Handbook of

Thermal
Process
Modeling
of Steels
Gur/Handbook of Thermal Process Modeling of Steels 190X_C000 Final Proof page i 6.11.2008 6:02pm Compositor Name: VBalamugundan
Gur/Handbook of Thermal Process Modeling of Steels 190X_C000 Final Proof page ii 6.11.2008 6:02pm Compositor Name: VBalamugundan
Handbook of
Thermal
Process
Modeling
of Steels
Edited by
Cemil Hakan Gür
Jiansheng Pan
Gur/Handbook of Thermal Process Modeling of Steels 190X_C000 Final Proof page iii 6.11.2008 6:02pm Compositor Name: VBalamugundan
CRC Press
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Gur/Handbook of Thermal Process Modeling of Steels 190X_C000 Final Proof page iv 6.11.2008 6:02pm Compositor Name: VBalamugundan
Contents
Preface............................................................................................................................................. vii
Editors .............................................................................................................................................. ix
Contributors ..................................................................................................................................... xi
Chapter 1 Mathematical Fundamentals of Thermal Process Modeling of Steels...................... 1
Jiansheng Pan and Jianfeng Gu
Chapter 2 Thermodynamics of Thermal Processing................................................................ 63
Sivaraman Guruswamy
Chapter 3 Physical Metallurgy of Thermal Processing ........................................................... 89
Wei Shi
Chapter 4 Mechanical Metallurgy of Thermal Processing .................................................... 121
Božo Smoljan
Chapter 5 Modeling Approaches and Fundamental Considerations ..................................... 185
Bernardo Hernandez-Morales
Chapter 6 Modeling of Hot and Warm Working of Steels ................................................... 225
Peter Hodgson, John J. Jonas, and Chris H.J. Davies
Chapter 7 Modeling of Casting.............................................................................................. 265
Mario Rosso
Chapter 8 Modeling of Industrial Heat Treatment Operations.............................................. 313
Satyam Suraj Sahay
Chapter 9 Simulation of Quenching ...................................................................................... 341
Caner S ¸ ims ¸ ir and C. Hakan Gür
Chapter 10 Modeling of Induction Hardening Processes ........................................................ 427
Valentin Nemkov
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v
Chapter 11 Modeling of Laser Surface Hardening.................................................................. 499
Janez Grum
Chapter 12 Modeling of Case Hardening................................................................................ 627
Gustavo Sánchez Sarmiento and María Victoria Bongiovanni
Chapter 13 Industrial Applications of Computer Simulation of Heat
Treatment and Chemical Heat Treatment ............................................................. 673
Jiansheng Pan, Jianfeng Gu, and Weimin Zhang
Chapter 14 Prospects of Thermal Process Modeling of Steels................................................ 703
Jiansheng Pan and Jianfeng Gu
Index............................................................................................................................................. 727
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vi
Preface
The whole range of steel thermal processing technology, from casting and plastic forming to
welding and heat treatment, not only produces workpieces of the required shape but also optimizes
the end-product microstructure. Thermal processing thus plays a central role in quality control,
service life, and the ultimate reliability of engineering components, and now represents a funda-
mental element of any company’s competitive capability.
Substantial advances in research, toward increasingly accurate prediction of the microstructure
and properties of workpieces produced by thermal processing, were based on solutions of partial
differential equations (PDEs) for temperature, concentration, electromagnetic properties, and stress
and strain phenomena. Until the widespread use of high-performance computers, analytical solution
of PDEs was the only approach to describe these parameters, and this placed severe limitations in
terms of prediction for engineering applications so that thermal process developments themselves
relied on empiricism and traditional practice. The level of inaccuracy inherent in computational
predictions hindered both materials performance improvements and process cost reduction.
Since the 1970s, the pace of development of computer technology has made possible effective
solution of PDEs in complicated calculations for boundary and initial conditions, as well as non-
linear and multiple variables. Mathematical models and computer simulation technology have
developed rapidly; currently well-established mathematical models integrate fundamental theories
of materials science and engineering including heat transfer, thermoelastoplastic mechanics, fluid
mechanics, and chemistry to describe physical phenomena occurring during thermal processing.
Further, evolution of transient temperature, stress–strain, concentration, microstructure, and flow
can now be vividly displayed through the latest visual technology, which can show the effects of
individual process parameters. Computation=simulation thus provides an additional decision-
making tool for both the process optimization and the design of plant and equipment; it accelerates
thermal processing technology development on a scientifically sound computational basis.
The basic mathematical models for thermal processing simulation gradually introduced to date
have yielded enormous advantages for some engineering applications. Continued research in this
direction attracts increasing attention now that the cutting-edge potential of future developments is
evident. Increasingly profound investigations are now in train globally. The number of important
research papers in the field has risen sharply over the last three decades. Even so, the existing
models are regarded as highly simplified by comparison with real commercial thermal processes.
This has meant that the application of computer simulation has thus far been relatively limited
precisely because of these simplifying assumptions, and their consequent limited computational
accuracy. Extensive and continuing research is still needed.
This book is now offered as both a contribution to work on the limitations described above and
as an encouragement to increase the understanding and use of thermal process models and
simulation techniques.
The main objectives of this book are, therefore, to provide a useful resource for thermal
processing of steels by drawing together
.
An approach to a fundamental understanding of thermal process modeling
.
A guide to process optimization
.
An aid to understand real-time process control
.
Some insights into the physical origin of some aspects of materials behavior
.
What is involved in predicting material response under real industrial conditions not easily
reproduced in the laboratory
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vii
Linked objectives are to provide
.
A summary of the current state of the art by introducing mathematical modeling method-
ology actually used in thermal processing
.
A practical reference (industrial examples and necessary precautionary measures are
included)
It is hoped that this book will
.
Increase the potential use of computer simulation by engineers and technicians engaged in
thermal processing currently and in the future
.
Highlight problems requiring further research and be helpful in promoting thermal process
research and applications
This project was realized due to the hard work of many people. We express our warm appreciation
to the authors of the respective chapters for their diligence and contribution. The editors are truly
indebted to everyone for their contribution, assistance, encouragement, and constructive criticism
throughout the preparation of this book.
Here, we also extend our sincere gratitude to Dr. George E. Totten (Totten Associates and a
former president of the International Federation for Heat Treatment and Surface Engineering
[IFHTSE]) and Robert Wood (secretary general, IFHTSE), whose initial encouragement made
this book possible, and to the staff of CRC Press and Taylor & Francis for their patience and
assistance throughout the production process.
C. Hakan Gür
Middle East Technical University
Jiansheng Pan
Shanghai, Jiao Tong University
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viii
Editors
C. Hakan Gür is a professor in the Department of Metallurgical
and Materials Engineering at Middle East Technical University,
Ankara, Turkey. He is also the director of the Welding Tech-
nology and Nondestructive Testing Research and Application
Center at the same university. Professor Gür has published
numerous papers on a wide range of topics in materials science
and engineering and serves on the editorial boards of national
and international journals. His current research includes simula-
tion of tempering and severe plastic deformation processes,
nondestructive evaluation of residual stresses, and microstruc-
tures obtained by various manufacturing processes.
Jiansheng Pan is a professor in the School of Materials Science
and Engineering at Shanghai Jiao Tong University, Shanghai,
China. He was an elected member of the Chinese Academy of
Engineering in 2001. Professor Pan’s expertise is in chemical
and thermal processing of steels (including nitriding, carburiz-
ing, and quenching) and their computer modeling and simula-
tion. He has established mathematical models of these processes
integrating heat and mass transfer, continuum mechanics, fluid
mechanics, numerical analysis, and software engineering. These
models have been used for computational simulation to design
and optimize thermal processes for parts with complicated shape.
Pan and his coworkers have published extensively in these areas
and have been awarded over 40 Chinese patents. In addition to a
number of awards for scientific and technological achievements,
Professor Pan was the president of the Chinese Heat Treatment Society (2003–2007) and is the
chairman of the Mathematical Modeling and Computer Simulation Activity Group of the Inter-
national Federation for Heat Treatment and Surface Engineering.
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Contributors
María Victoria Bongiovanni
Facultad de Ingeniería
Universidad Austral
Buenos Aires, Argentina
and
Facultad de Ciencias Exactas y Naturales
Universidad de Buenos Aires
Buenos Aires, Argentina
Chris H.J. Davies
Department of Materials Engineering
Monash University
Melbourne, Victoria, Australia
Janez Grum
Faculty of Mechanical Engineering
University of Ljubljana
Ljubljana, Slovenia
Jianfeng Gu
School of Materials Science and Engineering
Shanghai Jiao Tong University
Shanghai, China
C. Hakan Gür
Department of Metallurgical and Materials
Engineering
Middle East Technical University
Ankara, Turkey
Sivaraman Guruswamy
Department of Metallurgical Engineering
University of Utah
Salt Lake City, Utah
Bernardo Hernandez-Morales
Departamento de Ingeniería Metalúrgica
Universidad Nacional Autónoma de México
Mexico
Peter Hodgson
Centre for Material and Fibre Innovation
Institute for Technology Research and
Innovation
Deakin University
Geelong, Victoria, Australia
John J. Jonas
Department of Materials Engineering
McGill University
Montreal, Quebec, Canada
Valentin Nemkov
Fluxtrol, Inc.
Auburn Hills, Michigan
and
Centre for Induction Technology
Auburn Hills, Michigan
Jiansheng Pan
School of Materials Science and Engineering
Shanghai Jiao Tong University
Shanghai, China
Mario Rosso
R&D Materials and Technologies
Politecnico di Torino
Dipartimento di Scienza dei Materiali e
Ingegneria Chimica
Torino, Italy
and
Politecnico di Torino
Sede di Alessandria
Alessandria, Italy
Satyam Suraj Sahay
Tata Research Development and Design Centre
Tata Consultancy Services Limited
Pune, Maharashtra, India
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xi
Gustavo Sánchez Sarmiento
Facultad de Ingeniería
Universidad de Buenos Aires
Buenos Aires, Argentina
and
Facultad de Ingeniería
Universidad Austral
Buenos Aires, Argentina
Wei Shi
Department of Mechanical Engineering
Tsinghua University
Beijing, China
Caner S¸ims¸ir
Stiftung Institüt für Werkstofftechnik (IWT)
Bremen, Germany
Božo Smoljan
Department of Materials Science and
Engineering
University of Rijeka
Rijeka, Croatia
Weimin Zhang
School of Materials Science
and Engineering
Shanghai Jiao Tong University
Shanghai, China
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xii
1
Mathematical Fundamentals
of Thermal Process
Modeling of Steels
Jiansheng Pan and Jianfeng Gu
CONTENTS
1.1 Thermal Process PDEs and Their Solutions.......................................................................... 2
1.1.1 PDEs for Heat Conduction and Diffusion .................................................................. 2
1.1.2 Solving Methods for PDEs ......................................................................................... 5
1.2 Finite-Difference Method....................................................................................................... 6
1.2.1 Introduction of FDM Principle ................................................................................... 6
1.2.2 FDM for One-Dimensional Heat Conduction and Diffusion ..................................... 6
1.2.3 Brief Summary.......................................................................................................... 12
1.3 Finite-Element Method ........................................................................................................ 12
1.3.1 Brief Introduction...................................................................................................... 12
1.3.1.1 Stage 1: Preprocessing ................................................................................ 13
1.3.1.2 Stage 2: Solution ......................................................................................... 13
1.3.1.3 Stage 3: Postprocessing............................................................................... 13
1.3.2 Galerkin FEM for Two-Dimensional Unsteady Heat Conduction........................... 14
1.3.3 FEM for Three-Dimensional Unsteady Heat Conduction ........................................ 19
1.4 Calculation of Transformation Volume Fraction................................................................. 21
1.4.1 Interactions between Phase Transformation and Temperature ................................. 21
1.4.2 Diffusion Phase Transformation ............................................................................... 21
1.4.2.1 Modification of Additivity Rule for Incubation Period .............................. 23
1.4.2.2 Modification of Avrami Equation ............................................................... 25
1.4.2.3 Calculation of Proeutectoid Ferrite and Pearlite Fraction........................... 26
1.4.3 Martensitic Transformation....................................................................................... 28
1.4.4 Effect of Stress State on Phase Transformation Kinetics ......................................... 30
1.4.4.1 Diffusion Transformation............................................................................ 30
1.4.4.2 Martensitic Transformation ......................................................................... 30
1.5 Constitutive Equation of Solids ........................................................................................... 31
1.5.1 Elastic Constitutive Equation.................................................................................... 31
1.5.1.1 Linear Elastic Constitutive Equation........................................................... 31
1.5.1.2 Hyperelastic Constitutive Equation............................................................. 33
1.5.2 Elastoplastic Constitutive Equation .......................................................................... 36
1.5.2.1 Introduction ................................................................................................. 36
1.5.2.2 Yield Criterion............................................................................................. 36
1.5.2.3 Flow Rule .................................................................................................... 37
1.5.2.4 Hardening Law............................................................................................ 38
1.5.2.5 Commonly Used Plastic Constitutive Equations ........................................ 39
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1
1.5.2.6 Elastoplastic Constitutive Equation............................................................. 44
1.5.2.7 Thermal Elastoplastic Constitutive Equation .............................................. 45
1.5.3 Viscoplastic Constitutive Equation........................................................................... 47
1.5.3.1 One-Dimensional Viscoplastic Model ........................................................ 47
1.5.3.2 Viscoplastic Constitutive Equation for General Stress State ...................... 49
1.5.3.3 Commonly Used Viscoplastic Models........................................................ 49
1.5.3.4 Creep ........................................................................................................... 50
1.6 Basics of Computational Fluid Dynamics in Thermal Processing...................................... 53
1.6.1 Introduction............................................................................................................... 53
1.6.2 Governing Differential Equations for Fluid.............................................................. 53
1.6.2.1 Generalized Newton’s Law......................................................................... 53
1.6.2.2 Continuity Equation (Mass Conservation Equation) .................................. 54
1.6.2.3 Momentum Conservation Equation............................................................. 55
1.6.2.4 Energy Conservation Equation.................................................................... 55
1.6.3 General Form of Governing Equations..................................................................... 56
1.6.4 Simplified and Special Equations in Thermal Processing........................................ 56
1.6.4.1 Continuity Equation for Incompressible Source-Free Flow ....................... 57
1.6.4.2 Euler Equations for Ideal Flow................................................................... 57
1.6.4.3 Volume Function Equation ......................................................................... 58
1.6.5 Numerical Solution of Governing PDEs .................................................................. 58
References ....................................................................................................................................... 59
Steels are usually under the action of multiple physical variable fields, such as temperature field,
fluid field, electric field, magnetic field, plasm field, and so on during thermal processing. Thus, heat
conduction, diffusion, phase transformation, evolution of microstructure, and mechanical deform-
ation are simultaneously taken place inside. This chapter includes the mathematical fundamentals of
the most widely used numerical analysis methods for the solution of partial differential equations
(PDEs), and the basic knowledge of continuum mechanics, fluid mechanics, phase transformation
kinetics, etc. All these are indispensable for the establishment of the coupled mathematical models
and realization of numerical simulation of thermal processing.
1.1 THERMAL PROCESS PDEs AND THEIR SOLUTIONS
1.1.1 PDES FOR HEAT CONDUCTION AND DIFFUSION
The first step of computer simulation of thermal processing is to establish an accurate mathematical
model, i.e., the PDEs and boundary conditions that can quantificationally describe the related
phenomena.
The PDE describing the temperature field inside a solid is usually expressed as follows:
@
@x
l
@T
@x
_ _
þ
@
@y
l
@T
@y
_ _
þ
@
@z
l
@T
@z
_ _
þQ ¼ rc
p
@T
@t
(1:1)
where
T is the temperature
t is the time
x, y, z are the coordinates
l is the thermal conduction coefficient
r is the density
c
p
is the heat capacity
Q is the intensity of the internal heat resource
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2 Handbook of Thermal Process Modeling of Steels
Equation 1.1 has a very clear physical concept, and can be illustrated as in Figure 1.1. The first
item on the left-hand side of the equation is the net heat flux input to the infinitesimally small
element along axis x, i.e., the difference between the heat flux entering dQ
xin
and the heat flux
effusing dQ
xout
. The second and third items are the net heat flux along axes y and z, respectively
(Figure 1.1). The intensity of the internal heat source Q may be caused by different factors, such as
phase transformation, plastic work, electricity current, etc. The right-hand side of the equation
stands for the change in heat accumulating in the infinitesimal element per time unit due to the
temperature change. Equation 1.1 shows that the sum of the heat input and heat generated by the
internal heat source is equal to the change in heat accumulating for an infinitesimal element in each
time unit, so it functions in accordance with the energy conservative law. The heat conduction
coefficient l, density r, heat capacity c
p
, and the intensity of the internal heat source are usually the
functions of temperature, making Equation 1.1 a nonlinear PDE.
There are three kinds of boundary conditions for heat exchange in all kinds of thermal
processing technologies.
The first boundary condition S
1
: The temperature of the boundary (usually certain surfaces) is
known; it is a constant or function of time.
T
s
¼ C(t) (1:2)
The second boundary condition S
2
: The heat flux of the boundary is known.
l
@T
@n
¼ q (1:3)
where
@T=@n is the temperature gradient on the boundary along the external normal direction
q is the heat flux through the boundary surface
The third boundary condition S
3
: The heat transfer coefficient between the workpiece and
environment is known.
z
dQ
z out
dQ
z in
dQ
y out
dQ
z in
dQ
y in
dQ
x out
x
y
FIGURE 1.1 Heat flux along coordinates subjected to an infinitesimal element.
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Mathematical Fundamentals 3
Àl
@T
@n
_ _
¼ h(T
a
ÀT
s
) (1:4)
where
T
a
is the environment temperature
T
s
is the surface temperature of the workpiece
h is the overall heat transfer coefficient, representing the heat quantity exchanged between
the workpiece surface and the environment per unit area and unit time when their tempera-
ture difference is 18C
It is worth mentioning that only convective heat transfer occurs in some cases; however, radiation
heat transfer should also be considered in other complicated ones, such as gas quenching and
heating under protective atmosphere. Hence, the overall heat transfer coefficient h should be the sum
of the convective heat transfer coefficient h
c
and the radiation heat transfer coefficient h
r
. Therefore,
we have
h ¼ h
c
þh
r
(1:5)
The radiation heat transfer coefficient h
r
can be obtained as follows:
h
r
¼ «s(T
2
a
þT
2
s
)(T
a
þT
s
) (1:6)
where
« is the radiation emissivity of the workpiece
s is the Stefan–Boltzmann constant
The boundary condition can be set according to the specific thermal process, and the tempera-
ture field inside the workpiece at different times, the so-called unsteady temperature field, can be
obtained by solving Equation 1.1. When the temperature field inside the workpiece does not change
with time any more, it arrives at the steady temperature field, and the left-hand side of Equation 1.1
becomes zero.
The unsteady concentration field inside the workpiece subjected to carburizing or nitriding is
usually governed by the following PDE.
@
@x
D
@C
@x
_ _
þ
@
@y
D
@C
@y
_ _
þ
@
@z
D
@C
@z
_ _
¼
@C
@t
(1:7)
where
C is the concentration of the element being penetrated (carbon or nitrogen)
D is the diffusion coefficient
The boundary conditions can also be classified into the following three kinds.
Boundary s
1
: The surface concentration is known.
C
s
¼ C (1:8)
Boundary s
2
: The mass flux through the surface is known.
D
@C
@n
_ _
¼ q (1:9)
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4 Handbook of Thermal Process Modeling of Steels
Boundary s
3
: The mass transfer coefficient between the workpiece surface and environment
(ambient media) is known.
ÀD
@C
@n
_ _
¼ b(C
g
ÀC
s
) (1:10)
where
D is the diffusion coefficient
b is the mass transfer coefficient
C
g
is the atmosphere potential of carbon (or nitrogen)
C
s
is the surface concentration of carbon (or nitrogen)
Although the diffusion and heat conduction PDEs describe different physical phenomena, their
mathematical expression and solving method are exactly the same.
1.1.2 SOLVING METHODS FOR PDES
Usually, there are two methods to solve the PDEs, analytical method and numerical method. The
analytical method, taking specific boundary conditions and initial conditions, can obtain the analytical
solution by deduction (for example, variables separation method), which is a type of mathematical
representation clearly describing certain field variables under space coordinates and time.
The analytical solution has the advantage of concision and accuracy, so it is also called exact
solution. Although it plays an important role in fundamental research, it is only applicable to very
few cases with relatively simple boundary and initial conditions. Therefore, the analytical solution
cannot cope with massive problems under practical manufacture environment, which are featured
with complicated boundary conditions and a high degree of nonlinearity.
The numerical solution, also named approximate solution, is applicable for different kinds
of boundary conditions and can cope with nonlinear problems. It is the most basic simulation
method in engineering. Up to now, the finite-element method (FEM) and finite-difference method
(FDM) are the most widely used methods in simulation of the process, and their common
characteristic is discretization of continuous functions, thus transforming the PDEs into large
systems of simultaneous algebraic equations and solving the large algebraic equation group finally
(Figure 1.2).
y
f
1
f
0
f
−1
x
−1
x
0
x
1
y = f (x)
x
FIGURE 1.2 Discretization of the continuous function.
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Mathematical Fundamentals 5
1.2 FINITE-DIFFERENCE METHOD
1.2.1 INTRODUCTION OF FDM PRINCIPLE
First, for a continuous function of x, namely f(x), f
À1
, f
0
, and f
1
are retained as the values of f at x
À1
,
x
0
, and x
1
, respectively (Figure 1.2). When the function has all its derivatives defined at x
0
and f
1
, f
À1
can be expressed by a Taylor series as follows:
f
1
¼ f
0
þDx Á f
0
0
þ
(Dx)
2
2!
f
00
0
þ
(Dx)
3
3!
f
000
0
þ
(Dx)
iV
4!
f
iV
0
þÁ Á Á (1:11)
f
À1
¼ f
0
ÀDx Á f
0
0
þ
(Dx)
2
2!
f
00
0
À
(Dx)
3
3!
f
000
0
þ
(Dx)
iV
4!
f
iV
0
ÀÁ Á Á (1:12)
Truncating the items after (Dx)
2
, Equation 1.11 can be written as
@f
@x
¸
¸
¸
¸
x¼x
0
¼ f
0
0
¼
f
1
Àf
0
Dx
À
Dx
2
f
00
0
%
f
1
Àf
0
Dx
(1:13)
Equation 1.13 is the first-order forward difference with its truncation error of V(Dx). Here V(Dx) is a
formal mathematical notation, which represents terms of order Dx.
In the same way, another difference scheme from Equation 1.12 can be obtained as follows:
@f
@x
¸
¸
¸
¸
x¼x
0
¼ f
0
0
¼
f
0
Àf
À1
Dx
þ
Dx
2
f
00
0
%
f
0
Àf
À1
Dx
(1:14)
This is the first-order backward difference with its truncation error of V(Dx).
Subtracting Equation 1.12 from Equation 1.11 yields
@f
@x
¼ f
0
0
¼
f
1
Àf
À1
2
þ2
(Dx)
2
3!
f
000
0
%
f
1
Àf
À1
2
(1:15)
Equation 1.15 is the second-order central difference with its truncation error of V(Dx
2
).
Summing Equations 1.11 and 1.12, and solving for @
2
f=@x
2
, we have
@
2
f
@x
2
¼ f
00
0
¼
f
1
À2f
0
þf
À1
(Dx)
2
þ2
(Dx)
2
4!
f
iV
0
%
f
1
À2 f
0
þf
À1
(Dx)
2
(1:16)
Equation 1.16 is the second-order central second difference with its truncation error of V(Dx
2
).
It can be observed that the truncation error, originating from the replacement of the partial
derivatives by finite-difference quotients, makes the FDM solution an approximate one; however,
the accuracy can be improved by reducing the step size.
1.2.2 FDM FOR ONE-DIMENSIONAL HEAT CONDUCTION AND DIFFUSION
In this section, two simple cases are taken to elucidate the FDM to solve the PDEs in engineering.
The first case is the unsteady, one-dimensional heat conduction PDE without an internal heat
resource item, and the second one is the one-dimensional diffusion PDE.
The governing PDE for the unsteady, one-dimensional heat conduction without an internal heat
resource item has the following concise form:
a
@
2
T
@x
2
¼
@T
@t
(1:17)
Gur/Handbook of Thermal Process Modeling of Steels 190X_C001 Final Proof page 6 3.11.2008 3:17pm Compositor Name: BMani
6 Handbook of Thermal Process Modeling of Steels
where a¼l= rc
p
, x and t are independent variables. Equation 1.17 has two independent variables,
x and t.
Replacing the partial derivatives in Equation 1.17 with finite-difference quotients, the difference
equation can be obtained as follows:
T
n
iÀ1
À2T
n
i
þT
n
iþ1
(Dx)
2
¼
1
a
T
nþ1
i
ÀT
n
i
Dt
(1:18)
where
i is the running index in the x direction
n is the running index in the t direction
When one of the independent variables is a marching variable, such as t in Equation 1.17, it is
conventional to denote the running index for this marching variable by n and to display this index as
a superscript in the finite-difference quotient (Figure 1.3), T
n
iÀ1
, T
n
i
, and T
n
iþ1
are the temperatures on
node i À1, i, and i þ1 at time level n, respectively, and T
nþ1
i
is the temperature on node i þ1 at time
level n þ1.
With some rearrangement, this equation can be written as
T
nþ1
i
¼ F
0
T
n
iþ1
þF
0
T
n
iÀ1
þ(1 À2F
0
)T
n
i
(1:19)
where
F
0
¼
aDt
(Dx)
2
¼
l Á Dt
rc
p
(Dx)
2
Equation 1.19 is written with temperatures at time level n on the right-hand side and temperatures
at time level n þ1 on the left-hand side. Within the time-marching philosophy, all temperatures at
level n are known and those at level n þ1 are to be calculated. Of particular significance is that only
one unknown T
nþ1
i
appears in Equation 1.19. Hence, Equation 1.19 allows for the immediate
solution of T
nþ1
i
from the known temperatures at time level n.
Equation 1.19 is one of the so-called explicit finite-difference approaches, which provide a
straightforward mechanism to accomplish this time marching (Figure 1.3). However, this approach
T
Δx
i – 1 i + 1 i
Δx
n + 1
n
x
FIGURE 1.3 Illustration of discretization and time marching.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C001 Final Proof page 7 3.11.2008 3:17pm Compositor Name: BMani
Mathematical Fundamentals 7
has the limitation that only when the stability criterion F
0
1=2 is met, the converged solution can be
obtained. The truncation error can be estimated as V(Dx
2
)(Dt).
Writing the spatial difference on the right-hand side of Equation 1.17 in terms of temperatures at
time level n þ1, we can obtain
a Á
T
nþ1
iÀ1
À2T
nþ1
i
þT
nþ1
iþ1
(Dx)
2
¼
T
nþ1
i
ÀT
n
i
Dt
(1:20)
With some rearrangement, Equation 1.21 can be written as
F
0
T
nþ1
iÀ1
À(2F
0
þ1)T
nþ1
i
þF
0
T
nþ1
iÀ1
¼ T
n
i
(1:21)
Observing Equation 1.21, the unknown T
nþ1
i
is not only expressed in terms of the known temper-
atures at time level n, namely T
n
i
, but also in terms of other unknown temperatures at time level
n þ1, namely, T
nþ1
iÀ1
and T
nþ1
iþ1
. In other words, Equation 1.21 represents one equation with three
unknowns, namely T
nþ1
iÀ1
, T
nþ1
i
, and T
nþ1
iþ1
. Hence, Equation 1.21 applied at a given grid point i does
not stand alone; it cannot by itself result in a solution for T
nþ1
i
. Rather, Equation 1.21 must be
written at all interior grid points, resulting in a system of algebraic equations from which the
unknowns T
nþ1
i
for all i can be solved simultaneously.
Equation 1.21 is one of the so-called implicit finite-difference approaches, in which the unknown
must be obtained by means of simultaneous solution of the difference equations applied at all grid
points arrayed at a given time level. Because of this need to solve large systems of simultaneous
algebraic equations, implicit methods are usually involved with the manipulations of large matrices.
One advantage of these methods lies in the fact that they are unconditionally stable, i.e., they can
always get the converged solution. Their truncation error can also be estimated as V(Dx
2
) Á (Dt).
There are different difference equations that can represent Equation 1.17 except Equations 1.21
and 1.22, which are the only two of many difference representations of the original PDE. For
example, writing the spatial difference on the right-hand side in terms of average temperatures
between time level n and n þ1, Equation 1.17 can be represented by
a
T
n
iÀ1
À2T
n
i
þT
n
iþ1
2(Dx)
2
þ
T
nþ1
iÀ1
À2T
nþ1
i
þT
nþ1
iþ1
2(Dx)
2
_ _
¼
T
nþ1
i
ÀT
n
i
Dt
ÀF
0
T
nþ1
iÀ1
þ2(1 þF
0
)T
nþ1
i
ÀF
0
T
nþ1
iþ1
¼ F
0
T
n
iÀ1
þ2(1 ÀF
0
)T
n
i
þF
0
T
n
iþ1
(1:22)
This special type of differencing employed in Equation 1.22 is called the Crank–Nicolson form,
which is also unconditionally stable and has a small truncation error of V(Dx)
2
(Dt)
2
.
As a typical case of one-dimensional heat conduction without an internal heat resource, an infinite
plate with a thickness of d is subjected to the boundary condition that can be expressed as follows:
h(T
a
ÀT
s
) ¼ Àl
@T
@n
¸
¸
¸
¸
x¼0
(1:23)
The spatial discretization is shown in Figure 1.4, generating mþ1 nodes from surface (node 0) to
center (node m). Here, because of the symmetry half of the slab can only be considered, and the
symmetry axis can be set as the adiabatical boundary.
For the surface node (i ¼0), the boundary condition is introduced and the Crank–Nicolson form
can be obtained as follows:
h T
a
À
1
2
T
nþ1
0
þT
n
0
_ _
_ _
À
l
2Dx
T
nþ1
0
ÀT
nþ1
1
þT
n
0
ÀT
n
1
_ _
¼
Dxrc
p
2Dt
T
nþ1
0
ÀT
n
0
_ _
(1:24)
Gur/Handbook of Thermal Process Modeling of Steels 190X_C001 Final Proof page 8 3.11.2008 3:17pm Compositor Name: BMani
8 Handbook of Thermal Process Modeling of Steels
With some rearrangement, Equation 1.24 can be written as
(1 þF
0
þBi)T
nþ1
0
ÀF
0
T
nþ1
1
¼ (1 ÀF
0
ÀBi)T
n
0
þF
0
T
n
1
þ2BiT
a
(1:25)
where Bi ¼hDt=Dx.
For the central node (i ¼m), the adiabatical boundary @T=@x ¼0 is input, and the difference
equation is
(1 þF
0
)T
nþ1
mÀ1
ÀF
0
T
nþ1
mÀ1
¼ (1 ÀF
0
)T
n
m
þF
0
T
n
mÀ1
(1:26)
The finite-difference form for transient heat conduction in the infinite plate is composed by
Equations 1.22, 1.25, and 1.26, providing mþ1 algebraic equations for mþ1 unknown T
i
for all
nodes. The unique solution for the temperature field can usually be obtained by a mature algorithm.
The one-dimensional diffusion PDE (Equation 1.27) and its difference equations have the same
form as that of the unsteady, one-dimensional heat conduction without an internal heat resource.
Hence, the corresponding equations are briefly repeated and then entered into solving of the
algebraic equation group.
D
@
2
C
@X
2
¼
@C
@t
(1:27)
The boundary conditions at the surface node and the center node are the third type of boundary
condition and the adiabatical condition, respectively, and are listed as follows:
ÀD
@C
@X
¸
¸
¸
¸
x¼0
¼ b(C
g
ÀC
s
)
D
@C
@X
¸
¸
¸
¸
x¼m
¼ 0
_
¸
¸
¸
_
¸
¸
¸
_
(1:28)
d
2
T
0 1 2 i m x
/
FIGURE 1.4 Spatial difference scheme of nodes for an infinite plate.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C001 Final Proof page 9 3.11.2008 3:17pm Compositor Name: BMani
Mathematical Fundamentals 9
For the inner nodes (i ¼1 Á Á Á mÀ1), the Crank–Nicolson difference form can be written as
ÀF
0
C
nþ1
iÀ1
þ2(1 þF
0
)C
nþ1
i
ÀF
0
C
nþ1
iþ1
¼ F
0
C
n
iÀ1
þ2(1 ÀF
0
)C
n
i
þF
0
C
n
iþ1
(1:29)
where F
0
¼
(D Á Dt)
(Dx)
2
.
For the surface node (i ¼0), the Crank–Nicolson form is
(1 þF
0
þBi)C
nþ1
0
ÀF
0
C
nþ1
1
¼ (1 ÀF
0
ÀBi)C
n
0
þF
0
C
n
1
þ2BiC
g
(1:30)
For the central node (i ¼m), the difference equation is
(1 þF
0
)C
nþ1
m
ÀF
0
C
nþ1
mÀ1
¼ (1 ÀF
0
)C
n
m
þF
0
C
n
mÀ1
(1:31)
The algebraic equation group constituted by Equations 1.29 through 1.31 can be expanded and
written in the following matrix form:
d
0
a
0
b
1
d
1
a
1
.
.
.
.
.
.
.
.
.
b
i
d
i
a
i
.
.
.
.
.
.
.
.
.
b
mÀ1
d
mÀ1
a
mÀ1
b
m
d
m
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
C
0
C
1
.
.
.
C
i
.
.
.
C
mÀ1
C
m
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
¼
d
0
0
a
0
0
b
0
1
d
0
1
a
0
1
.
.
.
.
.
.
.
.
.
b
0
i
d
0
i
a
0
i
.
.
.
.
.
.
.
.
.
b
0
mÀ1
d
0
mÀ1
a
0
mÀ1
b
0
m
d
0
m
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
Â
C
0
C
1
.
.
.
C
i
.
.
.
C
mÀ1
C
m
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
n
þ
2lC
0
0
.
.
.
0
.
.
.
0
0
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
(1:32)
where
d
0
¼ 1 þF
0
þBi
d
1
¼ d
2
¼ Á Á Á ¼ d
mÀ1
¼ 2(1 þF
0
)
d
m
¼ 1 þF
0
b
1
¼ b
2
¼ Á Á Á ¼ b
m
¼ ÀF
0
a
0
¼ a
1
¼ Á Á Á ¼ a
mÀ1
¼ ÀF
0
d
0
0
¼ 1 ÀF
0
ÀBi
d
0
1
¼ d
0
2
¼ Á Á Á ¼ d
0
mÀ1
¼ 2(1 ÀF
0
)
d
0
m
¼ 1 ÀF
0
b
0
1
¼ b
0
2
¼ Á Á Á ¼ b
0
m
¼ F
0
a
0
0
¼ a
0
1
¼ Á Á Á ¼ a
0
mÀ1
¼ ÀF
Gur/Handbook of Thermal Process Modeling of Steels 190X_C001 Final Proof page 10 3.11.2008 3:17pm Compositor Name: BMani
10 Handbook of Thermal Process Modeling of Steels
When the concentration of the nodes at time level n is known, the right-hand side of Equation 1.32
can be simplified as a column matrix. Thus, we obtain
d
0
a
0
b
1
d
1
a
1
.
.
.
.
.
.
.
.
.
b
i
d
i
a
i
.
.
.
.
.
.
.
.
.
b
mÀ1
d
mÀ1
a
mÀ1
b
m
d
m
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
C
0
C
1
.
.
.
C
i
.
.
.
C
mÀ1
C
m
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
nþ1
¼
F
0
F
1
.
.
.
F
i
.
.
.
F
mÀ1
F
m
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
(1:33)
The coefficient matrix on the left-hand side of Equation 1.33 is a tridiagonal matrix, defined as
having nonzero elements only along the three diagonals, which are marked with three dashed lines.
The solution of the system of equations denoted by Equation 1.33 involves the manipulation of the
tridiagonal arrangement; such solutions are usually obtained using Thomas’ algorithm, which has
become almost standard for the treatment of tridiagonal systems of equations. A description of this
algorithm is given as follows.
First, Equation 1.33 is changed into an upper bidiagonal form by dropping the first term of each
equation, replacing the coefficient of the main-diagonal term by Equation 1.34, and replacing the
right-hand side with Equation 1.35.
d
i
*
¼ d
i
À
b
i
d
iÀ1
*
a
iÀ1
(i ¼ 1, 2, 3, . . . , m À1, m) (1:34)
F
i
*
¼ F
i
À
b
i
d
iÀ1
*
F
iÀ1
*
(i ¼ 1, 2, 3, . . . , m À1, m) (1:35)
Then Equation 1.33 transforms into an upper bidiagonal form as follows:
d
0
a
0
d
1
*
a
1
.
.
.
.
.
.
.
.
.
d
i
*
a
i
.
.
.
.
.
.
.
.
.
d
mÀ1
*
a
mÀ1
d
m
*
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
C
0
C
1
.
.
.
C
i
.
.
.
C
mÀ1
C
m
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
nþ1
¼
F
0
F
1
*
.
.
.
F
i
*
.
.
.
F
mÀ1
*
F
m
*
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
(1:36)
The elements with the superscript asterisk are those subjected to Gaussian elimination. The last
equation in Equation 1.36 has only one unknown. Solving C
nþ1
m
from Equation 1.37, all other
unknowns are found in sequence from Equation 1.38, starting from C
nþ1
mÀ1
to C
nþ1
1
.
C
nþ1
m
¼
F
m
*
d
m
*
(1:37)
C
nþ1
i
¼
F
i
*
Àa
i
C
nþ1
iþ1
_ _
d
i
*
(i ¼ m À1, m À2, . . . , 2, 1) (1:38)
Gur/Handbook of Thermal Process Modeling of Steels 190X_C001 Final Proof page 11 3.11.2008 3:17pm Compositor Name: BMani
Mathematical Fundamentals 11
The concentration of the surface node C
nþ1
0
can be obtained by
C
nþ1
0
¼
F
0
Àa
0
C
nþ1
1
_ _
d
0
(1:39)
So far, the concentration of all nodes at time level n þ1 has been calculated. Sometimes, the activity
is used instead of the concentration in diffusion problems such as the nitriding process.
1.2.3 BRIEF SUMMARY
The main advantage of FDM lies in its rigorous mathematical derivation, and it is very simple when
applied in one-dimensional problems. For the two- and three-dimensional problems, FDM can also
be applied but for objects with relatively simple shapes due to its limitation in coping with
complicated-shape boundaries. Hence, the FEM method is mainly used in the simulation of
temperature fields and concentration fields with three-dimensional complicated-shape parts.
1.3 FINITE-ELEMENT METHOD
The FEM, sometimes referred to as finite-element analysis (FEA), is a computational technique used
to obtain approximate solutions of boundary value problems in engineering. Simply stated, a
boundary value problem is a mathematical problem in which one or more dependent variables
must satisfy a differential equation everywhere within a known domain of independent variables
and satisfy specific conditions on the boundary of the domain. Usually, FEM divides the definition
domain into reasonably defined subdomains (element) by hypothesis and supposes the unknown
state variable function in each element approximately defined, so that the approximate solution of
boundary value and initial value problems is thus obtained. Since the respectively defined functions
can be harmonized at element nodes or certain joint points, the unknown function can approxi-
mately be expressed in the whole definition domain.
Because of the extraordinary flexibility of element division, the FEM elements can fit well to
objects with complex shape and the boundaries with complex curved surfaces. For example,
complex three-dimensional regions can be effectively filled by tetrahedral elements, similar to
triangular elements filling a two-dimensional region. Therefore, the FEM is the most widely used
method in heat treatment numerical simulation so far.
FEM has been dissertated in detail in related monographs [1–3]. Hence, a brief introduction is
presented in this section.
1.3.1 BRIEF INTRODUCTION
No matter what the physical nature of the problem, the standard FEM is always performed with a
sequential series of steps. Certain steps in formulating an FEA of a physical problem are common to
all such analyses, whether structural, heat transfer, fluid flow, or some other problems. The steps are
described as follows:
1. Definition of problem and its definition domain
2. Discretization of the definition domain
3. Determination of all kinds of state variables
4. Formulations of the problem
5. Establishing of coordinate system
6. Construction of the approximate function for elements
7. Derivation of element matrix and equation
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12 Handbook of Thermal Process Modeling of Steels
8. Coordinate transformation
9. Assembly of element equation
10. Introduction of the boundary condition
11. Solution to the final algebraic equation
12. Explanation of the results
When FEM for a specific engineering problem is performed by computer (these steps are embodied
in commercial finite-element software packages), it usually involves three stages of activity:
preprocessing, solution, and postprocessing.
1.3.1.1 Stage 1: Preprocessing
The preprocessing stage involves the preparation of data, such as nodal coordinates, connectivity,
boundary conditions, loading, and materials information. It is generally described as defining the
model and includes the following:
.
Define the geometric domain of the problem
.
Define the element type(s) to be used
.
Define the material properties of the elements
.
Define the geometric properties of the elements (length, area, and the like)
.
Define the element connectivities (mesh of the model)
.
Define the physical constraints (boundary conditions)
.
Define the loadings
1.3.1.2 Stage 2: Solution
The solution stage involves stiffness generation, stiffness modification, and solution of equations,
resulting in the evaluation of nodal variables. Other derived quantities, such as gradients for stresses,
may be evaluated at this stage. In other words, the finite-element software assembles the governing
algebraic equations in matrix form and computes the unknown values of the primary field variable(s).
The computed values are then used by back substitution to compute additional derived variables, such
as reaction forces, element stresses, and heat flow.
1.3.1.3 Stage 3: Postprocessing
Analysis and evaluation of the solution results is referred to as postprocessing, so the postprocessing
stage deals with the presentation of results. Typically, the deformed configuration, mode shapes,
temperature, and stress distribution are computed and displayed at this stage. Postprocessor software
contains sophisticated routines used for sorting, printing, and plotting selected results from a finite-
element solution. Examples of operations that can be accomplished include
.
Sort element stresses in order of magnitude
.
Check equilibrium
.
Calculate factors of safety
.
Plot deformed structural shape
.
Animate dynamic model behavior
.
Produce color-coded temperature plots
While solution data can be manipulated in many ways in postprocessing, the most important
objective is to apply sound engineering judgment in determining whether the solution results are
physically reasonable.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C001 Final Proof page 13 3.11.2008 3:17pm Compositor Name: BMani
Mathematical Fundamentals 13
1.3.2 GALERKIN FEM FOR TWO-DIMENSIONAL UNSTEADY HEAT CONDUCTION
The method of weighted residuals, especially the embodiment of the Galerkin FEM, is a powerful
mathematical tool that provides a technique for formulating a finite-element solution approach to
practically any problem for which the governing differential equation and boundary conditions can
be written.
Here, two-dimensional unsteady heat conduction is taken as an example to derive the FEM
formulations by Galerkin’s weighted residual method.
The governing PDE for unsteady, two-dimensional heat conduction with an internal heat
resource is
l
@
2
T
@x
2
þ
@
2
T
@y
2
_ _
þQ Àrc
p
@T
@t
¼ 0 (1:40)
The initial condition, supposing the temperature field is known, can be written as
t ¼ 0: T ¼ T
0
(1:41)
The three types of boundary conditions have been listed by Equations 1.2 through 1.4.
The right-hand side of Equation 1.40 equals zero when the column vector T, the exact solution
of the temperature field, is substituted. On the contrary, the approximate solution T makes the
residual error:
R ¼ l
@
2
T
@x
2
þ
@
2
T
@y
2
_ _
þQ Àrc
p
@T
@t
(1:42)
The basic idea of the weighted residual method is to construct a suitable weight function so that the
integration of products by residual error and weight function equals zero; the approximate solution
on the whole domain can thus be obtained. Therefore, we have
__
D
W
i
l
@
2
T
@x
2
þ
@
2
T
@y
2
_ _
Àrc
p
@T
@t
þQ
_ _
dx dy ¼ 0 (1:43)
where W
i
is the weight function.
Several variations of the weighted residual method exist and the techniques vary primarily in
how the weight functions are determined or selected. The most common techniques are point
collocation, subdomain collocation, least squares, and Galerkin’s method [4].
The second-order differential item in Equation 1.43 can be transformed into a first-order item by
integration in parts. Therefore, the second-order differential item can be expressed as
__
D
W
i
l
@
2
T
@x
2
þ
@
2
T
@y
2
_ _ _ _
dx dy ¼ À
__
D
l
@W
i
@x
@T
@x
þ
@W
i
@y
@T
@y
_ _
dx dy þ
_
S
W
i
l
@T
@n
ds (1:44)
and
_
S
W
i
l
@T
@n
ds ¼
_
S
1
W
i
l
@T
@n
ds þ
_
S
2
W
i
l
@T
@n
ds þ
_
S
3
W
i
l
@T
@n
ds (1:45)
Gur/Handbook of Thermal Process Modeling of Steels 190X_C001 Final Proof page 14 3.11.2008 3:17pm Compositor Name: BMani
14 Handbook of Thermal Process Modeling of Steels
Since the temperature on boundary S
1
is known, we have
_
S
1
W
i
l(@T=@n)ds ¼ 0. Substituting
Equations 1.44 and 1.45 into Equation 1.43, we can get
__
D
l
@W
i
@x
@T
@x
þ
@W
i
@y
@T
@y
_ _
dx dy þW
i
rc
p
@T
@t
ÀQ
_ _
dx dy ¼
_
S
2
W
i
l
@T
@n
ds þ
_
S
3
W
i
l
@T
@n
ds (1:46)
The element analysis is to establish the formulations by which the continuous function in the
subdomain DD can be expressed by the node values, i.e., the function of the node values. Supposing
there are n elements in the solution domain, and there are m nodes in each element with the
temperature T
i
(i ¼1, 2, . . . , m), the unknown temperature T
e
(x, y, z)
defined in the element can be
expressed as the interpolation function of each node. Therefore, we have
T
e
(x, y, z)
¼ N
1
T
1
þN
2
T
2
þÁ Á Á þN
m
T
m
¼ [N
i
]{T
i
} (1:47)
where N
i
is the shape function, which is a function of the components of each element nodes (x
i
, y
i
, z
i
)
and those of the location (x, y, z).
For example, the shape functions of a triangle element with three nodes can be simply derived
and expressed as
N
i
(x, y) ¼
1
2A
(a
i
þb
i
x þc
i
y)
N
j
(x, y) ¼
1
2A
(a
j
þb
j
x þc
j
y)
N
m
(x, y) ¼
1
2A
(a
m
þb
m
x þc
m
y)
(1:48)
where
A ¼
1
2
(b
i
c
j
Àb
j
c
i
)
a
i
¼ x
j
y
m
Àx
m
y
j
; a
j
¼ x
m
y
i
Àx
i
y
m
; a
m
¼ x
i
y
j
Àx
j
y
i
b
i
¼ y
j
Ày
m
; b
j
¼ y
m
Ày
i
; b
m
¼ y
i
Ày
j
c
i
¼ x
m
Àx
j
; c
j
¼ x
i
Àx
m
; c
m
¼ x
j
Àx
i
Although the shape functions for different types of elements have different forms, they have
common characteristics and can be obtained by the geometrical method. Especially the coefficients
in the shape functions are the functions of the coordinates of each node, that is,
N
i
(x, y, z) ¼ F(x
i
, y
i
, z
i
, x, y, z), i ¼ 1, 2, . . . , m (1:49)
Obviously, the shape functions are determined only by the coordinates of each node and the type of
element. Hence, the temperature on certain points in an element can be expressed as the function of
node temperature, namely, the column vector {T
i
} (see Equation 1.47).
Equation 1.46 is applicable in the whole solution domain D, so for its subdomains, i.e., each
element DD, we have
__
DD
l
@W
i
@x
@T
@x
þ
@W
i
@y
@T
@y
_ _
dx dy þW
i
rc
p
@T
@t
ÀQ
_ _
dx dy
¼
_
DS
2
W
i
l
@T
@n
ds þ
_
DS
3
W
i
l
@T
@n
ds (1:50)
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Mathematical Fundamentals 15
In Galerkin’s weighted residual method, the weight functions are chosen to be identical to the trial
function. Here, the shape functions are taken as the weight functions, for example, W
i
¼N
i
(x, y), and
substitute into Equation 1.50. Hence, we have
__
DD
l
@N
i
@x
@T
@x
þ
@N
i
@y
@T
@y
_ _
dx dy þN
i
rc
p
@T
@t
ÀQ
_ _
dx dy
¼
_
DS
2
N
i
l
@T
@n
ds þ
_
DS
3
N
i
l
@T
@n
ds (1:51)
Substituting Equation 1.47 into Equation 1.51, and introducing the boundary conditions from
Equations 1.2 through 1.4, we have
__
DD
l
@N
i
@x
@N
i
@x
T
i
þ
@N
j
@x
T
j
þ
@N
m
@x
T
m
_ _
þl
@N
i
@y
@N
i
@y
T
i
þ
@N
j
@y
T
j
þ
@N
m
@y
T
m
_ _ _
þ N
i
rc
p
Á N
i
@T
i
@t
þN
j
@T
j
@t
þN
m
@T
m
@t
_ _
ÀN
i
Q
_
dx dy
¼
_
DS
2
qN
i
ds À
_
DS
3
hN
i
(N
i
T
i
þN
j
T
j
ÀTa)ds (1:52)
Taking W
j
¼N
j
(x, y) and W
m
¼N
m
(x, y), and deriving in exactly the same way, can be obtained
as follows:
__
DD
l
@N
j
@x
@N
i
@x
T
i
þ
@N
j
@x
T
j
þ
@N
m
@x
T
m
þl
@N
j
@y
_ _
@N
i
@y
T
i
þ
@N
j
@y
T
j
þ
@N
m
@y
T
m
_ _ _
þ N
j
rc
p
N
i
@T
i
@t
þN
j
@T
j
@t
þN
m
@T
m
@t
_ _
ÀN
i
Q
_
dx dy
¼
_
DS
2
qN
j
ds À
_
DS
3
hN
j
(N
i
T
i
þN
j
T
j
ÀTa)ds (1:53)
__
DD
l
@N
m
@x
@N
i
@x
T
i
þ
@N
j
@x
T
j
þ
@N
m
@x
T
m
_ _
þl
@N
m
@y
@N
i
@y
T
i
þ
@N
j
@y
T
j
þ
@N
m
@y
T
m
_ _ _
þ N
m
rc
p
N
i
@T
i
@t
þN
j
@T
j
@t
þN
m
@T
m
@t
_ _
ÀN
i
Qdx dy
_
¼
_
DS
2
qN
m
ds À
_
DS
3
hN
m
(N
i
T
i
þN
j
T
j
ÀTa)ds (1:54)
For the interior elements, the right-hand side of Equations 1.52 through 1.54 equals zero respect-
ively; while for the boundary element, only the right-hand side of Equation 1.54 equals zero with the
assumption that only node i and j are on the boundary.
An equation group constructed by Equations 1.52 through 1.54 contains only the three
unknowns, T
i
, T
j
, and T
m
. After rearrangement, it can be written in matrix form as follows:
[K]
e
{T
e
} þ[C]
e
@
@t
{T}
e
¼ {r}
e
(1:55)
Gur/Handbook of Thermal Process Modeling of Steels 190X_C001 Final Proof page 16 3.11.2008 3:17pm Compositor Name: BMani
16 Handbook of Thermal Process Modeling of Steels
where
[K]
e
is the element stiffness matrix
{T}
e
is the column vector of temperature on element nodes (unknown)
[C]
e
is the element heat capacity matrix
{r}
e
is the element constant vector item
The element stiffness matrix assembled from Equations 1.52 through 1.54 is
[K]
e
¼
__
DD
l
@N
i
@x
Á
@N
i
@x
þ
@N
i
@y
Á
@N
i
@y
@N
j
@x
Á
@N
i
@x
þ
@N
j
@y
Á
@N
i
@y
@N
m
@x
Á
@N
i
@x
þ
@N
m
@y
Á
@N
i
@y
@N
i
@x
Á
@N
j
@x
þ
@N
i
@y
Á
@N
j
@y
@N
j
@x
Á
@N
j
@x
þ
@N
j
@y
Á
@N
j
@y
@N
m
@x
Á
@N
j
@x
þ
@N
m
@y
Á
@N
j
@y
@N
i
@x
Á
@N
m
@x
þ
@N
i
@y
Á
@N
m
@y
@N
j
@x
Á
@N
m
@x
þ
@N
j
@y
Á
@N
m
@y
@N
m
@x
Á
@N
m
@x
þ
@N
m
@y
Á
@N
m
@y
_
¸
¸
¸
¸
¸
¸
¸
_
_
¸
¸
¸
¸
¸
¸
¸
_
dx dy
þ
_
DS
2
q
N
i
N
j
0
_
¸
_
_
¸
_ds þ
_
DS
3
h
N
i
N
i
N
j
N
i
0
N
i
N
j
N
j
N
j
0
0 0 0
_
¸
_
_
¸
_ds (1:56)
Substituting Equation 1.48 into Equation 1.56, and integrating, we obtain
[K]
e
¼
l
4A
b
2
i
þc
2
i
b
i
b
j
þc
i
c
j
b
i
b
m
þc
i
c
m
b
j
b
i
þc
j
c
i
b
2
j
þc
2
j
b
j
b
m
þc
j
c
m
b
m
b
i
þc
m
c
i
b
m
b
j
þc
m
c
j
b
2
m
þc
2
m
_
_
_
_
þ
hl
ij
6
2 1 0
1 2 0
0 0 0
_
_
_
_
(1:57)
where
A is the area of element DD
l
ij
is the length of exterior boundary; l
ij
¼0 for the interior element
The coefficients b
i
, b
j
, b
m
, c
i
, c
j
, c
m
are determined by the coordinates of nodes. Obviously, every
element in [K]
e
is determined.
For the element heat capacity matrix, we have
[C]
e
¼
__
DD
rC
p
N
i
N
i
N
j
N
i
N
m
N
i
N
i
N
j
N
j
N
j
N
m
N
j
N
i
N
m
N
j
N
m
N
m
N
m
_
_
_
_
dx dy (1:58)
Substituting Equation 1.48 into Equation 1.58, and integrating, we obtain
__
DD
N
i
N
j
dx dy ¼
__
DD
N
i
N
m
dx dy ¼
__
DD
N
j
N
m
dx dy ¼
A
12
__
DD
N
i
N
i
dx dy ¼
__
DD
N
j
N
j
dx dy ¼
__
DD
N
m
N
m
dx dy ¼
A
6
(1:59)
Thus, Equation 1.58 can be rewritten as
[C]
e
¼
rc
p
A
12
2 1 1
1 2 1
1 1 2
_
_
_
_
(1:60)
Gur/Handbook of Thermal Process Modeling of Steels 190X_C001 Final Proof page 17 3.11.2008 3:17pm Compositor Name: BMani
Mathematical Fundamentals 17
The element constant vector item {r}
e
in Equation 1.55 can be expanded as
{p}
e
¼ {p
Q
}
e
þ{p
q
}
e
þ{p
h
}
e
(1:61)
where {p
Q
}
e
, {p
q
}
e
, {p
h
}
e
originate from the internal heat resource, heat flux in the second kind of
boundary condition, and the heat transfer coefficient in the third kind of boundary condition,
respectively.
The item {p
Q
}
e
can be obtained by
{p
Q
}
e
¼
_
DD
QN
i
dx dy þ
_
DD
QN
j
dx dy þ
_
DD
QN
m
dx dy (1:62)
When the internal heat resource intensity Q is a constant, we have
{P
Q
}
e
¼
AQ
3
1
1
1
_
_
_
_
_
_
(1:63)
When the internal heat resource intensity Q is a linear function, we have
{P
Q
}
e
¼
A
12
2Q
i
Q
j
Q
m
Q
i
2q
j
Q
m
Q
i
Q
j
2Q
m
_
_
_
_
(1:64)
where Q
i
, Q
j
, and Q
m
are the internal heat resource intensity on node i, j, and m, respectively.
The item {p
q
}
e
due to the heat flux on the boundary can be obtained by
{p
q
}
e
¼
_
DS
2
qN
i
ds þ
_
DS
2
qN
j
ds þ
_
DS
2
qN
m
ds (1:65)
When the heat flux through the boundary q is a constant, we have
{p
q
}
e
¼
l
ij
2
q
1
1
0
_
_
_
_
_
_
(1:66)
When the heat flux through the boundary q is a linear function, we have
{p
q
}
e
¼
l
ij
6
q
2q
i
þq
j
q
i
þ2q
j
0 þ0
_
_
_
_
_
_
(1:67)
The item {p
h
}
e
due to the heat transfer coefficient on the boundary can be obtained by
{p
h
}
e
¼
_
DC
3
hT
a
N
i
ds þ
_
DC
3
hT
a
N
j
ds þ
_
DC
3
hT
a
N
m
ds ¼
l
ij
2
hT
a
1
1
0
_
_
_
_
_
_
(1:68)
Gur/Handbook of Thermal Process Modeling of Steels 190X_C001 Final Proof page 18 3.11.2008 3:17pm Compositor Name: BMani
18 Handbook of Thermal Process Modeling of Steels
Therefore, the continuous function T
e
(x, y, t)
on the subdomains, i.e., the element DD, has been
expressed by the node temperature, and the algebraic equation group with the unknown variables
of node temperature has been established.
For the whole solution domain, the algebraic equation groups on each element are assembled
together so that a large-scale equation group can be obtained as follows:
[K]{T} þ[C]
@
@t
{T} À{P} ¼ 0 (1:69)
where
General stiffness matrix: [K] ¼

[K]
e
(1:69a)
Heat capacity matrix: [C] ¼

[C]
e
(1:69b)
Heat flux matrix: {P} ¼

{P}
e
(1:69c)
The solving of Equation 1.69 brings the solution of the temperature field for the unsteady two-
dimensional heat conduction. The evolution of temperature can be observed by recording the node
temperature at each time level, and the heating (or cooling) curves at special points can also be
extracted from the result files.
1.3.3 FEM FOR THREE-DIMENSIONAL UNSTEADY HEAT CONDUCTION
The principles and procedure in the FEM for three-dimensional unsteady heat conduction are
identical to those in the two-dimensional one, as presented in the previous section. The derivation
of its FEM formulations is more complex and can be found in related monographs [5–7]. Here, only
the derived results are briefly outlined.
The governing PDE of three-dimensional unsteady heat conduction with an internal heat
resource is repeated here.
l
@
2
T
@x
2
þ
@
2
T
@y
2
þ
@
2
T
@z
2
_ _
þQ ¼ rc
p
@T
@t
(1:70)
Supposing that there are total n elements (m nodes in each element) and p nodes after the
discretization of the whole solution domain, Equation 1.70 can be transformed into an algebraic
equation group as follows:
[K]{T} þ[C]
@T
@t
_ _
À{P} ¼ 0 (1:71)
[K] ¼

[K]
e
(1:71a)
[C] ¼

[C]
e
(1:71b)
{P} ¼

{P}
e
(1:71c)
[K]
e
¼
___
V
e
[B]
T
[D] [B]dv þ
__
S
e
h[N]
T
[N]ds (1:71d)
Gur/Handbook of Thermal Process Modeling of Steels 190X_C001 Final Proof page 19 3.11.2008 3:17pm Compositor Name: BMani
Mathematical Fundamentals 19
[C]
e
¼
___
V
e
rc
p
[N]
T
[N]dv (1:71e)
[p]
e
¼
___
V
e
Q[N]
T
dv þ
__
S
e
hT
a
[N]
T
ds (1:71f)
[D] ¼
l 0 0
0 l 0
0 0 l
_
_
_
_
(1:71g)
[B] ¼
@N
1
@x
@N
2
@x
. . .
@N
P
@x
@N
1
@y
@N
2
@y
. . .
@N
P
@y
@N
1
@z
@N
2
@z
. . .
@N
P
@z
_
¸
¸
¸
¸
¸
¸
¸
_
_
¸
¸
¸
¸
¸
¸
¸
_
(1:71h)
[N] ¼ [N
1
N
2
Á Á Á N
P
] (1:71i)
where
V
e
is the element volume
S
e
is the exterior boundaries
In the unsteady temperature field, the variable temperature T
(x,y,z,t)
is a function of spatial
location and time. Equation 1.71 is the spatial discretized formulation with the time differential
item @T=@t, which can be discretized by the difference method in a uniform format as follows:
u
@T
@t
_ _
t
þ(1 Àu)
@T
@t
_ _
tÀDt
¼
1
Dt
(T
t
ÀT
tÀDt
) (1:72)
If u ¼1, the backward difference format of time discretization is
@T
@t
_ _
t
¼
1
Dt
(T
t
ÀT
tÀDt
) (1:73)
Substituting Equation 1.73 into Equation 1.71, we get
[K] þ
1
Dt
[C]
_ _
{T
t
} ¼
1
Dt
[C]{T
tÀDt
} þ{P} (1:74)
If u ¼1=2, the Crank–Nicolson difference format (also named central difference format) of time
discretization can be obtained as
1
2
@T
@t
_ _
t
þ
@T
@t
_ _
tÀDt
_ _
¼
1
Dt
(T
t
ÀT
tÀDt
) (1:75)
Substituting Equation 1.75 into Equation 1.71, the corresponding FEM algebraic equation can be
obtained as follows:
[K] þ
2
Dt
[C]
_ _
{T
t
} ¼
2
Dt
[C] À[K]
_ _
{T
tÀDt
} þ
1
Dt
{P}
t
þ{P}
tÀDt
ð Þ (1:76)
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20 Handbook of Thermal Process Modeling of Steels
The Crank–Nicolson difference format is, in general, more accurate than the backward difference
method, in that it does not give preference to either temperature at time level t ÀDt or time level t
but, rather, gives equal credence to both.
In FDM of time, the key parameter governing solution accuracy is the selected time step Dt. In a
fashion similar to the FEM, in which the smaller the elements are, physically, the better is the
solution, the FDM converges more rapidly to the true solution as the time step is decreased.
When the temperature field at time level t ÀDt is known, and input into Equation 1.74 or
Equation 1.76, the temperature {T
t
} on all nodes at time level t can thus be solved, and the
marching solution can progress in time until a steady state is reached. The nodal temperatures,
recorded step by step at different time levels, constitute the evolution history of the three-dimen-
sional temperature field.
1.4 CALCULATION OF TRANSFORMATION VOLUME FRACTION
1.4.1 INTERACTIONS BETWEEN PHASE TRANSFORMATION AND TEMPERATURE
The latent heat releases as an internal heat source inside the solid when phase transformation occurs.
Thus, the kinetics of phase transformation strongly depends on the temperature history of steel parts,
but also strongly affects the temperature field inside. The interactions between phase transformation
and temperature are not one-way, but bilateral, increasing the complexity in the accurate numerical
simulation of the thermal processing.
The latent heat per time unit, expressed as the internal heat source in the heat conduction
equation, i.e., Equation 1.1, is usually calculated by the following Equation 1.77:
Q ¼ DH
DV
Dt
(1:77)
where
DH is the enthalpy difference when a new phase of unit volume forms from the parent phase
DV is the change of transformation fraction in the time step Dt
The calculation of the volume fraction is the key to predict the evolution of temperature and
microstructure during the thermal processing, as well as the final microstructure constituents and
rough mechanical property. Since phase transformations are usually classified into two categories
according to their mechanisms, diffusion transformation (for example, pearlite transformation),
and nondiffusion transformation, i.e., martensitic transformation, the mathematical models of the
transformation kinetics are very different.
In this section, the numerical method to calculate the transformed volume fraction of a new
phase is mainly introduced.
1.4.2 DIFFUSION PHASE TRANSFORMATION
A time–temperature–transformation (TTT) diagram describes the relationship between the trans-
formation starting, ending, and the transformed volume fraction during the isothermal process at
different temperatures. The isothermal kinetics equation, namely Johnson–Mehl equation [8],
provides a solid base for numerical simulation of thermal process although it cannot be directly
applied to calculate the volume fraction due to the nonisothermal process of the practical heating
or cooling process. Until now, the method proposed by Fernandes et al. [9] has been widely
accepted, in which the practical nonisothermal process is considered as many isothermal stages
with a tiny time duration as shown in Figure 1.5, and the effect of these stages can be summed
together according to Scheil’s additivity rule.
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Mathematical Fundamentals 21
Due to the strict limits of Johnson–Mehl equation, Avrami [10] proposed an empirical equation,
which has a simpler form and has been widely used, as follows:
f ¼ 1 Àexp(Àbt
n
) (1:78)
where
f is the volume fraction of a new phase
t is the isothermal time duration
b is a constant dependent on the temperature, composition of parent phase, and the grain size
n is also a constant dependent on the type of phase transformation and ranges from 1 to 4
Coefficient b and n at different temperatures are usually calculated from the experimentally
obtained TTT diagrams by the following equations:
n
(T)
¼
ln[ ln(1 Àf
1
) Àln(1 Àf
2
)]
ln t
1
Àln t
2
(1:79)
b
(T)
¼
ln(1 Àf
1
)
t
n(T)
1
(1:80)
Therefore, the relationship between the volume fraction and time under certain isothermal temper-
atures can be calculated by Equations 1.78 through 1.80. Most experimental data of phase trans-
formation agree well with the Avrami equation.
Only with the help of Scheil’s additivity rule can the transformation starting time, namely, the
incubation period, for a nonisothermal cooling or heating process be determined. The general form
of Scheil’s additivity rule can be written as
_
t
s
0
dt
t
TTT
i
¼ 1 or

n
i¼1
Dt
i
t
TTT
i
¼ 1 (1:81)
T
e
m
p
e
r
a
t
u
r
e
Time time
t
2
,

Fictitious
Δt
1
Δt
1
Δt
2
t
1
, Fictitious
V
o
l
u
m
e

f
r
a
c
t
i
o
n
,


f
f
2
f
1
T
2
f
1
f
0
Δt
2
T
1
T
1
T
2
FIGURE 1.5 Schematic model for fraction calculation of diffusion transformation during continuous cooling
process.
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22 Handbook of Thermal Process Modeling of Steels
where
t
s
is the incubation period to be determined for the nonthermal process
t
TTT
i
is the incubation period under a certain isothermal temperature
Dt
i
is the time step
It can be understood that the transformation in the nonisothermal process occurs when the
summation of the relative fractions Dt
i
t
TTT
i
_
reaches unity.
Scheil’s additivity rule has also been applied in volume fraction calculation. For example, to
find the time (t
m
) needed to attain a certain fraction transformed (j
m
) in a nonisothermal transform-
ation with time–temperature path T
t
, Scheil’s additivity rule is expressed as
_
t
m
0
dt
t
j
m
(T)
¼ 1 (1:82)
where t
j
m
(T) is the time to transform the fraction j
m
isothermally at the current isotherm T
t
.
According to Equation 1.82, the total time required for completion of the transformation is obtained
by adding the absolute durations of time Dt spent at each temperature T, until the sum of the relative
durations Dt=t
j
m
(T) becomes unity. The time t
j
m
(T), to reach transformed fraction j
m
, can be obtained
from the kinetics equation, i.e., the Avrami equation (Equation 1.78).
To explicitly demonstrate its calculation method, the concept of fictitious time t* and
fictitious transformed volume fraction f
i
*
are commonly developed [9]. These two variables can
be calculated by
t
i
*
¼
Àln(Àf
iÀ1
)
b
i
_ _
1=n
i
(1:83)
f
i
*
¼ 1 Àexp b
i
t
i
*
þDt ð Þ
n
i
½ Š (1:84)
Hence, the practical transformed fraction is
f ¼ f
i
*
f
g
iÀ1
þf
iÀ1
_ _
f
max
(1:85)
where
f
g
iÀ1
and f
i À1
are the austenite fraction and transformed fraction at the end of the previous time
step
f
max
is the maximum possible transformed fraction for this type of transformation
Equations 1.78 through 1.85 constitute the basic frame of volume fraction calculation for the
diffusion transformation, whereas it should be carefully applied in specific case studies and
necessary modifications be made.
1.4.2.1 Modification of Additivity Rule for Incubation Period
Based on theoretical analysis and experimental results, Hsu [11] points out that the additivity rule
is not always accurate enough to be applicable in incubation period prediction. Hawbolt et al. [12]
and Reti and Felde [13] held the same viewpoint that the additivity rule sometimes seriously
overestimates the incubation time.
Taking the eutectoid steel as the example, the practical incubation period t
CCT
s
under certain
cooling rate, as well as the incubation periods for different isothermal stages t
TTT
s
, can be obtained
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Mathematical Fundamentals 23
from CCT and TTT diagrams, respectively. Hence, the relative durations of each tiny isothermal
stage Dt t
TTT
s
_
can be summed stage by stage from zero to t
CCT
s
by
x ¼

t
CCT
s
0
Dt
t
TTT
s
(1:86)
Beyond expectation, the summation x, listed in Table 1.1, is much less than unity.
Another approach has been proposed to modify the additivity rule for prediction of incubation
period using TTT and CCT diagrams simultaneously [14].
The starting curves of TTT and CCT diagram are plotted together as Figure 1.6. The average
cooling rate during arbitrary time step Dt
i
on the practical cooling curve, that is, the slope of the
tangent line dd drawn at the middle point of time step Dt
i
, can be calculated by
V
i
¼
T
iÀ1
ÀT
i
Dt
i
(1:87)
TABLE 1.1
Summation of Relative Durations in Nonisothermal
Process of Eutectoid Steel
Average Cooling
Rate, 8C=s
Summation of
Relative Durations, x Source
7.5 0.2 [12]
2.0 0.23
38.5 0.24
5.3 0.43 [14]
21.2 0.31
47.6 0.28
Time
0
Practical cooling curve
d


d
V
i
A
cl
Starting curve of CCT
Starting curve of TTT
T
e
m
p
e
r
a
t
u
r
e
T
i −1
t
s
T
i
Δt
i
t
CCT
s(i)
t
TTT
s(i)
t
CCT
s
TTT
FIGURE 1.6 Schematic sketch of the modification of additivity rule for incubation period.
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24 Handbook of Thermal Process Modeling of Steels
Cooling from the critical point A
c1
with the constant rate of V
i
, the cross point with the starting curve
t
CCT
s
in the CCT diagram gives the incubation period t
CCT
s(i)
, during which the modification coefficient
w
i
of relative durations in this time step for the TTT diagram can be calculated by
w
i
¼
_
t
CCT
s(i)
0
dt
t
TTT
s
(1:88)
The modification coefficient w
i
reflects the difference in incubation period between the CCT and
TTT diagram. When w
i
equals unity, there is no difference. Usually, it is bigger than unity since it is
very common that the starting curve in CCT lags behind that in the TTT diagram. Therefore, the
relative time duration Dt
i
=t
TTT
s(i)
for the time step Dt
i
can be modified as (Dt
i
=t
TTT
s(i)
)(1=f
i
).
Hence, for the transformation starting time, namely, the incubation period for the isothermal
process, the criterion is modified as follows:

Dt
i
t
TTT
s(i)
Â
1
w
i
¼ 1 (1:89)
The theoretical derivation of this modification is still in the process of consummation, and the
application and the accuracy also need to be further validated.
1.4.2.2 Modification of Avrami Equation
It is very clear that the time in the Avrami Equation 1.78 counts since the transformation occurs, that
is, the incubation period is not included. Therefore, Hawbolt et al. [12] suggested that the modified
form of Avrami equation should be
f ¼ 1 Àexp Àb(t Àt
s
)
n
½ Š (1:90)
The calculation of coefficients n and b is also changed as
n(T) ¼
ln ln(1 Àf
1
) Àln(1 Àf
2
) ½ Š
ln(t
1
Àt
s
) Àln(t
2
Àt
s
)
(1:91)
b(T) ¼
ln(1 Àf
1
)
(t
1
Àt
s
)
n(T)
(1:92)
where t
s
is the incubation period of the isothermal process at a certain temperature.
To demonstrate the difference between these two methods, again, the eutectoid steel (T8 steel) is
taken as an example. In the algorithm 1 based on the Avrami equation, the transformation starting
time t
s
(approximate as t
0.01
) and ending time t
e
(approximate as t
0.99
) read from the TTT diagram
are input to Equations 1.78 through 1.80 to calculate the coefficients n, b, and t
0.25
(the time needed
to get a fraction of 0.25 of the new phase). In the algorithm 2 based on the modified Avrami
equation, t
0.5
and t
0.75
are the time to transform the new phase of the volume fraction of 0.5 and
0.75, respectively, both of which include the incubation period t
s
and can be got from the TTT
diagram. With the help of Equations 1.90 through 1.92, the coefficients n, b, and t
0.25
are also
calculated. All these data are listed in Table 1.2. It is obvious that the modified Avrami equation
seems more reasonable and fits better with the TTT diagram than the unmodified one.
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Mathematical Fundamentals 25
1.4.2.3 Calculation of Proeutectoid Ferrite and Pearlite Fraction
The transformations in the hypoeutectoid steel can be explained by Figure 1.7. When the steel is
cooled rapidly until the temperature is below line SE
0
, the stable ferrite a and cementite Fe
3
C
precipitate simultaneously and form the quasieutectoid. However, if the temperature is above
point a, for example, at point a
0
, the nucleus of ferrite appears first at the austenite grain boundary,
and the ferrite grows up as the time goes on. At the same time, carbon diffuses into the neighboring
austenite grain due to its low dissolvability in ferrite, increasing the carbon concentration in
austenite. When the concentration reaches point b located on the boundary of two-phase area
aþFe
3
C, the retained austenite starts to decompose into pearlite.
The mechanism of the transformation process has been investigated intensively and has almost
reached common understanding, while the fraction calculation of proeutectoid ferrite and pearlite is
an unsettled dispute.
The nucleation sites and the mode of the proeutectoid ferrite are theoretically different from
those of eutectoid pearlite. Although their growth is controlled by diffusion, the growth mode and
diffusion route of carbon are different. These factors support the viewpoint that the fraction of
proeutectoid ferrite and pearlite should be calculated separately, that is, two sets of independent
TABLE 1.2
Coefficients n, b, and t
0.25
Calculated by Different Methods
Temperature
(8C)
Data from TTT Diagram of
Eutectoid Steel (T8 Steel)
Algorithm 1: Avrami
Equation
Algorithm 2: Modified
Avrami Equation
t
s
(s) t
0.25
(s) t
0.5
(s) t
0.75
(s) t
e
(s) n(T) b(T) Â10
À5
t
0.25
(s) n(T) b(T) Â10
À5
t
0.25
(s)
700 12.5 39 63 90 120 2.71 1.07 43.1 1.62 121 41.9
650 2.7 6.5 8.8 11.5 18.5 3.18 42.5 7.7 1.89 2271 6.5
450 1.4 5.5 8.0 11 20 2.13 463 6 2.05 1460 5.7
400 3 30 4.3 65 100 1.75 147 20.5 1.58 200 26
G
P
α
α + γ
γ
α + Fe
3
C
γ + Fe
3
C
C
S



E
aЈ bЈ
a
C (%)
T

(
Њ
C
)
T
i
b
FIGURE 1.7 Schematic sketch of the quasiequilibrium diagram of Fe-C.
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26 Handbook of Thermal Process Modeling of Steels
Avrami equations should be used. Therefore, Wang et al. [15] proposed that the volume fraction of
proeutectoid ferrite and pearlite in steel 1025 be calculated by two Avrami equations as
f
F
¼ 1 Àexp Àb
F
(t Àt
SF
)
n
F
½ Š (1:93)
f
P
¼ 1 Àexp Àb
P
(t Àt
SP
)
n
P
½ Š (1:94)
On the other hand, the proeutectoid ferrite precipitates along the austenite grain boundary, and there
is enough space for growth at the initial stage. However, with the growth of the new phase, the
volume fraction increases, and the transformation rate decreases because of the encounter of the new
phase. Usually, the pearlite transformation occurs when the proeutectoid ferrite precipitation is still
in process. Hence, the proposal [12,15] that the proeutectoid ferrite precipitation should be
described by one dependent Avrami equation seems to lack convincing evidence.
In addition, the starting temperature of pearlite transformation during continuous cooling is hard
to determine because the carbon content of austenite varies with the precipitation of proeutectoid
ferrite. The pearlite transformed is usually the quasi-eutectoid in which the carbon content decreases
with the decrease in temperature. These are not in agreement with the hypotheses of the additivity rule.
Based on the above analysis, Pan et al. [16] developed a set of new approaches that uses one
combined Avrami equation to calculate the total volume fraction of proeutectoid ferrite and pearlite.
Assuming that the steel is isothermally kept for enough long time to precipitate the proeutectoid
ferrite only and the pearlite transformation does not occur, the final volume fraction of ferrite f
F
end
under certain temperature T
i
can be calculated by lever rule as
f
F
end
¼
a
0
b
0
cb
0
(1:95)
Therefore, the definition domain of the Avrami equation describing the proeutectoid ferrite is
[0, f
F
end
]. However, the practical situation is that the pearlite transformation usually occurs before
the volume fraction of proeutectoid ferrite reaches f
F
end
. Thus, there exists a maximum volume
fraction of proeutectoid ferrite f
F
max
at a certain temperature, which can be calculated as
f
F
max
¼
ba
0
cb
(1:96)
When the volume fraction of proeutectoid ferrite reaches f
F
max
, the carbon concentration in the
retained austenite reaches the composition range of quasieutectoid. The decomposition of austenite
enters the stage of pearlite transformation. The accurate kinetics of austenite decomposition, i.e., the
solid line in Figure 1.8, can be split into two parts: the first part is the transformation of proeutectoid
ferrite from [0, f
F
max
], and the second part is that of pearlite from [f
F
max
,1]. The whole curve is still
S type and can be united into one Avrami equation.
The total volume fraction of proeutectoid ferrite f
F
i
and pearlite f
P
i
can be calculated referring to
previous sections, and their separation is performed:
If f
i
< f
F
max
, then
f
F
i
¼ f
i
f
P
i
¼ 0
_
(1:97)
If f
i
! f
F
max
, then
f
F
i
¼ f
F
max
f
P
i
¼ f
i
Àf
F
max
_
(1:98)
In order to test this approach, the TTT and CCT diagram of 45# steel was used to calculate the volume
fraction of proeutectoid ferrite f
F
i
and pearlite f
P
i
, which were then input into the additivity rule as
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Mathematical Fundamentals 27
x
i
¼

t
CCT
e
t
CCT
s
Dt
i
t
TTT
ei
Àt
TTT
si
(1:99)
The results listed in Table 1.3 indicate that the summation of relative durations almost reaches unity
under different cooling rates, demonstrating the feasibility of the approach discussed here.
Related experimental and simulation results [17] also demonstrated that the whole decompos-
ition process of austenite in hypoeutectoid steel can be reasonably described by one Avrami
equation.
1.4.3 MARTENSITIC TRANSFORMATION
In most cases, the transformed volume fraction of martensite is independent of the cooling rate, but a
function of temperature. The Koistinen–Marburger [18] equation is always adopted in thermal
process simulation, and it is
f
M
¼ 1 Àexp Àa(M
s
ÀT) ½ Š (1:100)
Ferrite
Pearlite
Ferrite
V
o
l
u
m
e

f
r
a
c
t
i
o
n
t
sF
t
sP
Time
Pearlite
1
0
f
max
F
f
end
F
FIGURE 1.8 Schematic sketch of isothermal transformation in hypoeutectoid steel.
TABLE 1.3
Results of Check Computation of the Additivity Rule in 45# Steel
Average Cooling Rate (8C=s) t
CCT
s
(s) t
CCT
s
(8C) t
TTT
e
(s) x
i
0.6 113.3 717 288.3 0.98
8.1 9.5 689 635 0.97
25 2.7 670 625 0.94
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28 Handbook of Thermal Process Modeling of Steels
where
f
M
is the transformed volume fraction of martensite
T is the temperature
M
s
is the start temperature of martensitic transformation
a is the constant reflecting the transformation rate and varying with the steel composition
For carbon steel with the carbon content lower than 1.1%, we have a¼0.011.
Assuming that the average volume of martensite lamella is constant, Magee [19] theoretically
derived the constant a as
a ¼ Vw
@DG
g!M
v
@T
(1:101)
where
V is the average volume of martensite lamella
w is the ratio of the martensite number newly formed to the driving force in the austenite of
unit volume
DG
g!M
v
is the free energy difference between austenite and martensite
Hsu [20] inferred that the Koistinen–Marburger equation is only applicable in high and medium
carbon content steels in which the carbon does not diffuse when martensite transform occurs. While
in the low carbon steel and the medium carbon steel with strip austenite the alloy element affects the
carbon diffusion. Therefore, the Koistinen–Marburger equation should be modified for the low
carbon steel, and it becomes
f ¼ 1 Àexp b(C
1
ÀC
0
) Àa(M
s
ÀT
q
)
_ ¸
(1:102)
where
C
0
is the carbon concentration in austenite
C
1
is the carbon concentration in martensite
a and b are constants dependent on the materials; the former can be obtained according to Equation
1.101, while the latter can be calculated as follows:
b ¼ Vw
@DG
g!M
v
@C
(1:103)
where C is the carbon concentration.
Generally, the volume of martensite in the carbon steel and alloy steel is calculated using
Equations 1.100 and 1.102, and the M
s
point can be obtained by experiment and the following
empirical equations:
M
s
(

C) ¼ 520 À(C%) Â320 (1:104)
M
s
(

C) ¼ 512 À453C À16:9Ni þ15Cr À9:5Mo þ217(C)
2
À71:5(C)(Mn) À67:6(C)(Cr) (1:105)
The M
s
point is considered as a constant in Koistinen–Marburger equation, while it varies if other
transformations, for example, pearlite transformation, bainite transformation, and so on, occur
heretofore, changing the composition of the parent phase or consuming the embryos. It can be
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Mathematical Fundamentals 29
observed from the CCT curves that the more the austenite decomposes, the more the M
s
point
decreases. The phenomenon has not been generally reflected in the additivity rule in calculation of
volume fractions using TTT curves. Hence, the calculation model, i.e., the Koistinen–Marburger
equation, for martensite is in great need of further amendment based on transformation mechanisms
to improve its universality and accuracy.
1.4.4 EFFECT OF STRESS STATE ON PHASE TRANSFORMATION KINETICS
The stress state has considerable effects on the phase transformation kinetics irrespective of the
diffusion transformation or that of nondiffusion. Numerous investigations [21–25] have been carried
out to clarify the mechanism and to establish effective models for accurate simulation. Up to now,
the research in this field is still far from satisfactory. Some mathematical models proposed by
different groups are only applicable for some specific steels, and some need to be further validated.
In this section, representative models are briefly introduced.
1.4.4.1 Diffusion Transformation
For the pearlite transformation, Inoue and Wang [26] developed the model of transformation
kinetics under stress. In his work, the Johnson–Mehl equation in the stress-free state is expressed as
f ¼ 1 Àexp À
_
t
0
F(T) t Àt ð Þ
3
dt
_
_
_
_
(1:106)
The Johnson–Mehl equation under stress state was modified as
f ¼ 1 Àexp À
_
t
0
exp (cs
m
)F(T) t Àt ð Þ
3
dt
_
_
_
_
(1:107)
where
F(T) is the temperature function
s
m
is the mean stress
c is a constant
Denis et al. [27] introduced the effect of stress into the coefficients (n and b) in the Avrami
equation (Equation 1.78) as follows:
n
s
¼ n (1:108)
b
s
¼
b
(1 ÀCs
e
)
n
(1:109)
where
s
e
is the equivalent stress
C is a constant
1.4.4.2 Martensitic Transformation
For martensitic transformation, the stress state in the steel has much greater effects on the trans-
formation process. The coefficient a in the Koistinen–Marburger equation (Equation 1.100), as well
as the M
s
point, is strongly dependent on the stress state.
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30 Handbook of Thermal Process Modeling of Steels
Observing Equation 1.101, the coefficient a can be obtained from the driving force in which the
stress plays an important role. Thus, Hsu proposed an empirical equation as follows, indicating the
relationship between a and equivalent stress s
i
.
a ¼ a
0
þa
1
s
i
(1:110)
where the coefficients are about a
0
¼1.2430 Â10
À2
and a
1
¼6.9752.
Inoue and Wang [26] expressed the Koistinen–Marburger equation without stress as
f ¼ 1 Àexp f(T) ð Þ (1:111)
while the kinetics equation under stress was modified as
f ¼ 1 Àexp As
m
þBJ
1
2
2
_ _
þf(T)
_ _
(1:112)
where
s
m
is the mean stress, i.e., hydrostatic pressure
J
2
is the second stress invariant
coefficients A and B are the material constants
Similarly, Denis et al. [27] developed the model of martensitic transformation under stress, and
her equation for volume fraction of martensite is
f ¼ 1 Àexp Àa(M
s
þAs
m
þBs
i
ÀT) þ As
m
þBs
1=2
i
_ _ _ _
(1:113)
Compared to Equation 1.112, this equation additionally considers the effect of stress on the M
s
point, which can be clearly expressed as an extra item DM
s
[28]. Therefore, we have
M
s
s
¼ M
s
þDM
s
(1:114)
DM
s
¼ As
m
þBs
i
(1:115)
1.5 CONSTITUTIVE EQUATION OF SOLIDS
1.5.1 ELASTIC CONSTITUTIVE EQUATION
1.5.1.1 Linear Elastic Constitutive Equation
In a solid under deformation, the stress depends on the current strain state, and is a single value
function of the strain. The elastic deformation will be recovered, when the load is released, i.e., the
elastic deformation is reversible. Usually elastic constitutive relation is taken as linear.
1.5.1.1.1 Isotropic Elasticity
In the isothermal, small deformation process of solids, the stress components are a linear function of
the components of the small strain tensor, as follows:
s
ij
¼ C
e
ijkl
«
e
kl
(1:116)
where C
e
ijkl
is the elastic tensor, the superscript ‘‘e’’ means elastic
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Mathematical Fundamentals 31
Such a material model is called linear elastic constitutive equation. The incremental form of the
above equation is
ds
ij
¼ C
e
ijkl

e
kl
(1:117)
Usually metals can be taken as isotropic, linear elastic materials or ideal elastic materials. For such
materials, the elastic tensor is a fourth-order isotropic tensor, including only two independent
parameters, as follows:
C
e
ijkl
¼ 2G d
ik
d
jl
þ
v
1 À2v
d
ij
d
kl
_ _
(1:118)
where
G is the shear modulus
v is the Poisson’s ratio
G is related with Young’s modulus E by the following equation:
G ¼
E
2(1 þv)
In finite deformation, to meet the requirement of objectivity, the Jaumann rate of Cauchy stress
tensor and the rate of deformation tensor, which possess objectivity, are adopted, and the elastic
constitutive equation is rewritten as
^ s
ij
¼ C
e
ijkl
d
e
kl
(1:119)
For the convenience of finite-element formulation, the stress and strain are usually rewritten from
second-order tensors into vectors, e.g.,
s ¼ [s
11
s
22
s
33
s
12
s
23
s
31
]
T
« ¼ [«
11
«
22
«
33

12

23

31
]
T
Accordingly, the fourth-order tensor C
e
is rewritten into a matrix:
C
e
¼
2G
1 À2n
1 Àn n n 0 0 0
n 1 Àn n 0 0 0
n n 1 Àn 0 0 0
0 0 0 (1 À2n)=2 0 0
0 0 0 0 (1 À2n)=2 0
0 0 0 0 0 (1 À2n)=2
_
¸
¸
¸
¸
¸
¸
_
_
¸
¸
¸
¸
¸
¸
_
(1:120)
Then the elastic constitutive equation can be written in the matrix form:
s ¼ C
e
«
In this chapter, the symbol s is used to represent the stress both in tensorial form and in vectorial
form. Similar usage is also applied for « and C
e
. The exact meaning of the symbol can be deduced
from the context.
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32 Handbook of Thermal Process Modeling of Steels
Elastic deformation can be decomposed into a volumetric component,
«
e
m
¼ «
e
11
þ«
e
22
þ«
e
33
_ _
=3
«
e
0
ij
¼ «
e
ij
À«
e
m
d
ij
«
e
0
ij
¼
1
2G
s
0
ij
«
e
m
¼
1 À2n
E
s
m
1.5.1.1.2 Orthotropic Elasticity
Some materials, such as a single crystal, show different elastic behavior along different directions. If
the principal axes are mutually orthogonal, it is called orthotropic elasticity. If along each principal
axis, the elastic properties are identical, then the elastic matrix is
C
e
¼
C
11
C
12
C
12
0 0 0
C
12
C
11
C
12
0 0 0
C
12
C
12
C
11
0 0 0
0 0 0 C
44
0 0
0 0 0 0 C
44
0
0 0 0 0 0 C
44
_
¸
¸
¸
¸
¸
¸
¸
¸
_
_
¸
¸
¸
¸
¸
¸
¸
¸
_
(1:121)
1.5.1.2 Hyperelastic Constitutive Equation
Some materials such as rubbers, have highly nonlinear stress–train relationships; they remain
elastic even when they go through a huge deformation. Such materials are described by hyperelastic
constitutive equation.
If a material possesses the strain energy density function, w, which is an analytic function of the
strain tensor, and the increment of which is the work done by the stress, then it is called hyperelastic
material. For hyperelastic material
w ¼
1
r
0
S
ij
_
E
ij
(1:122)
where
r
0
is the mass density in initial configuration
S
ij
is the second Piola–Kirchhoff stress tensor
_
E
ij
is the Green strain tensor
On the other hand, the strain energy function is the analytic function of strain tensor; then
_ w ¼
@w
@E
ij
_
E
ij
(1:123)
1
r
0
S
ij
À
@w
@E
ij
_ _
_
E
ij
¼ 0 (1:124)
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Mathematical Fundamentals 33
If the components of
_
E
ij
are mutually independent, from the arbitrariness of
_
E
ij
, we have
S
ij
¼ r
0
@w
@E
ij
(1:125)
Equation 1.125 is the hyperelastic constitutive equation.
If the volume change in deformation process is negligible, then the components of
_
E
ij
are not
independent, but should meet the incompressible condition:
«
ii
¼
@X
m
@x
i
@X
n
@x
i
_
E
mn
¼ 0 (1:126)
Comparing Equations 1.124 and 1.126, it is known that
1
r
0
S
ij
À
@w
@E
ij
¼
@X
i
@x
m
@X
j
@x
m
That is,
S
ij
¼
1
r
0
@w
@E
ij
þh
@X
m
@x
i
@X
n
@x
i
(1:127)
where h is the hydrostatic pressure, determined by the boundary conditions. Equation 1.127 is the
constitutive equation of incompressible hyperelastic materials.
For isotropic hyperelastic materials, the deformation energy density function could be expressed
as a function of the invariables of Green deformation tensor:
w ¼ w(I
1
, I
2
, I
3
)
where
I
1
¼ C
ii
¼ 2E
ii
þ3
I
2
¼ C
ii
C
jj
ÀC
ij
C
ji
_ _
=2 ¼ 2E
ii
E
jj
þ4E
ii
À2E
ij
E
ij
þ3
I
3
¼ det C ¼ det
@x
m
@X
i
@x
m
@X
j
_ _
_
¸
¸
¸
_
¸
¸
¸
_
(1:128)
So
S
ij
¼ r
0
@w
@I
1
@I
1
@E
ij
þ
@w
@I
2
@I
2
@E
ij
þ
@w
@I
3
@I
3
@E
ij
_ _
(1:129)
where
@I
1
@E
ij
¼ 2d
ij
@I
2
@E
ij
¼ 2(d
ij
d
rs
Àd
ir
d
js
)(2E
rs
þd
rs
)
@I
3
@E
ij
¼ 2
@X
i
@x
m
@X
j
@x
m
I
3
_
¸
¸
¸
¸
¸
¸
¸
_
¸
¸
¸
¸
¸
¸
¸
_
(1:130)
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34 Handbook of Thermal Process Modeling of Steels
For an incompressible hyperelastic material, I
3
need not be considered. Then,
S
ij
¼ r
0
@w
@I
1
@I
1
@E
ij
þ
@w
@I
2
@I
2
@E
ij
_ _
þh
@X
i
@x
m
@X
j
@x
m
(1:131)
By defining different deformation energy density functions, different hyperelastic material models
could by defined. Some commonly used models are given below:
1. Neo Hooke model [3,29]
w ¼ C
1
(I
1
À3) (1:132)
2. Moony model [30–32]
W ¼ C
1
(I
1
À3) þC
2
(I
2
À3) (1:133)
where C
1
and C
2
are the material constants.
The deformation energy density functions of the above models are defined by the
invariables of Green deformation tensor. Because C
ii
¼ l
2
i
, l
i
is the principal stretch; the
deformation energy density functions of the models are functions of even power of l
i
, so
they belong to the Rivilin materials. For the Rivilin materials, the deformation energy
density functions can be chosen as functions of higher-order power of I
1
and I
2
. With an
increase in the order, or the number of the items, the agreement of the constitutive equation
with the behavior of real materials will be improved, but the parameters to be determined
increase, and the computation becomes more complicated. It is found that I
3
is not included
in the deformation energy density functions of the above models, so they are incompress-
ible hyperelastic materials.
3. Ogden model [33,34]
Volume change in deformation is taken into account in this model. Its deformation energy
density function is
w ¼

N
n¼1
m
n
a
n
J
Àan
3
l
a
n
1
þl
a
n
2
þl
a
n
3
_ _
À3
_ ¸
þ4:5K J
1
3
À1
_ _
2
(1:134)
where
m
n
and a
n
are the material constants
K is the voluminal modulus
J is the ratio of volume change expressed as J ¼ l
1
l
2
l
3
Equation 1.134 should be applied in case the ratio of volume change is in the order of 0.01. If
volume change is large, the following generalized compressible Ogden model could be used:
w ¼

N
n¼1
m
n
a
n
l
a
n
1
þl
a
n
2
þl
a
n
3
À3
_ ¸
þ

N
n¼1
m
n
b
n
(1 ÀJ
b
n
) (1:135)
where m
n
, a
n
, and b
n
are the material constants. Usually N¼2 or N¼3 is appropriate.
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Mathematical Fundamentals 35
1.5.2 ELASTOPLASTIC CONSTITUTIVE EQUATION
1.5.2.1 Introduction
The plastic behavior of the metal at normal temperature depends on deformation history of the
material, hence the plastic flow theory, that establishes the relationship between stress rate and strain
rate, should be normally used.
In establishing the constitutive equation, first a small deformation problem is considered, and
the relationship between Cauchy stress and small strain is established. Then the constitutive
equation is extended to finite-deformation problem; here Cauchy stress and small strain should be
substituted by corresponding appropriate stress rate and strain rate. The appropriate stress rate could
be chosen as Jaumann rate of Cauchy stress, ^ s, and the objective strain rate could be chosen as the
rate of deformation tensor, d.
The elastoplastic deformation is decomposed into a recoverable elastic deformation and an un-
recoverable plastic deformation. In small deformation, the strain increment d« is decomposed as
follows:
d« ¼ d«
e
þad«
p
Correspondingly, in finite deformation, the strain rate, d, is decomposed as
d ¼ d
e
þad
p
where
superscripts ‘‘e’’ and ‘‘p’’ mean the elastic and plastic components, respectively
a is the loading factor
In pure elastic deformation, including unloading, a¼0; in elastoplastic deformation, a¼1.
1.5.2.2 Yield Criterion
When a metal sample is deformed under uniaxial loading, if the deformation is small, the material is
in elastic state, and the relation between stress and strain is linear. When the stress reaches the yield
point, s
s
, the material yields and deforms plastically, and the relation between stress and strain
becomes nonlinear.
In a deforming body, the stress distribution is generally not uniform. For a particle in the
material, when the stress components meet a certain condition, the particle will yield. This condition
is called yield criterion. The yield criterion can be written in the following general mathematical
expression:
F ¼ f (s
ij
) Às
s
¼ 0 (1:136)
where
f(s
ij
) is the function of the stress components
s
s
is the initial yield stress
The yield criterion may be geometrically represented by a surface in the stress space, called
yield surface. If the stress, s
ij
, locates inside the surface, i.e., F (s
ij
) <0, then the particle is in elastic
state. If the stress, s
ij
, locates on the surface, i.e., F(s
ij
) ¼0, then the particle yields and turns into
the plastic state. But it is impossible for the stress, s
ij
, to get out the surface, i.e., F(s
ij
) >0.
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36 Handbook of Thermal Process Modeling of Steels
1.5.2.3 Flow Rule
1.5.2.3.1 Associated Flow Rule
For ordinary engineering materials, the flow stress is an increasing function of the plastic strain
in plastic deformation; such material is called a stable material, which meets the condition
Ds
ij

ij
>0 during plastic deformation. Consequently, successive yield surface, or loading surface,
F(s
ij
, Y) is convex. Let the stress space coincide with the strain space; then the plastic strain
increment must point in the outward normal direction of the yield surface F(s
ij
, Y), i.e.,
_ «
ij
¼
_
l
@F
@s
ij
(1:137)
where
@F=@s
ij
, the geometric meaning of the partial derivative, is the component of the unit outward
normal vector of the yield surface F, in the stress space
_
l is the scalar factor
Adopting the concept of plastic potential theory, F is taken as the plastic potential function. When
the yield criterion is taken as the plastic potential function, associated flow rule can be obtained.
Using a different yield function, different plastic stress–strain relationships can be derived from
associated flow rule. If the plastic potential function is not chosen as the yield criterion, the resulting
plastic stress–strain relationship is called nonassociated flow rule. For metals, associated flow rule is
normally used.
1.5.2.3.2 Loading–Unloading Condition
Work hardening usually occurs in plastic deformation of metals at normal temperature, which
causes an increase in successive yield stress or flow stress. Successive yield criterion can normally
be written as
F ¼ f (s) ÀY(«
P
) ¼ 0
where Y is the flow stress, and is usually taken as a function of the accumulated plastic strain, «
P
. In
small elastoplastic deformation, the loading–unloading condition of work hardening material is as
follows.
Loading:
F ¼ 0, dF ¼ 0 and
@F
@s
ij
ds
ij
> 0
Unloading:
F ¼ 0, dF < 0 (1:138)
Neutral variation:
F ¼ 0, dF ¼ 0 and
@F
@s
ij
ds
ij
¼ 0
where, the geometric meaning of (@F=@s
ij
)ds
ij
is the projection of stress increment, ds, in the
outward unit normal vector of the yield surface, @F=@s. In loading state, the value of the projection
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Mathematical Fundamentals 37
is positive. During loading, F¼0 and dF¼0 must be satisfied; they are called consistency
condition. From the consistency condition, we obtain
@F
@s
ij
ds
ij
ÀdY ¼ 0
Since s ¼Y and ds¼dY during loading, the above equation can be written as
@F
@s
ij
ds
ij
Àds ¼ 0
1.5.2.4 Hardening Law
1.5.2.4.1 Two Kinds of Hardening Assumptions
For hardened materials, it is assumed that the successive yield behavior still obeys the initial yield
criterion, but the initial yield stress must be replaced by flow stress.
The change in successive yield surface, and yield locus, which is the intersection of the yield
surface with a plane in the stress space, is very complicated. For simplicity, two kinds of assump-
tions are commonly adopted. One of them is the isotropic hardening assumption. Its key points are
(1) the material remains isotropic after hardening; (2) the center and the shape of the yield locus do
not change after hardening, but its size grows continuously during deformation. The other is the
kinematic hardening assumption. Its key point is that the size and shape of the yield locus is fixed
after hardening, and the yield locus only moves rigidly in the stress space. Sometimes both
assumptions are combined in application.
1.5.2.4.2 Equivalent Stress–Equivalent Strain Relation
Flow stress is the function of accumulated plastic strain or plastic work; their relationship can be
determined by the single curve assumption. It is assumed that in the equivalent stress–equivalent
strain relationship in general the stress state is identical with the true stress–true strain relationship in
uniaxial stress state.
The commonly used formulations describing the relationship between equivalent stress and
equivalent strain are given below. These formulations only describe the equivalent stress and
equivalent strain relationship in plastic state; the consistency between elastic and plastic stress–
strain relationships can be realized by the compatibility of initial yield stress s
s
0
.
1. Ideal plasticity
s ¼ s
s
where, work hardening is neglected.
2. Linear hardening
s ¼ s
s
þK«
where K is the tangent modulus.
3. Power law
s ¼ K«
n
where
K is the strength factor
n the hardening exponent.
4. Power law with initial strain
s ¼ K(«
0
þ«)
n
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38 Handbook of Thermal Process Modeling of Steels
1.5.2.4.3 Bauschinger Effect
For metals, if loading direction is reversed after plastic deformation, the yield stress in reverse
loading direction is lower than the initial yield stress, as shown in Figure 1.9. This phenomenon is
called Bauschinger effect and can be described by the kinematic hardening assumption.
1.5.2.5 Commonly Used Plastic Constitutive Equations
1.5.2.5.1 J
2
Flow Rule
Supposing the material is plastically isotropic, as the yield criterion is an appropriate physical law, it
can be expressed as the function of stress invariants. Since hydrostatic pressure does not affect
yielding, the yield criterion is related only with the deviatoric stress. Consequently, the yield
condition can be written as
F(J
0
2
, J
0
3
) ¼ 0
where J
0
2
and J
0
3
are the second and third invariants of the deviatoric stress, s
0
ij
. It should be noted
that J
0
1
¼ 0.
For the isotropic hardening material, the von Mises yield criterion can be written as
F ¼
ffiffiffiffiffiffiffiffiffiffiffiffiffiffi
3
2
s
0
ij
s
0
ij
_
ÀY ¼
ffiffiffiffiffiffiffi
3J
0
2
_
ÀY ¼ 0 (1:139)
Since the yield criterion is the function of the second invariant of deviatoric stress, J
0
2
, the associated
flow rule derived by it is called the J
2
flow rule.
Von-Mises yield criterion can be represented geometrically by a cylinder in the principal stress
space; the axis of the cylinder is along the isoclinal direction, and its radius is
ffiffiffiffiffiffiffiffi
2=3
_
Y, as shown in
Figure 1.10. In principal stress space, the plane passing through the origin and normal to the
isoclinal direction is called p plane. The Mises yield locus in p plane is a circle.
Substituting the Mises yield criterion into the associated flow rule, we get
_ «
p
ij
¼
_
ls
0
ij
(1:140)
s
s
s
e
s
s1
O
FIGURE 1.9 True stress–true strain curve.
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Mathematical Fundamentals 39
If both sides of the above equation are multiplied by themselves and then summed,
_
l is obtained
_
l ¼
3
2
_
«
p
s
where s and
_
« are the equivalent stress and equivalent strain rates, respectively, which are defined as
s
2
¼
3
2
s
0
ij
s
0
ij
_
«
2
¼
2
3
_ «
ij
_ «
ij
Substituting the above equations into Equation 1.140, the Saint-Venant flow equation is obtained.
_ «
p
ij
¼
3
2
_
«
p
s
s
0
ij
Its incremental form is

p
ij
¼
3d«
p
2s
s
0
ij
(1:141)
1.5.2.5.2 Kinematic Hardening Rule
Supposing the initial yield criterion is
F ¼
ffiffiffiffiffiffiffi
3J
0
2
_
Às
s
0
¼ 0
During plastic deformation, s
s
0
in the above equation remains constant. This model is called the J
2
kinematic hardening model. Supposing the center of the yield surface moves to u
ij
, the successive
yield criterion can be written as
F ¼
ffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
3
2
(s
0
ij
Àu
0
ij
)(s
0
ij
Àu
0
ij
)
_
Às
s
0
¼ 0 (1:142)
s
1
s
2
s
3
FIGURE 1.10 Mises yielding surface in the principal stress space.
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40 Handbook of Thermal Process Modeling of Steels
where u
0
ij
is the deviator of u
ij
; u
ij
is called backing stress.
@F
@s
ij
¼
3(s
0
ij
Àu
0
ij
)
2s
s
0
The equivalent stress is defined as
s
02
¼
3
2
(s
0
ij
Àu
0
ij
)(s
0
ij
Àu
0
ij
)
When (s
0
ij
Àu
0
ij
) ^ s
ij
> 0 and s
0
¼ s
s
0
, a¼1; when (s
0
ij
Àu
0
ij
) ^ s
ij
< 0 or s
0
< s
s
0
, a¼0.
The movement of the center of the yield surface, u, can be determined by Ziegler rule. It is
assumed that during plastic deformation, u moves along the direction of vector sÀu; then
^
u
ij
¼ ^ m(s
ij
Àu
ij
)
where
^
u
ij
is the Jaumann rate of u
ij
.
From the consistency condition, we obtain
^ m ¼
3(s
0
ij
Àu
0
ij
)
2s
2
s
0
^ s
ij
It is found that if the kinematic hardening rule with Jaumann rate is used in analyzing the simple
shear deformation, after shear strain exceeds 1, shear stress will oscillate, which is unreasonable. To
prevent such a problem, it is suggested that Jaumann rate be substituted by Green–Naghdi rate in the
constitutive equation, i.e., the rotational speed v be substituted by W
R
¼
_
R Á R
T
.
1.5.2.5.3 Orthotropic Material
Hill proposed the yield criterion for orthotropic materials in 1948:
F(s
22
Às
33
) þG(s
33
Às
11
)
2
þH(s
11
Às
22
)
2
þ2Ls
2
23
þ2Ms
2
31
þ2Ns
2
12
¼ 1 (1:143)
where
F, G, H, L, M, and N are the anisotropic parameters
x
1
, x
2
, and x
3
are the material anisotropic principal axes
Let s denote the equivalent stress and Y the flow stress:
s ¼
ffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
3
2
F(s
22
Às
33
)
2
þG(s
33
Às
11
)
2
þH(s
11
Às
22
)
2
þ2Ls
2
23
þ2Ms
2
31
þ2Ns
2
12
F þG þH
¸
Y ¼
ffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
3
2(F þG þH)
_
Then Equation 1.143 can be rewritten in the following form:
F ¼ s ÀY ¼ 0
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Mathematical Fundamentals 41
According to the associated flow law,

p
ij
¼ dl
@F
@s
ij
¼ dl
Y
2
s
A
ij
where
A
11
¼ G(s
11
Às
33
) þH(s
11
Às
22
)
A
22
¼ F(s
22
Às
33
) þH(s
22
Às
11
)
A
33
¼ G(s
33
Às
11
) þF(s
33
Às
22
)
A
12
¼ A
21
þNs
12
A
23
¼ A
32
¼ Ls
23
A
31
¼ A
13
¼ Ms
31
dl ¼ d«
p
¼
YC
e
mnpq
A
mn

pq
E
t
þY
2
C
e
mnpq
A
mn
A
pq
For a plane stress problem, e.g., the sheet metal forming problem, the yield criterion is
simplified as
F ¼
3
2(F þG þH)
(G þH)s
2
11
þ(F þH)s
2
22
À2Hs
11
s
22
þ2Ns
2
12
_ ¸
ÀY
2
¼ 0
The coefficients in the above equation can be determined by the strain ratio in transverse and
thickness directions during simple tension, r ¼«
t

z
. Let r
0
, r
45
, and r
90
denote the strain ratio along
the direction 08, 458, and 908 from the rolling direction, respectively, s
s
1
, s
s
45
, and s
s
2
the yield
stresses in simple tension along and above directions respectively; then
G ¼
1
(1 þr
0
)s
2
s
1
F ¼
1
(1 þr
90
)s
2
s
2
H ¼
r
0
(1 þr
0
)s
2
s
1
¼
r
90
(1 þr
90
)s
2
s
2
N ¼ (G þH)
1
2
þr
45
_ _
Supposing r ¼r
0
¼r
45
¼r
90
, (i.e., the sheet is anisotropic along the thickness direction, but isotropic
in the horizontal plane where x, y directions coincide with the principal stress directions), then, the
yield criterion can be further simplified as
F ¼
3
2(2 þr)
(1 þr)(s
2
1
þs
2
2
) À2rs
1
s
2
_ ¸
ÀY
2
¼ 0
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42 Handbook of Thermal Process Modeling of Steels
In this condition, the following relationship among the anisotropic parameters exists. Let
s
s
1
¼s
s
2
¼s
s
, then
F ¼ G ¼
1
(1 þr)s
2
s
H ¼ rF
N ¼ (1 þ2r)F
L ¼ M ¼
(5 þr)
2
F
Y
2
¼
3(1 þr)s
2
s
2(2 þr)
when r is more than unity, i.e., r >1, this yield criterion cannot describe the abnormal phenomenon
of the ratio of s
b
and s
u
less than unity, i.e., s
b
=s
u
<1, where s
b
means the yield stress in biaxial
tension, and s
u
the yield stress in simple tension. Therefore, Hill, Bassani, et al. proposed
nonquadratic yield criteria. However, the original form of the orthotropic yield criterion is more
convenient and commonly used.
1.5.2.5.4 Compressible Material
Some materials, such as metal powder, have volume change during plastic deformation; besides
deviatoric and hydrostatic stress also affect their yielding. The yield criterion can be written as
F ¼ AJ
0
2
þBJ
2
1
ÀCY
2
¼ 0 (1:144)
where
J
0
2
is the second invariant of the deviatoric stress tensor
J
1
is the first invariant of the stress tensor
Y is the flow stress of matrix material
A, B, and C are the function of void volume fraction, f ¼V
cavity
=(V
matrix
þV
cavity
), or the mass
density, r
They should be determined by experiments.
From the associated flow rule, we obtain
_ «
p
ij
¼
3
_
«
2s
As
0
ij
þ2BJ
1
d
ij
_ _
_ «
kk
¼
3
_
«
s
BJ
1
The equivalent stress and equivalent strain are defined respectively as
s
2
¼ 3(AJ
0
2
þBJ
2
1
)
_
«
2
¼
2
3
1
A
_ «
0
ij
_ «
0
ij
þ
1
18B
_ «
kk
ð Þ
2
_ _
If the material compressibility is small enough, then B approaches zero, i.e., B !0. If A !1 and
C !1=3 are also assumed, then the yield criterion, the equivalent stress, and the equivalent strain of
voided material coincide with those defined by Mises criterion. For A and B, the relation Aþ3B¼1
should be satisfied.
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Mathematical Fundamentals 43
1.5.2.6 Elastoplastic Constitutive Equation
The formulation of elastic constitutive equation and plastic flow rule were presented here separately.
They are now combined to get the elastoplastic constitutive equation. First, the elastoplastic
constitutive equation in small deformation is derived. If the yield criterion is written in such a
form, in which the yield stress, Y, is in the first power, then in the associated flow rule dl ¼d«
p
; i.e.,
the associated flow rule can be expressed as d«
p
kl
¼ d«
p
(@F=@s
kl
). Substituting this equation into
Equation 1.117, we get
ds
ij
¼ C
e
ijkl
(d«
kl
Àd«
p
kl
) ¼ C
e
ijkl

kl
Àd«
p
@F
@s
kl
_ _
If both sides of the above equation are multiplied by @F=@s
ij
and summed up, we get
@F
@s
ij
ds
ij
¼
@F
@s
ij
C
e
ijkl

kl
Àd«
p
@F
@s
kl
_ _
Applying the consistency condition, (@F=@s
ij
) ds
ij
¼ds, and supposing H¼ds=d«
p
, the above
equation can be written as
Hd«
p
¼
@F
@s
ij
C
e
ijkl

kl
Àd«
p
@F
@s
kl
_ _

p
can be solved from the above equation:

p
¼
@F
@s
ij
C
e
ijkl

kl
H þ
@F
@s
ij
C
e
ijkl
@F
@s
kl
Then, the general form of the elastoplastic constitutive equation referring to the stress increment in
small deformation condition is obtained:
ds
ij
¼ C
e
ijkl
Àa
C
e
ijmn
@F
@s
mn
@F
@s
rs
C
e
rskl
H þ
@F
@s
mn
C
e
mnrs
@F
@s
rs
_ _

kl
¼ C
e
ijkl
ÀaC
p
ijkl
_ _

kl
¼ C
ep
ijkl

kl
(1:145)
where a is the loading factor. For example, if Mises yield criterion is substituted into the above
equation, the elastoplastic constitutive equation of J
2
flow rule in small deformation condition can
be obtained.
ds
ij
¼ C
e
ijkl
À
2Ga
g
s
0
ij
s
0
kl
_ _

kl
¼ C
ep
ijkl

kl
where, G is the shear modulus, g ¼2s
2
[1 þh=(2G)]=3, and h ¼2H=3. Let E denote the slope of the
stress–strain curve of simple tension, assuming that the material is incompressible; then
1
H
¼ d«
p
=ds ¼ (d« Àd«
e
)=ds ¼ 1=E
t
À1=E
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44 Handbook of Thermal Process Modeling of Steels
In finite strain, ds
ij
and d«
p
ij
in the loading–unloading criterion, flow rule and the elastoplastic
constitutive equation should be substituted by ^ s
ij
and d
p
ij
, respectively.
1.5.2.7 Thermal Elastoplastic Constitutive Equation
1.5.2.7.1 Thermal Elastic Constitutive Equation
In the elastic zone, the strain, expressed by a vector, is decomposed as follows:
d« ¼ d«
e
þd«
T
¼ d«
e
þadT (1:146)
where

T
is the thermal strain increment caused by thermal expansion; only the normal strain
components are nonzero
a is the vector of the thermal expansion coefficients, a¼a [1 1 1 0 0 0]
T
From the Hooke’s law
«
e
¼ (C
e
)
À1
s
Since the elastic matrix, C
e
, depends on the temperature, T, differentiation of the above equation
leads to

e
¼
d(C
e
)
À1
dT
sdT þ(C
e
)
À1
ds
Substituting the above equation into Equation 1.146, ds can be solved:
ds ¼ C
e
d« À(a þ
d(C
e
)
À1
dT
s)dT
_ _
If the variation of the elastic properties with changing temperature can be neglected, we obtain
ds ¼ C
e
(d« Àd«
T
)
1.5.2.7.2 Thermal Elastoplastic Constitutive Equation
In the plastic zone, since the flow stress, Y, depends on the temperature, T, the successive Mises
yield criterion can be written as
F ¼ s ÀY
_

p
, T
_ _
¼ 0
The differentiation of the above equation is
@F
@s
ds ¼ Hd«
p
þ
@Y
@T
dT
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Mathematical Fundamentals 45
where
H ¼
dY

p
@F
@s
¼
@F
@s
11
@F
@s
22
@F
@s
33
@F
@s
12
@F
@s
23
@F
@s
33
_ _
T
In the plastic zone
d« ¼ d«
e
þd«
p
þd«
T
Substituting Equation 1.146 and the flow rule into the above equation, ds can be solved.
ds ¼ C
e
d« À
@F
@s

p
À a þ
d C
e
ð Þ
À1
dT
s
_ _
dT
_ _
If both sides of the above equation are multiplied by @F=@s, and then summed up, d«
p
can be
solved.

p
¼
@F
@s
_ _
T
C
e
d« À
@F
@s
_ _
T
C
e
a þ
d C
e
ð Þ
À1
dT
s
_ _
dT À
@Y
@T
dT
H þ
@F
@s
_ _
T
C
e @F
@s
Then, the incremental stress–strain relationship in the plastic zone is obtained.
ds ¼ C
ep
d« À a þ
d(C
e
)
À1
dT
s
_ _
dT
_ _
þds
T
% C
ep
(d« Àd«
T
) þds
T
(1:147)
where ds
T
denotes the additional stress arising from the effect of temperature on the plastic
modulus:
ds
T
¼
C
e @F
@s
@Y
@T
dT
H þ
@F
@s
_ _
T
C
e @F
@s
1.5.2.7.3 Phase Transformation
When multiple phases exist in the material, each material parameter, such as the Young’s modulus,
E, the flow stress, Y, etc., should be taken as weighted averaging values:
A ¼

n
i¼1
m
i
A
i
where
A is the parameter value after weighted averaging
n is the number of phases
m
i
is the percentage of phase i at the moment
A
i
is the value of the parameter for phase i
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46 Handbook of Thermal Process Modeling of Steels
Phase transformation causes a change in the specific volume of the material; such an effect is
similar to thermal expansion and may be computed by an equivalent thermal expansion coefficient.
Let b
j
denote the thermal expansion coefficient corresponding to the specific volume change caused
by transformation of phase j; then
b ¼

n
j¼1
m
j
b
j
where
b is the average thermal expansion coefficient; it is the function of temperature, T
n is the number of phases
m
j
is the increment of phase j in the computation step
Then the strain increment is obtained:

e
tr
¼ b[1 1 1 0 0 0]
T
DT
1.5.2.7.4 Loading–Unloading Condition
Considering the effects of temperature on the flow stress and the equivalent stress–equivalent strain
curve, the loading–unloading condition is modified as follows:
Loading:
@F
@s
_ _
T
ds þ
@F
@T
dT > 0
Unloading:
@F
@s
_ _
T
ds þ
@F
@T
dT < 0
Neutral variation:
@F
@s
_ _
T
ds þ
@F
@T
dT ¼ 0
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
(1:148)
1.5.3 VISCOPLASTIC CONSTITUTIVE EQUATION
For materials deforming under impact loading and at high temperature, the yield stress and plastic
modulus increase with an increase in the strain rate, as shown in Figure 1.11. Such behavior is called
viscosity. The permanent deformation of viscoplastic material depends on time. For viscoplastic
material, the strain rate can be decomposed into the elastic part and viscoplastic part. Here only its
viscoplastic part, is consider denoted by superscript vp. A description of the elastic part can be found
in the previous section. The viscoelastic response of the material is neglected.
1.5.3.1 One-Dimensional Viscoplastic Model
The mechanical model of viscoplastic material can be expressed by the combination of an elastic
element, a plastic element, and a viscous element, as shown in Figure 1.12. The superscripts ‘‘e,’’
‘‘p,’’ and ‘‘vp’’ in the figure mean elasticity, plasticity, and viscoplasticity, respectively. This kind
of model takes into account viscosity only in the plastic part, not in elastic part. It is named
elastic=viscoplastic model.
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Mathematical Fundamentals 47
The constitutive relation of the elastic element is s¼E_ «. Let Y denote the static yield stress of
the plastic element. The plastic element does not deform when s<Y, and the stress applied to the
plastic element keeps Y constant when s>Y. The constitutive relation of the viscous element is
s
vp
¼m_ «
vp
; here m is the viscosity coefficient.
The total stress and strain rates meet the following relation:
s ¼ s
p
þs
vp
_ « ¼ _ «
e
þ _ «
vp
e =e
3
e =e
2
e =e
1
e
1
< < e
2
e
3
s
e O
FIGURE 1.11 Stress–strain curve of viscoplastic material.
s
vp
= s −Y
e
v
p
e
e
Y
s
FIGURE 1.12 One-dimensional elastic=viscoplastic model.
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48 Handbook of Thermal Process Modeling of Steels
Then the constitutive equation of elastic=viscoplastic material is
_ « ¼
1
E
_ s if s < Y
_ « ¼
1
E
_ s þ
1
m
(s ÀY) if s > Y
_
¸
¸
_
¸
¸
_
The stress exerted to the viscous element is s
vp
¼sÀY, which is called overstress. If overstress
exists, then _ « cannot be zero, and the strain « will increase with time.
1.5.3.2 Viscoplastic Constitutive Equation for General Stress State
Perzyna proposed the viscoplastic constitutive equation for general stress state by associated flow
law of plastic potential theory.
_ «
vp
ij
¼ ghf(F)i
@F
@s
ij
(1:149)
where
g is the viscous coefficient of the material
F is the static yield function
The meaning of the symbol h i is
hf(F)i ¼ 0 if F < 0
hf(F)i ¼ f(F) if F > 0
_
f(F) is a function of overstress; it should be determined by experiment. For example, w(F) ¼(F=Y)
n
can be adopted. If Mises yield criterion is adopted as F in the equation, we can finally obtain
_ «
vp
ij
¼
3
_
«
vp
2s
s
0
ij
1.5.3.3 Commonly Used Viscoplastic Models
The flow stress of viscoplastic material is the function of strain, strain rate, and temperature, and the
following expressions of equivalent stress are commonly used in engineering computations.
Backofen model [35–37]
s ¼ c
_
«
m
where c and m are material constants.
Rosserd model [38–40]
s ¼ k«
m
_
«
n
where k, m, and n are material constants. This model takes into account the effect of both strain and
strain rate on flow stress.
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Mathematical Fundamentals 49
The overstress model [41–43]
s ¼ Y(«) 1 þ
_
«
vp
r
_ _
n
_ _
where
Y(«) is the static yield stress
n and r are the material constants
Power-exponent model [44,45]
s ¼ g
_
«
vp
_ a
_ _
m
where
g is the reference stress
_ a is the reference strain rate
m is the material constant
1.5.3.4 Creep
If the material is loaded for a long time, especially at elevated temperature, then even the stress does
not reach the yield stress, and it will deform permanently with time. If the stress is originated
from the elastic deformation of the material, e.g., the prestress or residual stress, the stress will relax
with time. This phenomenon is called creep. Creep is similar to viscoplasticity, and they differ
in whether there exits the yield point and the time scale. A typical uniaxial creep curve is shown in
Figure 1.13.
The duration of the initial creep and the third stage creep are short. Therefore, attention is
usually concentrated on the second stage creep.
When analyzing creep problems, viscosity must be considered in both elastic and plastic
constitutive responses. Such a constitutive model is called a viscoelastoplastic model.
Initial creep
Second stage creep
e
Rupture
Third stage creep
t
O
FIGURE 1.13 A typical one-dimensional creep curve.
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50 Handbook of Thermal Process Modeling of Steels
The strain increment is decomposed as follows:
D« ¼ D«
e
þD«
p
þD«
T
þD«
c
(1:150)
where the superscripts ‘‘e,’’ ‘‘p,’’ ‘‘T,’’ and ‘‘c’’ denote the elastic, plastic, thermal, and creep strain,
respectively.
Creep strain D«
c
can be expressed by creep strain rate _ «
c
. In the ith computation step

c
i
¼ _ «
c
i
Dt
i
(1 Àu) þu_ «
c
iþ1
Dt
i
where
Dt
i
is the time step size of step i
_ «
c
i
and _ «
c
iþ1
are the creep rate at time i and time i þ1, respectively
u is the parameter of finite difference, 0 u 1
Usually u ¼1=2 $ 2=3 is adopted.
Suppose
_
«
c
is the function of s, and taking the two anterior items of the Taylor expansion of
_ «
c
(sþds), we get
_ «
c
iþ1
¼ _ «
c
i
þ
@ _ «
c
@s
¸
¸
¸
¸
i
Ds
i
¼ _ «
c
i
þH
i
Ds
i
where
H
i
¼
@ _ «
c
@s
¸
¸
¸
¸
i
This matrix can be computed from viscoplastic constitutive relation:
_ «
c
¼
_
«
c
(@F=@s) ¼
_
«
c
(@s=@s)
Then

c
i
¼ _ «
c
i
Dt
i
þuDt
i
H
i
s
i
(1:151)
1. The viscoelastic constitutive equation
Substituting Equations 1.150 and 1.151 into the elastic constitutive equation and supposing

p
¼ 0
we obtain
Ds
i
¼
^
C
e

i
ÀD«
T
i
À _ «
e
i
Dt
i
_ _
where
^
C
e
¼ (C
e
)
À1
þuH
i
Dt
i
_ ¸
À1
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Mathematical Fundamentals 51
2. The viscoplastic constitutive equation
Expressing D«
p
by the flow rule and adding it to the viscoelastic constitutive equation,
we get
Ds
i
¼
^
C
ep
(D«
i
ÀD«
T
i
À _ «
e
i
Dt
i
) þDs
T
i
(1:152)
where
^
C
ep
¼
^
C
e
À
^
C
p
^
C
p
¼
^
C
e @F
@s
@F
@s
_ _
T
^
C
e
H þ
@F
@s
_ _
T
^
C
e @F
@s
Ds
T
i
can be referred to in Equation 1.147.
Different types of creep equations are determined by experiment, which vary with different
materials and deformation conditions. Some of them, commonly used in engineering computations,
are given below.
1. A creep rule in the uniaxial loading [46]
«
c
¼ As
n
t
m
i.e.,
_ «
c
¼ mAs
n
t
mÀ1
where
m, n, and A are the material constants [46]
t is the time
2. Anand model [47]
_
« ¼ A
0
(shBs)
n
e
V
Tþ273
where
s is the equivalent stress
T is the temperature (8C)
A
0
, B, V, and n are the material constants
3. Power law for the second stage creep [48]
_
«
e
¼ k
1
s
k
2
e
À
k
3
T
where k
1
, k
2
, and k
3
are the material constants.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C001 Final Proof page 52 3.11.2008 3:17pm Compositor Name: BMani
52 Handbook of Thermal Process Modeling of Steels
1.6 BASICS OF COMPUTATIONAL FLUID DYNAMICS IN THERMAL
PROCESSING
1.6.1 INTRODUCTION
The flow phenomena are very common during thermal processing and have various forms. For
example, the liquid materials fulfill the filling through flowing in the casting and injection
forming; the gas flow in the heat treatment furnaces are helpful in ensuring the uniformity of
furnace wall and atmosphere; and the quenching media flow is usually critical to improve
quenching ability and product quality. In all these engineering problems, the continuum model
has been widely adopted, which takes a series of state variables, such as pressure, velocity,
density, temperature, and so on, describing the flow as continuous functions of time and spatial
coordinates. Hence, the daedal forms of flow during different thermal processes are dominated by
the most fundamental physical laws, namely, the mass conservation law, the momentum conser-
vation law, and the energy conservation law.
In this section, the mathematical expressions of different laws, namely, the governing PDEs,
in fluid flow and the monodromy conditions (i.e., initial and boundary conditions) making
one process different from others, are introduced from the view of fluid mechanics. The
fundamental ideas and commonly used numerical methods to solve the governing PDEs are
also briefly discussed.
1.6.2 GOVERNING DIFFERENTIAL EQUATIONS FOR FLUID
All of computational fluid dynamics (CFD), in one form or another, is based on the fundamental
governing equations of fluid dynamics: the continuity, momentum, and energy equations. They are
the mathematical statement of three fundamental physical principles upon which all of fluid
dynamics is based:
1. Mass is conserved
2. Newton’s second law, F¼ma
3. Energy is conserved
1.6.2.1 Generalized Newton’s Law
The relationship between stress tensor and strain tensor for the viscous fluid can be described by
generalized Newton’s law. The constitutive equation is
[t] ¼ 2h[«] À(p ÀlrV)[I] (1:153)
where
[t] is the stress tensor
h is the dynamic viscosity coefficient
p is the static pressure of fluid
V is the velocity vector
[I] is the unit vector
[«] is the strain tensor
l (l¼À2=3 h) is the second viscosity coefficient
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Mathematical Fundamentals 53
In the Cartesian space, the strain tensor can be expressed as
[«] ¼
«
x
«
xy
«
xz
«
yx
«
y
«
yz
«
zx
«
zy
«
z
_
_
_
_
¼
@u
@x
1
2
@v
@x
þ
@u
@y
_ _
1
2
@u
@z
þ
@w
@x
_ _
1
2
@v
@x
þ
@u
@y
_ _
@v
@y
1
2
@w
@y
þ
@v
@z
_ _
1
2
@u
@z
þ
@w
@x
_ _
1
2
@w
@y
þ
@v
@z
_ _
@w
@z
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
(1:154)
where u, v, and w are the components of V along the coordinates x, y, and z.
The constitutive equation in the Cartesian space can thus be expressed as
s
x
¼ Àp þlrv þ2h
@u
@x
s
y
¼ Àp þlrv þ2h
@v
@y
s
z
¼ Àp þlrv þ2h
@w
@z
t
xy
¼ t
yx
¼ h
@u
@y
þ
@v
@x
_ _
t
zx
¼ t
xz
¼ h
@u
@z
þ
@w
@x
_ _
t
yz
¼ t
zy
¼ h
@v
@z
þ
@w
@y
_ _
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
(1:155)
where
s
x
, s
y
, and s
z
are the normal stress
t
x
, t
y
, and t
z
are the shear stress
1.6.2.2 Continuity Equation (Mass Conservation Equation)
The fundamental physical principle that mass is conserved means that net mass flow out of the
infinitesimal fluid element through surface equals the time rate of decrease in mass inside the
infinitesimal fluid element. Hence, the continuity equation can be derived as
@r
@t
þr(rv) ¼ 0 (1:156)
In the Cartesian space, it becomes
@r
@t
þ
@(ru)
@x
þ
@(rv)
@y
þ
@(rw)
@z
¼ 0 (1:157)
where
r is the fluid
t is the time
@r=@t is the time rate of increase in mass inside the element volume
((@(ru)=@x) þ(@(rv)=@y) þ(@(rw)=@z)) is the time rate of net mass flow out of the element
volume
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54 Handbook of Thermal Process Modeling of Steels
1.6.2.3 Momentum Conservation Equation
Applying another fundamental physical principle to a model of the flow, namely,
Physical principle: F¼ma (Newton’s second law)
The conclusion that the time rate of flow momentum equals the sum of external force acting
on it can be arrived at. Therefore, we have the momentum equation:
rdV
dt
¼ rF þr[t] (1:158)
where F is the body force of flow of unit volume.
Substituting Equation 1.153 into Equation 1.158, and writing in the Cartesian space, the
expanded form of the momentum equation can be obtained.
r
@u
@t
þu
@u
@x
þv
@u
@y
þw
@u
@z
_ _
¼rF
x
À
@(pÀlrV)
@x
þ
@
@x
2h
@u
@x
_ _
þ
@
@y
h
@v
@x
þ
@u
@y
_ _ _ _
þ
@
@z
h
@u
@z
þ
@w
@x
_ _ _ _
r
@v
@t
þu
@v
@x
þv
@v
@y
þw
@v
@z
_ _
¼rF
y
À
@(pÀlrV)
@y
þ
@
@y
2h
@v
@y
_ _
þ
@
@x
h
@v
@x
þ
@u
@y
_ _ _ _
þ
@
@z
h
@v
@z
þ
@w
@y
_ _ _ _
r
@w
@t
þu
@w
@x
þv
@w
@y
þw
@w
@z
_ _
¼rF
z
À
@(pÀlrV)
@z
þ
@
@z
2h
@w
@z
_ _
þ
@
@x
h
@u
@z
þ
@w
@x
_ _ _ _
þ
@
@y
h
@v
@z
þ
@w
@y
_ _ _ _
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
¸
¸
¸
¸
¸
¸
¸
¸
¸
_
(1:159)
Equation 1.159 is also called Navier–Stokes equation. The left-hand side of Equation 1.159 is the
inertia force, while on the right-hand side of Equation 1.159, the first item is the mass force, the
second item is the pressure difference, the third item is the viscous expansion force, and the fourth
and fifth items are the viscous deformation force. The third to fifth items are only related to the
viscous coefficient and strain tensor.
1.6.2.4 Energy Conservation Equation
According to the first law of thermodynamics, the energy equation can be written as
rc
p
dT
dt
¼ Àp(rV) þr(krT) þrq þF (1:160)
where
c
p
is the specific heat at constant pressure
T is the flow temperature
q is the heat flux in the flow with unit mass
k is the thermal conductivity of the flow
The left-hand side of Equation 1.160 is the increase in system internal energy. On the right-hand
side of Equation 1.160, the first item is the work done by the volume change of flow (it equals zero
for the incompressible flow), the second item is the energy input by the thermal conduction, the third
item is the energy generated by the internal heat source, and the fourth item is the viscous
dissipation work, which can be expressed as
F ¼ h 2
@u
@x
_ _
2
þ2
@v
@y
_ _
2
þ2
@w
@z
_ _
2
þ
@v
@x
þ
@u
@y
_ _
2
þ
@w
@y
þ
@v
@z
_ _
2
þ
@w
@x
þ
@u
@z
_ _
2
_ _
þl(rÁ V)
2
(1:161)
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Mathematical Fundamentals 55
Then,
rc
p
@T
@t
þu
@T
@x
þv
@T
@y
þw
@T
@z
_ _
¼ (Àp þlrÁ V)
@u
@x
þ
@v
@y
þ
@w
@z
_ _
þ h 2
@u
@x
_ _
2
þ2
@v
@y
_ _
2
þ2
@w
@z
_ _
2
þ
@v
@x
þ
@u
@y
_ _
2
þ
@w
@y
þ
@v
@z
_ _
2
þ
@w
@x
þ
@u
@z
_ _
2
_ _
þ
@
@x
k
@T
@x
_ _
þ
@
@y
k
@T
@y
_ _
þ
@
@z
k
@T
@z
_ _
þrq (1:162)
1.6.3 GENERAL FORM OF GOVERNING EQUATIONS
For the viscous Newtonian fluid, the governing equations of the main state variables that need to be
solved in fluid flow problems can be expressed in a generalized form as [49]
@
@t
(rF) þ
@
@x
j
(ru
j
F) ¼
@
@x
j
G
F
@F
@x
j
_ _
þS
F
(1:163)
where
j ¼1, 2, 3, x
j
is the coordinate components
u
j
is the velocity components along x
j
F is the general variable
G
F
is the transmission coefficient
S
F
is the source item
For the incompressible turbulent flow, the coefficient and source in the equations of CFD model
are listed in Table 1.4.
Since there are usually three forms of heat transfer, conduction, convection, and radiation, it is
worth mentioning that the control equation discussed here can describe the conduction and
convection, but for the radiative flow media, the radiation heat transfer with the furnace wall or
among themselves should be considered additionally. The numerical calculation of radiation heat
transfer can be found in the related literature [50,51].
1.6.4 SIMPLIFIED AND SPECIAL EQUATIONS IN THERMAL PROCESSING
The basic equations described here are applicable in an unsteady viscous Newtonian fluid, while
their solving is extraordinarily complicated. In the modeling of thermal processing, reasonable
hypotheses are usually adopted to simplify the governing equations. Some examples are given in
Table 1.4.
TABLE 1.4
Coefficients and Source Item in the Generalized Differential Transmission Equation
Equation F G
F
S
F
Continuity equation 1 0 0
Momentum equation u
j
0 rg
i
À
@p
@x
i
þhr
2
u
i
Energy equation T
K
c
p
h 2
@u
i
@x
i
_ _
2
þ
@v
@x
þ
@u
@y
_ _
2
þ
@w
@y
þ
@v
@z
_ _
2
þ
@w
@x
þ
@u
@z
_ _
2
_ _
þl(rV)
2
þrq
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56 Handbook of Thermal Process Modeling of Steels
1.6.4.1 Continuity Equation for Incompressible Source-Free Flow
The incompressible source-free flow, for example, the filling process during casting, has a null
divergence of flow velocity at any point in the domain filled with flow; i.e., there is no source and
leaking of flow. It follows the mass conservation law. Therefore, the continuity equation can be
simplified as follows:
@u
@x
þ
@v
@y
þ
@w
@z
¼ 0 (1:164)
1.6.4.2 Euler Equations for Ideal Flow
For the ideal flow without viscous force, the forces acting on the infinitesimal cubic element include
the gravity and pressure upon six surfaces. According to Newton’s second law, we have
(dx dy dz)rg
x
Àdp(dy dz) ¼ (dx dy dz)ra
x
(dx dy dz)rg
y
Àdp(dz dx) ¼ (dx dy dz)ra
y
(dx dy dz)rg
z
Àdp(dx dy) ¼ (dx dy dz)ra
z
_
_
_
(1:165)
where a
x
, a
y
, and a
z
are the three components of acceleration, and they are the derivatives of three
velocity components, respectively. That is,
a
x
¼
du
dt
, a
y
¼
dv
dt
, a
z
¼
dw
dt
The acceleration here means the velocity change in the motion of an infinitesimal fluid element,
instead of that of the different flow passing through a certain position. The former is the substantial
derivative of velocity to time and spatial coordinates while the latter is the partial derivative to time
only, and their relationship is
du
dt
¼
@u
@t
þ
@u
@x
@x
@t
þ
@u
@y
@y
@t
þ
@u
@z
@z
@t
dv
dt
¼
@v
@t
þ
@v
@x
@x
@t
þ
@v
@y
@y
@t
þ
@v
@z
@z
@t
dw
dt
¼
@w
@t
þ
@w
@x
@x
@t
þ
@w
@y
@y
@t
þ
@w
@z
@z
@t
_
¸
¸
¸
¸
¸
¸
¸
_
¸
¸
¸
¸
¸
¸
¸
_
(1:166)
Substituting Equation 1.166 into Equation 1.167, the momentum equation for the ideal flow,
namely, Eular equation, can be obtained as
r
@u
@t
þu
@u
@x
þv
@u
@y
þw
@u
@z
_ _
¼ À
@p
@x
þrg
x
r
@v
@t
þu
@v
@x
þv
@v
@y
þw
@v
@z
_ _
¼ À
@p
@y
þrg
y
r
@w
@t
þu
@w
@x
þv
@w
@y
þw
@w
@z
_ _
¼ À
@p
@z
þrg
z
_
¸
¸
¸
¸
¸
¸
¸
¸
_
¸
¸
¸
¸
¸
¸
¸
¸
_
(1:167)
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Mathematical Fundamentals 57
1.6.4.3 Volume Function Equation
In the simulation of the filling process during casting, the solution algorithm–volume of fluid
(SOLA–VOF) method has been developed to determine the position of the free surface [52–57].
It describes the whole flow domain by volume function F, which is defined as
F ¼ The volume of flow in an element=element volume
Hence, solving the volume function equation, which can be expressed as follows, provides the state
of each element.
@F
@t
þ
@(Fu)
@x
þ
@(Fv)
@y
þ
@(Fw)
@z
¼ 0 (1:168)
The value of volume function ranges from 0 to 1. When it equals zero, the element is empty without
flow; when it equals unit, the element is full; In other cases, namely, 0 <F<1, it means that the
element is a surface element, which has flow inside but not fully filled.
Hence, only when the value of volume function has been calculated for each element can the
filling and flowing state be obtained for the cast parts at any time.
1.6.5 NUMERICAL SOLUTION OF GOVERNING PDES
The governing PDEs discussed above are applicable to flow and heat transfer processes of all the
Newtonian fluid, and the difference between different processes is prescribed by the initial and
boundary conditions (generally called monodromy conditions). The combination of governing
PDEs and corresponding initial and boundary conditions constitutes the complete mathematical
formulation of a physical process.
The initial conditions refer to the spatial distribution of the solving variables at the starting
moment of the analysis, and they need to be set initially. However, it is not necessary for the steady
problem. The boundary conditions are the evolution of the solving variables or their first derivatives
around the domain boundary with the time and position.
Usually, the governing PDEs can be divided into three classes, hyperbolic, parabolic, and
elliptic. If PDEs in the whole solving domain belong to the same class, the physical problem can
be called after the class of the PDE. Some physical problems, in which there are different classes of
PDEs in one solving domain, are the so-called hybrid problems. The main difference in different
PDE classes lies on their domain of dependence and domain of influence, which affect their solving
methods and strategies in turn.
For the PDEs mentioned here, describing the fluid flow and heat transfer, many mathematical
methods have been developed to obtain the analytical solution, which are continuous on the whole
solving domain. Up to now, these analytical solutions are subjected only to a few simple cases. The
numerical methods have been applied more and more in mass flow and heat transfer problems of
practical engineering significance.
The fundamental idea of CFD is first, to replace the field of certain physical variables (velocity
field, temperature field, etc.) that are continuous in the spatial and time coordinates with
the collection of the values on a series of finite discretized points (nodes); then, to establish the
algebraic equation (discretization equation) reflecting the relationship of the values on these
discretized nodes based on certain principles; finally, to solve the established algebraic equation
to obtain the approximation value of the solving variables. The corresponding flow chart is shown in
Figure 1.14.
In the past several decades, many numerical methods have been developed, and their main
differences lie in their discretization method of domains and equations, and the algorithm of solving
Gur/Handbook of Thermal Process Modeling of Steels 190X_C001 Final Proof page 58 3.11.2008 3:17pm Compositor Name: BMani
58 Handbook of Thermal Process Modeling of Steels
the algebraic equations. The frequently used methods in CFD are FDM, FEM, finite-volume method
(FVM), and finite-analytic method (FAM). The FDM and FEM have been introduced in the
previous parts of this chapter; while the FVM and FAM will not be expanded due to space limit;
the related studies [58–63] can be referred. In general sense, FVM has obvious superiority over
other methods in CFD through the comprehensive evaluation from the view of the ease of
implementation, the maturity of development and application, etc.
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Divinding subdomains, determining nodes
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Constructing the discretization equation
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Discretizing intial and boundary
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Solving the discretization equation
Nonlinear problems
Yes
No
Reconstructing
the discretization
equation with
current values
Linear problems
Converge or not?
Analyzing the solution
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Mathematical Fundamentals 59
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Mathematical Fundamentals 61
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62 Handbook of Thermal Process Modeling of Steels
2
Thermodynamics of Thermal
Processing
Sivaraman Guruswamy
CONTENTS
2.1 Introduction........................................................................................................................ 63
2.2 Concepts of State, Equilibrium, and Stability of a System............................................... 65
2.3 Zeroth Law of Thermodynamics ....................................................................................... 65
2.4 First Law of Thermodynamics........................................................................................... 66
2.4.1 Internal Energy........................................................................................................ 66
2.4.2 Enthalpy, H............................................................................................................. 67
2.5 Second Law of Thermodynamics ...................................................................................... 68
2.6 Third Law of Thermodynamics ......................................................................................... 69
2.7 Concept of Gibbs and Helmholtz Free Energies ............................................................... 70
2.8 Evaluation of G.................................................................................................................. 72
2.9 Estimation of Gibbs Free Energy of a Phase .................................................................... 73
2.10 Chemical Potential and Activity........................................................................................ 76
2.11 Gibbs Free Energy Curves and Phase Diagrams............................................................... 79
2.12 Gibbs Phase Rule............................................................................................................... 80
2.13 Kinetic Theory ................................................................................................................... 80
2.14 Statistical Thermodynamics ............................................................................................... 82
2.15 Applications of Thermodynamics in Thermal Processing................................................. 85
Bibliography.................................................................................................................................... 87
Some of the Sources for Thermodynamic Data ............................................................................. 88
2.1 INTRODUCTION
Each milestone in the human history is marked by the development of an ability to produce and
manipulate a new material to meet human needs. A wide range of metals and metallic alloys play a
key role in our industrialized society. Their importance to our life can be seen from their extensive
use in household appliances, ground transportation, power generation=conversion, aerospace, elec-
tronics and communication, biological systems, and other applications. Examples of their use are
carbon and alloy steels in numerous engineering structures, aluminum alloys in aircraft structures,
titanium alloy in the compressor sections of aircraft turbine engines, titanium–aluminum–vanadium
alloy used in human orthopedic implants and heart valves, nickel alloys in the combustor sections of
aircraft engines, magnesium alloys in space vehicle and satellite components, magnesium alloys for
laptop casings, zirconium alloys in nuclear reactor fuel elements, neodymium–iron–boron in high-
energy density magnets used in a wide range of high-technology products, and so on. Production of
components made of these materials involves various thermal-processing steps. The required
properties for each of the applications are obtained through a judicious choice of the principal
metallic element, alloying elements, control of the microstructure and thermal or heat treatments.
An in-depth understanding of how desirable microstructures in these alloys are obtained through the
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63
control of phase transformations that take place during the different heat treatment steps, and how
such an understanding can help engineer new materials, requires a good knowledge of thermo-
dynamics. Thermodynamics is also essential for a better understanding and control of the various
thermal-processing operations.
The science of thermodynamics had its origin in the late eighteenth century and the beginning of
industrial revolution when the relationship between heat and mechanical work was established. The
science that dealt with the relationship between thermal energy (thermal) and mechanical movement
(dynamics) was thus given the name ‘‘thermodynamics.’’ Its subsequent developments paralleled
the development of atomic theory of matter, and have shown that thermodynamics deals with all
forms of energy, work, and flow of energy from one form to another, and thus touches almost
all aspects of life.
Classical thermodynamics (or simply thermodynamics as it is often referred to) is an experimental
science based on a small number of principles that are generalizations made from experience. It deals
with macroscopic properties or behavior of matter and the relationships between them. It makes no
hypotheses about the microscopic structure. The system may be an alloy or a process system under
consideration. While it is impossible to provide a detailed treatment here, all the essential elements of
thermodynamics as it applies to thermal processing are presented, which will allow the readers to
effectively apply it in their work. While the topic is often considered abstract, an attempt is made to
convey that this is based on simple principles, ideas, or observations and exciting in its universal
scope. The material covered applies not only to engineering materials, systems, and processes of
interest, but also to geological, biological, and meteorological systems and processes.
The usefulness of classical thermodynamics lies in its ability to predict whether a material or an
engineering process system is stable under a given set of conditions or whether a process or
change in material state is likely to occur spontaneously in a given desired direction. Kinetic theory
and statistical mechanics complement classical thermodynamics. Kinetic theory applies the laws of
mechanics to individual particles of the system and calculates the values of the macroscopic
properties from such a treatment. It also allows the determination of the rate at which a process
can progress. Statistical mechanics ignores detailed considerations of particles and applies statistical
considerations to a collection of particles to find the most probable distribution of a large number of
particles among the different energy states of the system. Kinetic theory and statistical mechanics
together form the basis of statistical thermodynamics. This chapter first presents classical thermo-
dynamic concepts followed by an introduction to statistical thermodynamics and its link to classical
thermodynamics.
Definition of some of the frequently used thermodynamic terms: system, surroundings, and
phase would be appropriate here. The term system refers to a region of interest that is examined.
Surroundings refer to all environments outside of this system with which it interacts. Together, the
system and surroundings constitute the universe. An alloy or a material of interest is refered to as a
system in physical metallurgy. In thermal processing, it may refer to a reactor containing
the reactants and products, or some other region of interest. The systems are classified as open,
closed, and isolated. In an open system, exchange of energy and mass with the surroundings
can occur. A closed system can exchange energy in various forms but cannot exchange mass
with the surroundings. An isolated system can exchange neither mass nor energy with the sur-
roundings.
In an alloy or in engineering systems, one would find one or more regions, each region with
homogeneous (or uniform) composition and properties. Each such region is referred to as a phase.
The composition of the phase is defined by the relative proportions of different components
(elements or compounds) present in the phase. The phases may be spatially distributed in different
ways. When the temperature, pressure, and other thermodynamic conditions are changed, the phases
and their relative amounts present in the system also change. For a given set of equilibrium
conditions, the relative amount of each phase present is determined by the thermodynamic proper-
ties of the system.
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64 Handbook of Thermal Process Modeling of Steels
2.2 CONCEPTS OF STATE, EQUILIBRIUM, AND STABILITY OF A SYSTEM
A basic idea in thermodynamics is the concept of state. In classical thermodynamics, the state of a
macroscopic system is defined by a set of variables or properties that describe the observable
characteristics of the system. The properties that define the thermodynamic state include both
extensive and intensive properties. Intensive properties are those that do not depend on the amount
of material, such as temperature, pressure, magnetic field, and electric field. The extensive properties
are those that are dependent on the amount of material, such as volume. While there are a number of
macroscopic properties, there exists an interrelationship between them described by the equation
of state for the material, and this reduces the number of variables that define the thermodynamic
state. Properties needed to specify the state of a system are independent variables and the rest of the
properties are dependent variables. These variables that define the state of the system are also
referred to as state variables or state functions.
Another basic concept of importance is the thermodynamic equilibrium state of the system.
A system is said to be in a stable state when it is in a state of thermodynamic equilibrium for a given
set of conditions or state variables (such as T, P, V, . . . ). Thermodynamic equilibrium occurs when
the system is under mechanical, chemical, and thermal equilibrium.
Mechanical Equilibrium is a condition achieved when the system is in a state of mechanical rest and the
total potential energy is a minimum.
Chemical equilibrium is obtained when no further net reaction occurs between the reacting substances in
the system. The forward and reverse reaction rates are equal.
Thermal equilibrium is a condition resulting from the absence of thermal gradients.
The laws of thermodynamics allow us to establish the stability criterion of a system under a given
set of conditions such as temperature, pressure, electric field, and magnetic field. A brief review of
thermodynamic laws is essential for a good grasp of the concept of stability.
2.3 ZEROTH LAW OF THERMODYNAMICS
Through our sensory perception, can be felt intuitive the hotness on contact with an object that is
hotter than our body or cold chills on touching a cold object while it is commonly accepted that heat
flows from a high-temperature object to a lower-temperature object it is in contact with, the rigorous
definitions of temperature and heat did not occur till late nineteenth century when Maxwell first
defined temperature based on such an observation. This definition is referred to frequently as the
zeroth law of thermodynamics. The zeroth law states that if two bodies are in thermal equilibrium
with a third, then they are in thermal equilibrium with each other. States of all systems in thermal
equilibrium can be assigned a number, representing a temperature. The equation of state could be
used (an equation that defines relationship between the various properties) for a gaseous material to
define its temperature in terms of pressure and volume. Boyle’s law and Charles law, together, lead
to the equation of state for a gas. In 1660, Boyle determined experimentally that at constant
temperature, pressure is proportional to the inverse of volume. Charles experimentally showed in
1787 that volume varies linearly with temperature at constant pressure. This formed the basis for the
quantification of temperature using a mercury bulb thermometer to define the degree of hotness or
coldness. Two fixed-point temperatures, freezing point and boiling point of water, were defined as the
reference points, with the freezing point as 08 and the boiling point as 1008 in the centigrade scale.
Joseph Louis Gay-Lussac observed in 1802 that the thermal expansion coefficient of all gases
was finite. Subsequent measurements by Gay-Lussac and later refined measurements by others
using ideal gases gave this constant as 1=273.16. A plot of volume versus temperature thus would
extrapolate to zero volume at negative 273.16 degree centigrade (later called Celsius) and thus
defines the limit of temperature decrease. This defines the lowest temperature that can be achieved
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Thermodynamics of Thermal Processing 65
and the absolute zero temperature, and thus defines a fundamental scale called the absolute
temperature or Kelvin scale. The absolute temperature scale has the zero value at a temperature
corresponding to À273.168C and the unit of temperature is the same as that of arbitrary Celsius
scale, that is, T (degrees absolute or Kelvin) ¼T (degree Celsius) þ273.16. A combination of
Boyles law and Charles law leads to the equation of state for an ideal gas given by PV¼nRT
where P is the pressure, V is the volume, n is the number of moles of gas, R is the gas constant, and T
is the temperature in the absolute temperature scale.
2.4 FIRST LAW OF THERMODYNAMICS
Count Rumford (1753–1814) first reported the production of heat during the boring of canons, and
thus established the linkage between heat and mechanical work. Joule quantified the linkage by
measuring the temperature rise in a known amount of water inside of a container as a function of
work done in rotating the paddle. He determined that 1 cal. was equivalent to 4.19 J. Various forms
of energy input to water in a container led to the same relationship. The various forms of work
included mechanical work, surface work, magnetic work, and electrical work. Thus, energy merely
changes form and is not lost. This general observation led to the first law of thermodynamics, which
states, ‘‘Energy can neither be created nor destroyed but merely changes form.’’
Work done by the system could be configurational or dissipative in nature. The products of an
intensive variable and the change in an extensive variable that determines the configuration of
the system give the configurational work. Examples of configurational work are (1) pressure volume
work, P dV, where P is the pressure and dV is the change in volume, (2) electrical work, E dQ,
where E is the electromotive force and dQ is the change in electric charge, (3) magnetic work, B dM,
where B is the magnetic field and dM is the change in the magnetization of the material, and (4)
surface work, g dA, where g is the surface energy and dA is the change in surface area. These can be
done on or by the system. Dissipative work is the irreversible component of work involved. The
dissipative work is zero in reversible processes and has a finite value in irreversible processes.
Examples of dissipative work are work done to overcome friction and electrical heating. Reversing
the direction of motion or current does not affect the sign of work.
2.4.1 INTERNAL ENERGY
The implication of the first law can now be taken into account by considering an interaction of
the system that involves exchanges of heat and work, which takes it from one thermodynamic state
to another. Each state is characterized by a set of independent thermodynamic properties and
functions that depend only on the state. One such function is internal energy, U, which is the sum
of kinetic and potential energies of all parts of the system. In an alloy, these parts are the atoms that
constitute the alloy. The first law of thermodynamics thus would require that the internal energy of a
system isolated (no exchange of heat or no work) from its surrounding, remains constant. In a
crystalline solid, the potential energy is a sum of the energy of individual atoms that arise from their
position in the crystalline lattice (with its value measured in relation to the energy of an isolated
atom that serves as the reference state). This potential energy is manifest as the energy of the bonds
that have formed between the atoms. Kinetic energy arises from the different modes of vibration of
the atoms about their lattice position.
When energy is supplied to the systemfromthe surroundings under a condition of constant volume,
no pressure volume (P dV) work is performed by the systemand all the supplied energy goes to increase
the internal energy, with a consequent increase in the temperature of the system. Under conditions of
constant pressure, the energy supplied to the system goes to change both U and PV terms.
Adiabatic process is a process in which no heat exchange between the system and surroundings
is allowed across the boundary. The work done in an adiabatic process between two equilibrium
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66 Handbook of Thermal Process Modeling of Steels
states is a constant and independent of the path. The work done on the system fully goes to increase
the internal energy of the system.
When the process is not adiabatic, exchange of heat is allowed between the system and
surroundings. In these cases,
Heat supplied to the system, dq ¼ dU þw (2:1)
where
dU is the change in internal energy
w is the work done by the system
Work done by (or on) the system includes pressure–volume, magnetic, electrical, and other work
performed by (or on) the system. Often PV work is the only one involved, and therefore Equation
2.1 is often written as
Heat supplied to the system, dq ¼ dU þPdV (2:2)
2.4.2 ENTHALPY, H
The amount of energy required to increase the temperature by 18C is referred to as the heat capacity
of the system. Heat capacity under constant volume is given by
C
V
¼ (dU=dT) (2:3)
When a process is carried out at constant pressure,
Work done, w ¼
ð
2
1
P dV ¼ P V
2
ÀV
1
ð Þ ¼ PV
2
ÀPV
1
(2:4)
dq ¼ dU þP dV ¼ U
2
ÀU
1
ð Þ þ PV
2
ÀPV
1
ð Þ
¼ U
2
þPV
2
ð Þ À U
1
þPV
1
ð Þ ¼ H
2
ÀH
1
ð Þ (2:5)
Heat capacity under conditions of constant pressure is given by
C
P
¼ (dq=dT)
P
¼ [d(U þPV)=dT]
P
¼ (dH=dT)
P
(2:6)
The quantity (UþPV) is referred to as the enthalpy or heat content, H, of the system. As the name
suggests, it refers to the quantity of heat input to the system to bring it from its standard state to its
current state. The function H is the first of the auxiliary functions introduced.
C
P
¼ (dq=dT)
P
¼ [d(U þPV)=dT]
P
¼ (dH=dT)
P
(2:7)
C
P
ÀC
V
¼
dH
dT

P
À
dU
dT

V
¼ P
dV
dT

P
(2:8)
For an ideal gas, C
P
ÀC
V
¼ P
dV
dT

P
¼ R (2:9)
Change in enthalpy is then given by the equation
DH ¼
ð
T
2
T
1
C
P
dT (2:10)
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Thermodynamics of Thermal Processing 67
The absolute value of enthalpy depends on the reference state. In general, one is interested in the
difference in enthalpy between states, and thus the choice of the reference energy or enthalpy level is
not very critical. The reference state is by convention defined by the material in its most stable state
at 298 K and 1 atmospheric pressure. By definition H at 298 K and 1 atmospheric pressure for all
elements in their stable form is defined as zero. This allows one to calculate the enthalpy values of
elements and compounds under any other condition once the C
P
values at different temperatures are
known. This will be illustrated in Section 2.9.
2.5 SECOND LAW OF THERMODYNAMICS
The second law of thermodynamics is based on the observations of many natural processes that one
recognizes in daily life. It is observed that heat always flows from a high-temperature region to a
low-temperature region, gas flows from a high-pressure region to a low-pressure region, and so on.
An irreversible process is one in which the change in properties occurs in finite steps accompanied
by an irrecoverable energy loss through dissipative work. In these natural processes, the changes in
the system take place in an irreversible manner, with the system not in equilibrium with its
surroundings at each instant along the path of change. The natural processes take the system from
a non-equilibrium state to a state of equilibrium in a spontaneous manner and therefore, the natural
processes are also referred to as spontaneous processes.
Centuries of human experience and the knowledge of this experience led to the following
postulates or statements by Kelvin–Plank and Clausius. Clausius postulate states that it is impossible
to create a machine that operates in cycles and has the sole effect of transferring heat from a cooler
body to a hotter body. Kelvin–Plank postulate states that it is impossible to create a machine that
operates in cycles and has the sole effect of extracting heat from a hot reservoir and converting it to a
cold reservoir and converting it all into work. The work of Sadi Carnot on the efficiencies of heat it
engines operating in cycles led to a treatise in 1824 that provided a proof of these statements and led
to the formulation of the second law of thermodynamics. Carnot considered an engine operating
cycle that consisted of isothermal expansion, adiabatic expansion, isothermal compression, and
adiabatic compression. Such a cycle is referred to as a Carnot cycle and an engine operating in this
manner is referred to as a Carnot engine. He showed that the efficiency of the engine converting heat to
work depends only on the temperatures of the heat source and heat sink. No engine operating between
two reservoirs can be more efficient than the Carnot engine operating between those reservoirs.
A reversible process goes from one equilibrium state to another through a series of infinitesimal
changes in the system under equilibrium with the surroundings at each instant along the path of
change. A system that goes through a reversible process that takes it from state 1 to state 2 through a
reversible path a can now be considered. The process 1
a
!
2 involves absorption of heat q
1a2
and the
system performs work w
1a2
, and the change in the internal energy is u
12
. If the process occurs
reversibly, the system pressure and temperature are close to that of the surrounding, and therefore
the work
Ð
p dV performed will be a maximum and the heat absorbed will be a maximum. If
the process of change from state 2 to 1 occurs reversibly through path b (2
b
!
1), the work done by the
system, and therefore the heat absorbed q
2b1
, will be –q
1a2
, the work performed will be Àw
1a2
, and
the change in internal energy is Àu
12
. For the whole cyclic process, Du ¼0. In addition, the integral
Þ
(dq=T) ¼ 0. A new state function for the system, which depends only on the state and not the path
can now be defined. This new function called entropy S of a system is defined by a difference
function DS ¼
Ð
(dq=T). Clausius showed using Carnot Cycles that
Þ
(dq=T) 0 where ¼sign
corresponds to a reversible process, and <sign corresponds to an irreversible process. This inequal-
ity is known as Clausius inequality.
This can be illustrated using a simple system. Now let us consider the heat exchange that occurs
between two regions inside an isolated system (Figure 2.1). This isolated system consists of two
regions at temperatures T
1
and T
2
where T
2
>T
1
. The system is clearly not at equilibrium, and the
heat flow must occur from region 2 to region 1.
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68 Handbook of Thermal Process Modeling of Steels
In this isolated system, the heat flow of dQ from the high-temperature region to the low-
temperature region (a natural process that one expects to occur) increases the entropy could be
clearly seen.
dS ¼ [dq=T
2
Àdq=T
1
] > 0 (2:11)
In the limit, that is, when T
2
approaches T
1
the process occurs with dS ¼0. This leads to the
statement of the second law of thermodynamics.
In an isolated system (no exchange of energy or mass with surroundings), entropy always
increases for any spontaneous process and it is zero for reversible processes.
[dS]
Isolated system
! 0 (2:12)
The entropy, S, is defined using the relation
DS ¼ (DH=T) (2:13)
where DS and DH are the change in entropy and enthalpy, respectively, for a process that is
occurring at temperature, T. DH can be obtained from the heat capacity at constant pressure, C
P
,
using the relation DH¼C
P
dT. The absolute value of entropy is obtained using the third law of
thermodynamics.
2.6 THIRD LAW OF THERMODYNAMICS
Nernst postulated that the heat capacity of all substances goes to zero as absolute zero temperature is
approached. Experimental observations and quantum mechanics show that the heat capacity goes to
zero as T approaches zero, in such a manner that C
P
=T does not diverge. Nernst also postulated that
any reaction between substances at equilibrium must always occur with no change in entropy.
Planck postulated that Nernst’s second postulate would be valid if the entropy of the system
approaches zero as T approaches zero. This is referred to as the third law of thermodynamics,
which is often stated in the following form.
The entropy at absolute zero temperature (0 K) is zero in perfectly crystalline materials.
Thus,
S
T
¼
ð
T
0
C
P
T

dT (2:14)
The stable state for an isolated system is thus defined by a maximum in S. In many metallurgical
systems and other material systems, conditions of constant temperature and pressure are often
Region 2 Region 1
Surrounding
dQ
T
2
T
1
FIGURE 2.1 Heat transfer and entropy change in an isolated system.
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Thermodynamics of Thermal Processing 69
encountered. Often, one would like to know which phase or combination of phases will be stable
under a given T and P for a given alloy or material system. The concept of Gibb’s free energy
provides the answer to such a question.
2.7 CONCEPT OF GIBBS AND HELMHOLTZ FREE ENERGIES
Let us consider a system under constant pressure and temperature conditions. This system can
exchange energy with its surroundings. If you consider this system and its surroundings together as
a new large system, the new system can be treated as an isolated system. Then,
dS þdS
Surroundings
! 0 (2:15)
If the heat transferred from the surroundings to the system is dQ and the enthalpy change for the
surroundings at temperature, T, is
dH
Surroundings
¼ Àdq ¼ ÀdH
System
(2:16)
(dH
System
is simply written as ÀdH from now on)
dS
Surroundings
¼ À
dH
T
(2:17)
dS þdS
Surroundings
¼ dS À
dH
T
! 0 (2:18)
dH ÀTdS 0 (2:19)
d(H ÀTS)
T,P
0 (2:20)
The term (HÀTS) is denoted by the symbol G, called the Gibbs free energy. G is a minimum for a
system under a thermodynamically stable condition at constant T and P. In the case of condensed
matter, constant T and P conditions are often dealt with, and therefore Gibbs free energy is used very
frequently in materials processing.
Another defined or auxiliary function of importance is Helmholtz free energy, F. For a system
operating under constant volume and temperature conditions,
dS
Surroundings
¼
Àdq
T
¼ À
dU
T
(2:21)
dS þdS
Surroundings
¼ dS À
dU
T
! 0 (2:22)
dU ÀTdS 0 (2:23)
d(U ÀTS)
T,P
0 (2:24)
The term (UÀTS) is defined as Helmholtz free energy, A and is useful in defining the system
stability of systems operating under constant volume and temperature. E, H, A, and G are different
thermodynamic potentials. Depending on the conditions of the system, Gibbs free energy (G),
Helmholtz free energy (A), enthalpy (H), or entropy (S) is used to determine the stability of the
system. Another frequently used auxiliary function is chemical potential, which will be introduced
later in this chapter. The following is a summary of stability criteria under different situations.
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70 Handbook of Thermal Process Modeling of Steels
Condition Stability Criteria
Constant T, P, n
i
, E, H, . . . G minimum
Constant T, V, n
i
, E, H, . . . A minimum
Constant S, P, n
i
, E, H. . . H minimum
Constant S, V, n
i
, E, H, . . . U minimum
Constant V, U, n
i
, E, H, . . . S maximum
In the case of both open and closed systems, the following relations are often used.
dU ¼ T dS ÀP dV þ
X
i
m
i
dn
i
þB dM þE dQ þÁ Á Á (2:25)
dH ¼ T dS þV dP þ
X
i
m
i
dn
i
þB dM þE dQ þÁ Á Á (2:26)
dA ¼ ÀS dT ÀP dV þ
X
i
m
i
dn
i
þB dM þE dQ þÁ Á Á (2:27)
dG ¼ V dP ÀS dT þ
X
i
m
i
dn
i
þB dM þE dQ þÁ Á Á (2:28)
The term S
i
m
i
dn
i
includes the effect due to changes in the number of moles of the various species.
The term B dM is the contribution from the magnetic work done on the system and E dQ is the
contribution from the electrical work done on the system. In most problems, these terms may not be
relevant and thus often omitted.
From Equations 2.25 through 2.28, the following thermodynamic relationships defining P, T, V,
and S can be obtained.
T ¼
@U
@S

V,composition
¼
@H
@S

P,composition
(2:29)
P ¼ À
@U
@V

S,composition
¼ À
@F
@V

T,composition
(2:30)
V ¼
@H
@P

S,composition
¼
@G
@P

T,composition
(2:31)
S ¼ À
@F
@T

V,composition
¼ À
@G
@T

P,composition
(2:32)
Maxwell’s equations: Maxwell’s relations are a set of large number of equations that provide
interrelationships between thermodynamic parameters. These equations are obtained using the
characteristic that thermodynamic variables are state functions and are exact variables. Let us
consider a thermodynamic property Z in a closed system where composition is kept constant. Z is
an exact state variable, and let Z be a function of two other state variables x and y.
Z ¼ F(x, y) (2:33)
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Thermodynamics of Thermal Processing 71
dZ ¼
@Z
@x

y
dx þ
@Z
@y

x
dy ¼ L dx þM dy (2:34)
For this form of the equation, it can be shown that
@L
@y

x
¼
@M
@x

y
(2:35)
Applying this result to Equations 2.25 through 2.28, for a system with fixed composition, electric,
magnetic, and other fields, the following relationships commonly referred to as Maxwell’s relations
can be obtained. The usefulness of these relationships lies in the fact that they contain some easily
measurable quantities.
@T
@V

S
¼ À
@P
@S

V
(2:36)
@T
@P

S
¼
@V
@S

P
(2:37)
@S
@V

T
¼
@P
@T

V
(2:38)
@S
@P

T
¼ À
@V
@T

P
(2:39)
Another equation that provides a similar convenience is Gibbs–Helmholtz relationship applicable to
a closed system of fixed composition.
d G=T ð Þ
@T
¼ À
H
T
2
(2:40)
d DG=T ð Þ
@T
¼ À
DH
T
2
(2:41)
2.8 EVALUATION OF G
In most thermal processing situations, constant pressure and temperature conditions are dealt with,
and thus G defines the stability. To evaluate G, one needs
1. Data of the heat capacity under constant pressure, C
P
, for the different phases of interest
2. Heat of formation data for the different compounds=phases in the system
This data are used to evaluate H and S, and therefore G using the following equation.
G ¼ H ÀTS (2:42)
For pure elements, when there is no phase change involved
H
T
¼ H
298
þ
ð
T
298
C
P
dT ¼ 0 þ
ð
T
298
C
P
dT ¼
ð
T
298
C
P
dT (2:43)
S
T
¼
ð
T
0
[C
P
=T] dT (2:44)
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72 Handbook of Thermal Process Modeling of Steels
If a phase change occurs between 298 K and T, the equation is modified as follows:
H
T
¼ H
298
þ
ð
T
trf
298
C
P
dT þDH
trf
þ
ð
T
T
trf
C
P
dT (2:45)
S
T
¼
ð
T
trf
0
[C
P
=T] dT þDS
trf
þ
ð
T
T
trf
(C
P
=T) dT (2:46)
where
DH
trf
is the enthalpy of transformation
DS
trf
is the entropy of transformation
T
trf
is the transformation temperature
In a similar way, one could evaluate the values of G for different multicomponent phases or
compounds using their heat of formation data and heat capacity data. An illustration of how the H,
S, and G values of a compound can be obtained is given below. Consider the reaction
A þB !AB (2:47)
At 298 K,
DH
formation
of AB ¼ H
AB
ÀH
A
ÀH
B
¼ H
AB
À0 À0 ¼ H
AB
(2:48)
That is, enthalpy of the compound AB at 298 K¼heat of formation of AB at 298 K
Now at a temperature of T,
H
T
AB
¼ DH
formation
þ
ð
T
trf
298
C
P
dT (2:49)
Similarly, one can also calculate
S
T
AB
¼ DS
formation
þS
A
þS
B
þ
ð
T
298
C
P
=T ð Þ dT (2:50)
Measurement of C
P
is made using calorimeters of various types. A common modern instrument is a
differential scanning calorimeter that requires only a small amount of the material, about a few tens
of milligrams. There are several thermodynamic data sources that provide C
P
, G, H, and S data for
various elements and compounds at various temperatures. Some of these sources are provided at the
end of the chapter.
2.9 ESTIMATION OF GIBBS FREE ENERGY OF A PHASE
In a single-component system, composition does not vary, and the Gibb’s free energy of different
phases in the system is normally a function of P and T. Starting from standard temperature and
pressure (STP) conditions, G is evaluated using the relationship dG¼V dPÀS dT. If electrical or
magnetic potentials are involved, G is also a function of electric and magnetic fields. However, these
will not be considered here.
In systems containing two or higher number of components, G for a given phase in the system is
a function of P, T, and composition. Formation of a solid solution phase or a compound phase
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Thermodynamics of Thermal Processing 73
involves atomic level mixing of various component elements. The free energy of the phase per mole
is given by the free energy associated with the elements involved before mixing and the change in
free energy associated with the mixing process.
G ¼ G
before mixing
þDG
mix
¼
X
i
X
i
G
i
þDG
mixing
(2:51)
DG
mix
¼ H
after mixing
ÀH
before mixing
À Á
ÀT S
after mixing
ÀS
before mixing
À Á
¼ DH
mix
ÀTDS
mix
(2:52)
The values of G
i
for each element i is obtained as described earlier at a given temperature and
pressure. The evaluation of DG
mix
requires the estimations of DH
mix
and DS
mix
, which are not
trivial. Simplifying assumptions are often made that make these easier.
One assumption that may be made is that mixing of the atoms occurs in an ideal manner, that is,
the behavior of atoms of each individual species in solution does not change from that in the original
pure material of that species. In such a case the kinetic and potential energies associated with each of
these atoms remains the same. It can also be assumed that the volume change and PV work is
negligible, resulting in no change in internal energy and enthalpy after mixing. In such ideal
systems, DH
mix
is therefore zero. However, there is a large entropy change during ideal mixing.
In the pure state, there is only one unique way of arranging the atoms in the pure lattices of
individual species, and the randomness in spatial arrangement is minimal or zero. The concept of
entropy from a statistical mechanics approach is now introduced and, described in more detail in the
next section. Thermodynamic properties are concerned with the average behavior of a large number
of particles. These particles have an associated distribution in their individual properties such as
kinetic energies, velocities, spatial positions, and so on. Let us consider the binary solid solution of
two elements A and B. In a perfect lattice containing X
A
mol of A and X
B
mol of B in solid solution,
6.023Â10
23
X
A
and 6.023Â10
23
X
B
atoms are distributed among 6.023Â10
23
(X
A
þX
B
) sites. There
are numerous possible ways of distributing the atoms in these sites. A given configuration can be
reached in a number of ways, V, and the number of ways V by which a given configuration is
reached is a measure of the statistical probability of obtaining the configuration. A detailed analysis
would show that the most probable distribution has a probability that approaches unity, and the
property of the system corresponds to this distribution.
When the value of V is larger, the randomness of the system is higher. Statistical mechanics
provides a linkage between the increased randomness measured by the parameter V and the
entropy through the relation S ¼k ln V. This is discussed further in the section on statistical
thermodynamics.
In the above discussion, the randomness associated with only the spatial distribution of atoms have
been considered. However, the particles have associated energy or other characteristics with a
corresponding randomness in that characteristic. Thus, v is a measure of all possible randomness
and given by
v ¼ pv
i
¼ v
thermal
Âv
configurational
ÂÁ Á Á (2:53)
where
v
thermal
is the number of different ways the energy can be distributed among the different
vibrational modes
v
configurational
is the number of different ways of arranging the atoms in different lattice sites
The randomness associated with other characteristics that change on mixing can be included as
appropriate.
If only the spatial distribution changed after the atomic level mixing to form a particular phase,
then S before mixing is given by
S ¼ k ln v
configurational
¼ k ln 1 ¼ 0 (2:54)
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74 Handbook of Thermal Process Modeling of Steels
After mixing to form a random solid solution,
S ¼ k ln N
A
þN
B
ð Þ!=N
A
! N
B
! ½ Š (2:55)
where
N
A
is the number of atoms of A
N
B
is the number of atoms of B
N
A
þN
B
¼Na, Avogadro number
DS
mix
¼ k ln N
A
þN
B
ð Þ!N
A
! N
B
! ½ Š (2:56)
Using Stirling’s approximation (for large N, N! ¼N ln NÀN),
DS
mix
¼ k ln N
A
þN
B
ð Þ!=N
A
! N
B
! ½ Š
¼ ÀN
a
k X
A
ln X
A
þX
B
ln X
B
½ Š
¼ ÀR X
A
ln X
A
þX
B
ln X
B
½ Š (2:57)
In ideal solutions, DH
mix
¼0, and the A and B atoms are distributed randomly in the lattice sites.
DG
mix
¼ DH
mix
ÀTDS
mix
¼ ÀT DS
mix
ð Þ
random
(2:58)
DS
mix
ð Þ
random
or DS
mix
ð Þ
ideal
¼ ÀR X
A
ln X
A
þX
B
ln X
B
ð Þ (2:59)
DG
mix,ideal
¼ RT X
A
ln X
A
þX
B
ln X
B
ð Þ (2:60)
G ¼ X
A
G
A
þX
B
G
B
þRT X
A
ln X
A
þX
B
ln X
B
ð Þ (2:61)
Figures 2.2 show the plots of G as a function of composition. A very important feature of this plot is
that the slope of the curve at X
B
¼0 and X
B
¼1 is À1 and þ1, respectively. The implication of
this is that an addition of trace amounts of impurity decreases the Gibbs free energy at an infinite
rate, and thus contamination is a natural or spontaneous process. It is thus impossible to have the
0 1
X
B
I
n
c
r
e
a
s
i
n
g
l
y

n
e
g
a
t
i
v
e
0
G
A
ΔG
mix
G
B
FIGURE 2.2 Free energy versus composition curve for a given solid solution phase in a binary system
containing elements A and B.
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Thermodynamics of Thermal Processing 75
purest form of any material. Trying to obtain materials of increasingly higher purity comes at an
exponentially increasing cost as is commonly realized. This is particularly relevant in thermal
processing.
2.10 CHEMICAL POTENTIAL AND ACTIVITY
An important and valuable concept is the chemical potential of an atomic species i, m
i
, in solution. It
is the rate at which the Gibbs free energy of a solution system, G
0
, is increased when the atoms of
that species are added while maintaining the P, T, and other compositional parameters constant.
Here one can assume the system to be so large that the addition of 1 mol of a species does not
essentially change the composition of the system. The chemical potential m
i
is given by the relation:
m
i
¼ dG
0
=dn
i
ð Þ
T,P,n
j6¼i
(2:62)
with T, P, and the number of moles of all other species remaining constant.
One can see that the chemical potential of a species is the Gibbs free energy associated with one
mole of the species in solution. If one considers two systems I and II, where the chemical potential
of the species is greater in system I than in II, then the species would prefer to be in system II, and
hence there will be a tendency to move from system I to II. The transfer will occur when the kinetics
becomes favorable for the transfer. If there is a chemical potential difference for a species between
one region and another within an alloy system, then transport of the species will occur from the
higher chemical potential region to the lower chemical potential region. The transport will occur
through vapor phase transport, solid-state diffusion, or liquid-state diffusion, depending on the
geometry, nature of phases present in the system, and the temperature.
As the chemical potential of a species is the Gibbs free energy associated with one of the moles
of the species in solution, the Gibbs free energy of a binary solution can therefore be written in terms
of the chemical potentials of A and B atoms in solution:
G ¼ X
A
m
A
þX
B
m
B
(2:63)
Comparing with the equation for an ideal solution,
G
ideal
¼ X
A
G
A
þX
B
G
B
þRT X
A
ln X
A
þX
B
ln X
B
ð Þ (2:64)
it can be seen that
m
A
¼ G
A
þRT ln X
A
(2:65)
m
B
¼ G
B
þRT ln X
B
(2:66)
Figure 2.3 illustrates the determination of the chemical potential of elements A and B in an ideal
solution containing A and B atoms from the Gibbs free energy versus composition curve for the
solution phase.
The condition of ideal solution can be approached in some systems, very often this is not the
case. On mixing, the behavior of atoms of each individual species in solution changes from that in
the original pure material of that species. In some cases, a given species may behave as if it is
present in a higher concentration than is the case. Thus, the atomic species has a relatively higher or
lower activity due to nonideal behavior in solution. This is analogous to a situation that can be seen
in daily life. Association with certain individuals enhances our productivity and it may not be the
case with others. Thus, in nonideal solutions, the distribution of atoms in the lattice will not be
random. This is because of the preference of atoms to have certain species as their neighbor. When
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76 Handbook of Thermal Process Modeling of Steels
such preferences are relatively weak, that is, (DH
mix
) has a small positive or negative value, the
solution may be assumed to have a random solute distribution and DS
mix
%(DS
mix
)
random
. This
model of solid solution is referred to as a quasichemical model and such solutions are referred to as
regular solutions.
In a binary regular solution,
DG
mix,ideal
¼ VX
A
X
B
þRT X
A
ln X
A
þX
B
ln X
B
ð Þ (2:67)
where
V¼X
A
X
B
Z«, z is the number of nearest neighbors
« ¼1=2 («
AB
–(«
AA
þ«
BB
)=2)
«
AB
, «
AA,
and «
BB
are AB, AA, and BB bond energies, respectively
Thus for a regular solution,
G ¼ X
A
G
A
þX
B
G
B
þVX
A
X
B
þRT X
A
ln X
A
þX
B
ln X
B
ð Þ (2:68)
It may be shown that
G ¼ X
A
G
A
þVX
A
X
B
þRT ln X
A
ð Þ þX
B
G
A
þVX
A
X
B
þRT ln X
B
ð Þ
¼ X
A
m
A
þX
B
m
B
(2:69)
where
m
A
¼ G
A
þVX
A
X
B
þRT ln X
A
m
B
¼ G
A
þVX
A
X
B
þRT ln X
B
m
A
and m
B
could be written in a form similar to that in an ideal solution, by defining a new
parameter referred to as the chemical activity of species i, a
i
.
m
A
¼ G
A
þVX
A
X
B
þRT ln X
A
¼ G
A
þRT ln a
A
(2:70)
m
B
¼ G
B
þVX
A
X
B
þRT ln X
B
¼ G
B
þRT ln a
B
(2:71)
I
n
c
r
e
s
i
n
g
l
y

n
e
g
a
t
i
v
e

R
T

I
n

X
A

R
T

I
n

X
B
0 1
X
B
0
G
A
G
B
ΔG
mix
m
A
m
B
FIGURE 2.3 Determining the chemical potential of the various species in a solution phase from the free
energy curve for that phase.
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Thermodynamics of Thermal Processing 77
Figure 2.4 illustrates the determination of chemical potential of elements A and B in a nonideal
solution containing A and B atoms from the Gibbs free energy versus composition curve for the
solution phase.
The variation of activity with concentration will follow the same trend as that of chemical
potential. Activity values usually will vary from zero to one if the pure species in its standard state is
taken to be the reference. However, in slag-metal reactions or metal refining operations, it is often
convenient to use a dilute solution as a reference state when considering activities of a minor or
solute species. In such cases, the activity values can take values from zero to well over one.
The ratio a
i
=X
i
is referred to as the activity coefficient of species i, g
i
. As can be seen in the
following equations, it is a measure of the nonideal behavior in solution.
ln
a
A
X
A

¼
V
RT
1 ÀX
A
ð Þ
2
(2:72)
ln
a
B
X
B

¼
V
RT
1 ÀX
B
ð Þ
2
(2:73)
For a dilute solution of B in A, with X
B
! 0,
g
A
¼
a
A
X
A
¼ 1 Rault’s law (2:74)
g
B
¼
a
B
X
B
¼ constant Henry’s law (2:75)
When preferences for certain species are strong, that is, (DH
mix
) has a large positive or negative
value, the solution will not be anywhere near random, and a statistical approach is needed to
determine the entropy and enthalpy of mixing, which is beyond the scope of this chapter.
Another important equation that is very valuable in experimental work is the Gibbs–Duhem
equation. Consider an extensive thermodynamic property G
0
of a solution, which is a function of
T, P, and the number of moles of components n
1
, n
2
, n
3
,. . . . At constant T and P,
I
n
c
r
e
a
s
i
n
g
l
y

n
e
g
a
t
i
v
e
0
G
A
ΔG
mix
X
B
G
B
m
A
m
B
0 1

R
T

I
n

a
A

R
T

I
n

a
B
FIGURE 2.4 Determining the chemical potential and activity of the various species in a nonideal solution
phase from the free energy curve for that phase.
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78 Handbook of Thermal Process Modeling of Steels
dG
0
¼
X
i
n
i
(VdP ÀSdT) þ
X
i
m
i
dn
i
¼
X
i
m
i
dn
i
(2:76)
G
0
¼
X
i
m
i
n
i
(2:77)
dG
0
¼
X
i
m
i
dn
i
þ
X
i
n
i
dm
i
(2:78)
X
i
n
i
dm
i
¼ 0 (2:79)
This equation is referred to as Gibbs–Duhem equation. The interdependence of chemical potentials
of various species in solution allows the determination of the chemical potential of one species if the
chemical potentials of other species are known. Using the relationship between chemical potential
and activity, this equation can be written in terms of chemical activity as given below.
X
i
n
i
d( ln a
i
) ¼ 0 (2:80)
2.11 GIBBS FREE ENERGY CURVES AND PHASE DIAGRAMS
The stability of a given phase depends on the Gibbs free energy value relative to other possible
phases in a system under a given set of conditions. In order to determine the phases that will be
stable for a given composition of the system at a given temperature and pressure condition, free
energy curves of all possible phases are drawn across the composition range. Figure 2.5 shows a plot
of free energy versus composition for two possible phases, solid and liquid, at a given temperature
and pressure. If the curve for one of the phases is below that of the other for all compositions, the
curves will not intersect and this phase would be stable at all compositions. If the curves intersect as
is the case shown in Figure 2.5, one can draw a common tangent line to the two curves. Outside of
0 1 X
B
G
Liquid
G
Solid
b
d
I
n
c
r
e
a
s
i
n
g
l
y

n
e
g
a
t
i
v
e
0
c
a
P
Q
FIGURE 2.5 Determining the phases present at a given temperature, pressure, and composition using the
plots of free energy versus composition of various possible phases in a material system.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C002 Final Proof page 79 1.11.2008 2:41am Compositor Name: JGanesan
Thermodynamics of Thermal Processing 79
the common tangent points, the solid or the liquid phase has the lower G value and will be stable.
However, between the common tangent points, a mixture of the two phases has lower Gibbs free
energy than either of the phases. Therefore, the two phases coexist and the composition of each
phase would correspond to the two common tangent points. By drawing such diagrams over a range
of T and P, the regions of stability of various possible phases can be determined. The same approach
could be used for determining ternary and other multicomponent diagrams.
As the phase diagrams are obtained from free energy curves of phases, thermodynamic
information could be obtained from the phase diagrams.
2.12 GIBBS PHASE RULE
If all the phases, P present in a system are in equilibrium, then the chemical potential of each species
must be the same in all the phases.
m
a
A
¼ m
b
A
¼ m
g
A
¼ Á Á Á !(P À1) independent equations in this line
m
a
B
¼ m
b
B
¼ m
g
B
¼ Á Á Á
. . .
. . .
m
a
N
¼ m
b
N
¼ m
g
N
¼ Á Á Á
C lines: There are C components and therefore C lines. In each line, there are (PÀ1) equations as
there are P phases. Therefore, there are C (PÀ1) equations.
Number of variables ¼(CÀ1) components ÂP phases þNumber of intensive variables f.
If the intensive variables considered are only T and P, then f¼2.
If the intensive variable considered is only T and P is already selected and constant, then f¼1.
The difference between the number of variables and the available independent equation is the degree
of freedom. This refers to a number of variables that can be independently specified.
Unknowns No: of equations Degrees of freedom
# # #
(C À1)P þf ¼ (P À1)C þ F
CP ÀP þf ¼ PC ÀC þF
P þF ¼ C þf
(2:81)
2.13 KINETIC THEORY
Kinetic theory considers the movements of individual particles in a system and predicts the
properties by applying the laws of classical mechanics to their motion. It assumes that the system
is made up of a large number of molecules uniformly distributed within the walls of the system.
Average separation between molecules is large compared to the molecular dimension. Motions of
molecules are random and involve elastic collisions with other molecules and the walls of the
system or container. No other interaction exists between the molecules. Thus, the kinetic theory is
more appropriate for gases at low pressure, but is often used in the consideration of other systems. It
provides an insight into concepts such as pressure, temperature, internal energy, and specific heat.
The collision of molecules with the surface of the walls leads to a change in the momentum. The
change in momentum, dp, produced by all the molecules colliding on the surface of the container is
given by
Gur/Handbook of Thermal Process Modeling of Steels 190X_C002 Final Proof page 80 1.11.2008 2:41am Compositor Name: JGanesan
80 Handbook of Thermal Process Modeling of Steels
dp ¼
1
3
nmv
2
dAdt (2:82)
where
n is the mean number of molecules per unit volume
m is the mass of the molecule
v is the mean velocity normal to the surface
The mean velocity v is estimated from Maxwell’s velocity distribution function. The average force
unit area acting on the surface, that is, pressure, is then given by
P ¼
dp
dAÁ dt

¼
1
3
nmv
2
(2:83)
P ¼
2
3
1
2
nmv
2

¼
2
3
1
2
N
V
mv
2

¼
2
3
1
2
Nmv
2

1
V

(2:84)
where
N is the number of molecules in the system
V is the volume
Thus,
PV ¼
2
3
1
2
Nmv
2

(2:85)
Comparing with the ideal gas law, PV¼NkT,
NkT ¼
1
3
Nmv
2
À Á
(2:86)
3
2
kT ¼
1
2
mv
2
À Á
(2:87)
The temperature is thus shown to be proportional to the average kinetic energy of molecules. This
average kinetic energy of molecules can be equally partitioned between motions associated with the
three components of velocity. The mean velocity can be expressed in terms of its components in
the x, y, and z directions as
v
2
¼ v
2
x
þv
2
y
þv
2
z
(2:88)
As the motions of molecules are random, the components in the three directions are equal.
Thus,
1
2

mv
2
x
¼
1
6
mv
2
À Á
¼
1
2
kT (2:89)
Each component of velocity represents a degree of freedom, and thus each degree of freedom is
associated with average energy of 1=2kT. While this result was derived for the case of ideal gas, the
result more generally applies to all solids, liquids, and gases. Kinetic theory can be used to predict
the various transport properties such as diffusivity, viscosity, and conductivity. However due to the
limited scope of this chapter, they are not considered here.
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Thermodynamics of Thermal Processing 81
2.14 STATISTICAL THERMODYNAMICS
A thermodynamic system is made up of an assembly of particles that may be atoms, molecules, or
microconstituents. Statistical thermodynamics deals with the prediction and interpretation of macro-
scopic properties in terms of the properties of atoms, molecules, or microconstituents in the system.
Unlike kinetic theory, it however ignores detailed considerations of particles and applies statistical
considerations to a collection of particles to find the most probable distribution of a large number of
particles among the very different energy states of the system.
A thermodynamic system consists of submicroscopic particles in enormous numbers. These
particles have an associated and constantly changing distribution of their individual properties such
as kinetic energies, velocities, and spatial positions. Central to statistical thermodynamics is the
prediction of the most probable distribution of these particles among the various energy states and
the prediction of properties based on these predictions.
Definitions of a few important concepts are first needed. The first term to be defined is assembly.
Assembly is a term used to refer to a number N of identical entities. The macrostate of a system is
characterized by a defined set of occupation numbers N
1
, N
2
, N
3
, . . . , N
i
associated with energy
levels «
1
, «
2
, «
3
, . . . , «
i
, that is, N
1
particles occupy energy level «
1
, N
2
particles occupy energy level
«
2
, and so on. Configuration and distribution are other alternate terms used for the macrostate. Each
macrostate is associated with a specific total energy for the system.
In each energy level, there could be one or more energy states, that is, the energy level is
degenerate. Microstate specifies the number of particles in each of the energy states of the system.
For each macrostate, there can be a large number of different microstates, and the number of
microstates that lead to the same macrostate is referred to as the thermodynamic probability of that
macrostate and can vary from zero to infinity. True probability is a normalized value of thermo-
dynamic probability, is normalized with the total number of all possible microstates for the system.
Its value can vary from zero to one.
When the particles of the system occupy the set of energy levels «
1
, «
2
, «
3
, . . . , «
I
, . . . , with
degeneracies g
1
, g
2
, g
3
, . . . , g
i
and occupation numbers N
1
, N
1
, N
3
, . . . , N
i
, . . . the number of ways
the particles can be distributed between the various energy states, that is, the number of microstates
for this macrostate, depends on the nature of statistics and the constraints on the system. Three
common statistics of interest in a thermodynamic system are
1. Maxwell–Boltzmann (MB) statistics: Particles are distinguishable, and there is no restric-
tion on the number of particles in any given energy state.
The number of microstates in a distribution or macrostate D
V
MB
D
¼
N!
N
1
!N
2
! . . . N
i
! . . .

g
N
1
g
N
2
. . . g
N
i
. . . :
À Á
(2:90)
2. Fermi–Dirac (FD) statistics: Particles are indistinguishable and obey the Pauli exclusion
principle, that is, no more than one particle can occupy any given energy state.
The number of microstates in a distribution or macrostate D
V
FD
D
¼
g
1
!
g
1
ÀN
1
! ð ÞN
1
!

g
2
!
g
2
ÀN
2
! ð ÞN
2
!

Á Á Á ¼ P
i
g
i
!
g
i
ÀN
i
! ð ÞN
i
!

(2:91)
3. Bose–Einstein (BE) statistics: Particles are indistinguishable, and there are no restrictions.
The number of microstates in a distribution or macrostate D
V
BE
D
¼
g
1
þN
1
À1 ð Þ!
g
1
À1 ð Þ!N
1
!

g
2
þN
2
À1 ð Þ!
g
2
À1 ð Þ!N
2
!

Á Á Á ¼ P
i
g
i
þN
i
À1 ð Þ!
g
i
À1 ð Þ!N
i
!

(2:92)
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82 Handbook of Thermal Process Modeling of Steels
Particles obeying MB statistics subject to the constraints of constant N, U, and V could now be
considered. To find the most probable distribution, the N
i
values corresponding to this most
probable distribution are obtained through the maximization of V
D
. If V
D
is a maximum, then
infinitesimal changes in N
i
values will not change the value of V
D
. Thus,
X
i
@ ln V
D
@N
i

@N
i
¼ 0 (2:93)
with the constraints
X
n
j¼1
N
j
¼ N (2:94)
X
n
j¼1
N
j
«
j
¼ U (2:95)
where
N
j
is the number of particles at the energy level «
j
N is the total number of particles
U is the internal energy of the system
With these constraints, not all variables are independent. The Lagrangian multiplier method can be
used to solve this problem. Multiplying Equation 2.94 by a and Equation 2.95 by b, and subtracting
them from the equation above, gives
X
i
@ ln V
D
@N
i
Àa Àb«
i

@N
i
¼ 0 (2:96)
For each value of i, the bracketed term is zero.
@ ln V
D
@N
i
Àa Àb«
i
¼ 0 for all values of i (2:97)
For the MB distribution,
V
MB
D
¼
N!
N
1
!N
2
! . . . N
i
! . . .

g
N
1
g
N
2
. . . g
N
i
. . . :
À Á
ln V
MB
D
¼ N
1
þN
2
þÁ Á Á N
i
þÁ Á Á ð Þ ln N
1
þN
2
þÁ Á Á N
i
þÁ Á Á ð Þ
þ N
1
ln g
1
þN
2
ln g
2
þÁ Á Á N
i
ln g
i
þÁ Á Á ð Þ
À N
1
ln N
1
þN
2
ln N
2
þÁ Á Á N
i
ln N
i
þÁ Á Á ð Þ (2:98)
@ ln V
MB
D
@N
i
¼ ln N þ(N=N) þln g
i
Àln N
i
À N
i
=N
i
ð Þ
¼ ln Ng
i
=N
i
ð Þ ¼ a þb«
i
(2:99)
N
i
N

¼ g
i
e
Àa
e
Àb«
i
(2:100)
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Thermodynamics of Thermal Processing 83
X
i
N
i
=N ð Þ ¼ 1 ¼ e
Àa
X
g
i
e
Àb«
i
(2:101)
N
i
N

¼
g
i
e
Àb«
i
P
g
i
e
Àb«
i
¼
g
i
e
Àb«
i
Z
(2:102)
The denominator S
i
g
i
e
Àb«i
is called the partition function, Z. This important parameter depends on
temperature and on parameters that determine the energy levels and quantum states. From the
partition function Z, all the thermodynamic properties can be derived. The parameter b is equal to
(1=kT). Occupation numbers are fully determined by the temperature and volume. The set of
occupation numbers that maximize thermodynamic probability define the equilibrium state.
The internal energy is given by
U ¼
X
n
j¼1
N
j
«
j
¼ N
P
i
g
i
«
i
e
Àb«
i
P
g
i
e
Àb«
i
¼ N
P
i
g
i
«
i
e
Àb«
i
Z
(2:103)
U ¼ ÀN
@ ln Z
@b

V
¼
N
Z
kT
2
À Á
@ ln Z
@T

V
(2:104)
To have constant «
i
, it is required that the system has a constant volume. The system under
consideration has constant N, U, and V, and is an isolated system. For the constraints of constant
N, U, and V, the system approaches the macrostate, for which the number of microstates tends to be
maximum. Due to the large number of particles in the system, the number of microstates in the most
probable state is significantly larger than the contribution from all other distributions. Thus, it is the
only term that makes the most dominant contribution to the total number of all possible microstates
for the system. As mentioned earlier in the discussion of classical thermodynamics, entropy tends
toward a maximum value as the system approaches equilibrium. This suggests the connection
between entropy and the number of microstates corresponding to the most probable state. It can be
shown from the expression for V
MB
D
that
ln V
MB
D
¼ n ln Z þ
U
kT
(2:105)
For constant V, the change in internal energy du ¼heat input dq
@ ln V
MB
D
¼
@U
@T
¼
@Q
kT
¼
TdS
kT
¼
dS
k
(2:106)
dS ¼ k@ ln V
MB
D
(2:107)
S ¼ k ln V (2:108)
This equation provides the link between entropy and the number of microstates for the system.
Expressions for other thermodynamic functions in terms of Z are summarized below.
Helmholtz free energy, A ¼ U ÀTS ¼ ÀNkT(ln Z Àln N þ1) (2:109)
Gibbs free energy, G ¼ H ÀTS ¼ ÀNkT(ln Z Àln N) (2:110)
Enthalpy, H ¼ NkT 1 þT
@ ln Z
@T

V

(2:111)
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84 Handbook of Thermal Process Modeling of Steels
Chemical potential, m ¼ ÀkT( ln Z Àln N) ¼ kT ln
N
Z

(2:112)
Pressure, P ¼ NkT
@ ln Z
@V

T
(2:113)
The expression N
i
=N ð Þ ¼
g
i
e
Àb«
i
Sg
i
e
Àb«
i
¼
g
i
e
Àb«
i
Z
can now be rewritten in terms of the chemical
potential,
N
i
=g
i
ð Þ ¼
Ne
Àb«
i
Z
¼ e
N
Z
e
À
«
i
kT
¼ e
mÀ«
i
kT
¼
1
e
«
i
Àm ð Þ=kT
(2:114)
For the case of FD statistics,
N
i
=g
i
ð Þ ¼
1
e
«
i
Àm=kT ð Þ
þ1
(2:115)
For the case of BE statistics,
N
i
=g
i
ð Þ ¼
1
e
«
i
Àm=kT ð Þ
À1
(2:116)
As the molecular energy can be separated into translation, rotational, vibrational, electronic, nuclear,
and other components, probability functions and partition functions can be evaluated for each of the
components. Their contribution to the total function is obtained by multiplying the individual
functions obtained. The discussions so far dealt with statistical thermodynamics applied to systems
at equilibrium. Statistical mechanics can also deal with systems not at equilibrium as they change
from a given equilibrium condition to another. This involves incorporation of both kinetic theory
and statistical mechanics. Due to the limitation in the scope of this chapter, statistical mechanics
could not be presented here, and the reader should refer to advanced texts in statistical thermo-
dynamics, some of which are listed in the bibliography section.
2.15 APPLICATIONS OF THERMODYNAMICS IN THERMAL PROCESSING
Thermal processing involves processes controlled by thermal activation. These processes include
nucleation and growth of product phases, interfacial=grain boundary migration, homogenization,
diffusion in lattice and along dislocations, recovery, recrystallization, grain growth, and others.
These processes involve at the fundamental level random migration of atoms and barriers for such
movements. When you examine a material system, the atoms in the system being a solid, liquid, or
gas have an average energy of kT for each mode of vibration. The actual energy possessed by the
atom at a given instant can be any one of the possible energy states for the system. The probability
that the atom has an energy corresponding to a particular energy level is the probability of
occupancy (N
i
=N) corresponding to the most probable state of the system. Thus, when there is a
barrier the atom must overcome during a process, the atom always has a definite probability of
having energy greater than the barrier height, even though the average energy may be significantly
less than the barrier height.
Another common example of the use of statistical thermodynamics is the determination of
solute distribution between lattice, defects sites at the grain interior, grain boundaries, and surfaces.
When solutes are added to a solid, there is a difference in energy in the solute atom that occupies a
site in the grain interior as opposed to a location on the surface or a grain boundary. The distribution
of solute atoms between the grain interior and grain boundaries can be evaluated by assigning
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Thermodynamics of Thermal Processing 85
appropriate values for the energy levels corresponding to these sites. Theoretical estimation of heat
capacity is also made possible by statistical thermodynamics.
Application of thermodynamics to the diffusion process is important with regard to thermal
processing. A brief description of how thermodynamic concepts are used in obtaining a generalized
expression for diffusion flux is given here.
When an electrical potential (voltage) gradient is present in a conductor, electrons in the
conductor are subjected to an electrical force qE, where q is the electrical charge on the electrons
and E is the electrical field given by (ÀdV=dx), and accelerated up the voltage gradient.
These accelerated electrons are also subjected to scattering by the various scattering centers
(Figure 2.6), resulting in a steady-state drift velocity. This drift (or effective) velocity is proportional
to the field. The proportionality constant is referred to as mobility, M
e
, and this is a measure of the
resistance to the electron motion in the material.
Drift velocity of the electron ¼ M
e
(ÀdE
P
=dx) (2:117)
where E
P
is the potential energy of the electron.
As in the case of electron motion in a conductor, the diffusional flux of atoms in a solid can also
be expressed in terms of drift velocity n
B
superposed on the random jumping motion of each atom.
The drift velocity n
B
is proportional to the negative value of the chemical potential gradient driving
the diffusion process.
n
B
¼ ÀM
B
@m
B
@x
(2:118)
where M
B
is the proportionality constant and is defined as the mobility of B atoms in the solid. If C
B
is the concentration of B atoms, the flux of B atoms can be expressed as
J
B
¼ n
B
C
B
¼ ÀM
B
C
B
@ m
B
@ x
(2:119)
As shown earlier, the chemical potential of species B, m
B
, is given by
m
B
¼ G
B
þRT ln (a
B
) ¼ G
B
þRT ln (g
B
Á X
B
) (2:120)
x

v
1
e
+
v
2
FIGURE 2.6 Illustration of the motion of electrons along a potential gradient in a conductor.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C002 Final Proof page 86 1.11.2008 2:41am Compositor Name: JGanesan
86 Handbook of Thermal Process Modeling of Steels
Substitution of the derivative of m
B
in the expression for diffusional flux leads to
J
B
¼ ÀM
B
RT 1 þ
d ln g
B
d ln X
B
!
@C
B
@x
(2:121)
Comparing this with the expression for Fick’s first law of diffusion for a condition where the
chemical potential gradient in the system depends only on the variation in concentration, it can be
seen that
D
B
¼ M
B
RT 1 þ
d ln g
B
d ln X
B
!
¼ M
B
RTF (2:122)
where F is thermodynamic factor.
For an ideal solution
d ln g
B
d ln X
B
!
¼ 0, and F ¼ 1: (2:123)
The diffusion coefficient D
B
simplifies to
D
B
¼ M
B
RT
In a more generalized form, the chemical potential can be written as
m
B
¼ G
B
þRT ln (g
B
Á X
B
) þS
i
E
i
(2:124)
where E
i
refers to various potential fields mainly relevant to the problem under consideration. A
generalized expression for diffusional flux in an ideal solid solution phase, which is influenced by
the presence of various potential fields such as electric (E
e
), magnetic (E
m
), thermal (E
th
), or strain
(E
s
), can be written as
J
B
¼ ÀD
B
@C
B
@x
ÀM
B
C
B
@E
e
@x
ÀM
B
C
B
@E
s
@x
ÀM
B
C
B
@E
m
@x
Á Á Á
¼ ÀD
B
@C
B
@x
À
D
B
C
B
RTF
@E
e
@x
À
D
B
C
B
RTF
@E
s
@x
À
D
B
C
B
RTF
@E
m
@x
Á Á Á (2:125)
These are very relevant as the processing and use of materials often involve electrical, magnetic, and
elastic strain gradients besides the thermal gradient.
BIBLIOGRAPHY
C.H.P. Lupis, Chemical Thermodynamics of Materials, North Holland=Elsevier Science Publishing, New York,
1983.
D.R. Gaskell, Introduction to Thermodynamics of Materials, 4th ed., Taylor & Francis, New York, 2003.
O.F. Devereux, Topics in Thermodynamics of Materials, Wiley, Hoboken, NJ, 1983.
A. Prince, Alloy Phase Equilibria, Elsevier, New York, 1966.
B. Linder, Thermodynamics and Introductory Statistical Thermodynamics, Wiley-Interscience, Wiley,
Hoboken, NJ, 2004.
A. Carter, Classical and Statistical Thermodynamics, Prentice-Hall, Upper Saddle River, NJ, 2001.
B.S. Bokstein, M.I. Mendelev, and D.J. Srolowitz, Thermodynamics and Kinetics in Materials Science, Oxford
University Press, Oxford, England, 2005.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C002 Final Proof page 87 1.11.2008 2:41am Compositor Name: JGanesan
Thermodynamics of Thermal Processing 87
R.E. Sonntag and G.J. Van Wylen, Fundamentals of Statistical Thermodynamics, Robert E. Kreiger, Malabar,
FL, 1985 and Wiley, Hoboken, NJ, 1966.
E.S. Machlin, An Introduction to Aspects of Thermodynamics and Kinetics Relevant to Materials Science,
Eugene S. Machlin, New York, 1991.
D.A. Porter and K.E. Easterling, Phase Transformations in Metals and Alloys, 2nd ed., Chapman & Hall,
New York, 1992.
N.M. Laurendeau, Statistical Thermodynamics: Fundamentals and Applications, Cambridge University Press,
Cambridge, England, 2005.
C.L. Tien and J.H. Lienhard, Statistical Thermodynamics: Fundamentals and Applications, Hemisphere
Publishing, New York, 1979.
SOME OF THE SOURCES FOR THERMODYNAMIC DATA
L.B. Pankratz, Thermodynamic Properties of Elements and Oxides, U.S. Geological Survey Bulletin 672,
Bureau of Mines, U.S. Department of the Interior, 1982.
L.B. Pankratz, J.M. Stuve, and N.A. Gokcen, Thermodynamic Data for Mineral Technology, U.S. Geological
Survey Bulletin 677, Bureau of Mines, U.S. Department of the Interior, 1984.
L.B. Pankratz, Thermodynamic Properties of Halides, U.S. Geological Survey Bulletin 674, Bureau of Mines,
U.S. Department of the Interior, 1984.
R. Hultgren, P.D. Desai, D.T. Hawkins, M. Gleiser, K.E. Kelley, and D.D. Wagman, Selected Values of the
Thermodynamic Properties of Elements, ASM International, 1973.
R. Hultgren, P.D. Desai, D.T. Hawkins, M. Gleiser, K.E. Kelley, and D.D. Wagman, Selected Values of the
Thermodynamic Properties of Binary Alloys, ASM International, 1973.
H.-G. Lee, Chemical Thermodynamics for Metals and Materials, Imperial College Press, London, 1999.
Outokumpu HSC Chemistry for Windows software Version 5.0, Outokumpu Research Oy, Pori, Finland, 2002.
GTT Chemsage Software, GTT Technologies, Herzogenrath, Germany, 1994.
JANAF Thermochemical Tables, 2nd ed., NSRDS-NBS 37, U.S. Department of Commerce, Washington, DC,
1971.
JANAF Thermochemical Tables, 3rd ed., NSRDS-NBS 37, U.S. Department of Commerce, Washington, DC,
1985.
I. Barin and O. Knacke, Thermodynamic Properties of Inorganic Substances, Springer-Verlag, Berlin, 1972.
CRC Handbook of Chemistry and Physics, CRC Press, Boca Raton, FL, all editions.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C002 Final Proof page 88 1.11.2008 2:41am Compositor Name: JGanesan
88 Handbook of Thermal Process Modeling of Steels
3
Physical Metallurgy
of Thermal Processing
Wei Shi
CONTENTS
3.1 Defects in Crystal Structure................................................................................................. 90
3.1.1 Point Defects ............................................................................................................. 90
3.1.2 Dislocations............................................................................................................... 91
3.1.3 Surface Defects ......................................................................................................... 93
3.2 Recovery, Recrystallization, and Grain Growth.................................................................. 94
3.2.1 Annealing of Cold-Worked Steels ............................................................................ 95
3.2.2 Dynamic Recovery and Recrystallization during Hot Working............................... 95
3.2.3 Recovery ................................................................................................................... 96
3.2.4 Kinetics of Recrystallization..................................................................................... 97
3.2.5 Dynamic Recovery and Recrystallization................................................................. 97
3.2.6 Grain Growth ............................................................................................................ 98
3.3 Fundamentals of Solidification ............................................................................................ 99
3.3.1 Nucleation ................................................................................................................. 99
3.3.1.1 Homogenous Nucleation ............................................................................. 99
3.3.1.2 Heterogeneous Nucleation......................................................................... 101
3.3.2 Crystal Growth........................................................................................................ 102
3.4 Diffusion ............................................................................................................................ 103
3.4.1 Mechanism for Diffusion........................................................................................ 103
3.4.2 Activation Energy for Diffusion ............................................................................. 103
3.4.3 Rate of Diffusion..................................................................................................... 104
3.4.4 Factors Affecting Diffusion .................................................................................... 105
3.5 Fundamentals of Solid-State Phase Transformation.......................................................... 105
3.5.1 Phase Transformation.............................................................................................. 105
3.5.2 Phase Rule............................................................................................................... 106
3.5.3 Phase Diagram ........................................................................................................ 106
3.5.4 Nucleation in Solid-State Phase Transformation.................................................... 106
3.5.5 Growth of New Phase............................................................................................. 107
3.5.6 Kinetics of Solid-State Phase Transformation........................................................ 108
3.6 Solid-State Phase Transformation in Undercooled Austenite ........................................... 108
3.6.1 Pearlite Transformation........................................................................................... 108
3.6.1.1 Mechanism of Phase Nucleation and Growth........................................... 109
3.6.1.2 Kinetics of Pearlite Transformation .......................................................... 109
3.6.2 Bainitic Transformation .......................................................................................... 110
3.6.2.1 Mechanism of Bainitic Transformation .................................................... 110
3.6.2.2 Kinetics of Bainitic Transformation.......................................................... 112
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89
3.6.3 Martensitic Transformation..................................................................................... 113
3.6.3.1 Mechanism of Martensitic Transformation............................................... 113
3.6.3.2 Kinetics of Martensitic Transformation .................................................... 113
3.6.3.3 Tempering.................................................................................................. 114
3.7 Formation of Austenite ...................................................................................................... 114
3.8 Precipitation Strengthening................................................................................................ 116
3.9 Melting............................................................................................................................... 118
References ..................................................................................................................................... 119
Further Reading ............................................................................................................................ 119
By controlling the atomic arrangement and the microstructure, some control over all of the
physical properties of a metal, particularly mechanical properties, may be exercised. In order to
understand how the thermal processes control the atomic arrangement and microstructure, the
theoretical base of physical metallurgy is of high importance. Within the frame of thermal
processing of steels, this chapter covers kinetics of melting, solidification, phase transformation
on heating=cooling, nucleation, diffusion, grain growth, precipitation, vacancy, dislocation, recov-
ery, and recrystallization.
3.1 DEFECTS IN CRYSTAL STRUCTURE
It is hard to obtain perfect metals in industries, and there are always some defects in the crystal
arrangement of atoms in engineering steels. Defects can be introduced sometimes by solidification
or thermal processing. The defects often affect the properties of steels and are useful in industrial
applications. However, there are also some applications where minimization of a particular type of
defect is necessary. Three basic types of defects are discussed in this section: point defects, line
defects, and surface defects.
3.1.1 POINT DEFECTS
Point defects are localized disruptions in perfect atomic arrangements in a crystal structure. A point
defect typically involves one atom, or a pair of atoms. Point defects may be introduced by the
movement of atoms when they gain energy during thermal processes. Although a point defect
occurs at one or two sites, it affects surrounding atoms over quite a large distance in the crystalline
material.
As illustrated in Figure 3.1, there are different types of point defects. Atoms or ions at normal
lattice sites are not still; they vibrate around the normal lattice sites. If the movement caused by
vibration is large enough, an atom can leave its normal location. A vacancy is produced when an
atom misses from its normal site in a crystal structure. Crystalline materials have vacancy defects;
when vacancies are present, the entropy of the material increases.
An interstitial defect is formed if an extra atom situates at a normally unoccupied position in the
crystal structure. Although interstitial atoms are much smaller than the atoms located at the lattice
points, they are still larger than the spaces of interstitial sites that they occupy; the surrounding
crystal region is compressed and distorted.
A substitutional defect is formed when one atom located at a normal lattice site is replaced by a
different type of atom. Substitutional atoms have a different size from the original atoms,
so substitutional defects affect the surrounding interatomic spacing and create distortion in the
crystal structure.
When an atom leaves its original lattice site and moves into an interstitial site, then a vacancy-
interstitial pair is formed. When an atom moves to surfaces of crystalline materials or the normal
lattice sites, it leaves a vacancy inside crystalline materials.
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90 Handbook of Thermal Process Modeling of Steels
The concentration of vacancies increases as the temperature increases, and under thermal
equilibrium it follows the Arrhenius equation [1]:
n
v
¼ n exp À
Q
v
RT
_ _
(3:1)
where
n
v
is the number of vacancies per cubic centimeter
R is the gas constant
T is the temperature in Kelvin
n is the number of atoms per cubic centimeter
Q
v
is the energy required to produce 1 mol of vacancies
It should be noted that the concentration of vacancies is more than that of the equilibrium state
under some conditions. When crystal materials are rapidly cooled to low temperatures, the concen-
tration of point defects is much higher than that formed in the equilibrium state.
3.1.2 DISLOCATIONS
Dislocations are line defects in crystalline materials that are formed during either solidification or
plastic deformation. There are three types of dislocations discussed in this section: the edge
dislocation, screw dislocation, and the mixed dislocation.
It is assumed that there is a simple crystalline cubic, and an extra plane of atoms is inserted into
the top half of the cubic, as illustrated. There is a mismatch of the atom arrangement at the bottom
edge of the inserted plane, so the mismatch is called the edge dislocation. The intersection line
between the extra plane and the sliding plane is called the edge dislocation line. The schematic
diagram of an edge dislocation is shown in Figure 3.2.
(a) (b)
(c) (d)
FIGURE 3.1 Point defects: (a) vacancy, (b) interstitial atom, (c) and (d) substitutional atom.
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Physical Metallurgy of Thermal Processing 91
If a simple cubic is partly sliced, then the cubic is twisted by one atom spacing. There is
a boundary line between the slipped area and the nonslipped area; the atom arrangement around
the boundary line is screwing in the three-dimensional space. This kind of mismatch of atom
arrangement is called the screw dislocation. The schematic diagram is shown in Figure 3.3.
A mixed dislocation has an edge dislocation component and a screw dislocation component.
There is a transition region between them. The schematic diagram of a mixed dislocation is shown
in Figure 3.4.
Dislocation line
b

FIGURE 3.2 Schematic view of edge dislocation. (Adapted from Askelan, D.R. and Phule, P.P., Essentials of
Materials Science and Engineering, Thomson Learning, 2004.)
b

FIGURE 3.3 Schematic view of screw dislocation. (Adapted from Askelan, D.R. and Phule, P.P., Essentials
of Materials Science and Engineering, Thomson Learning, 2004.)
FIGURE 3.4 Schematic view of mixed dislocation.
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92 Handbook of Thermal Process Modeling of Steels
There are many dislocations in steels. Dislocations developed during fatigue in the austenitic
phase of DSS SAF 2507 steel is shown in Figure 3.5. Plastic deformation in metals and alloys is
explained as the result of the glide and climb of dislocations. The dislocation slip process explains
why the strength of metals is much lower than the value calculated from the metallic bonds.
In-situ transmission electron microscope (TEM) deformation experiments of Mo showed the
propagation of edge dislocations at low stress (Figure 3.6).
3.1.3 SURFACE DEFECTS
Surface defects are the boundaries or planes that separate a block of material into different regions
that have the same crystal structure but different orientations. Surface defects are usually regions
with the thickness of several atoms, and the atoms are not properly spaced. There are two classes of
surface defects: material surfaces and internal boundary surfaces (grain boundaries).
Materials end at surfaces, so atoms on the surfaces are partly surrounded by other atoms; the
composition of surfaces is often different from that of the internal part. The microstructure of
engineering steels comprises many grains. A grain is a portion of material within which the
orientation of the atom arrangement is nearly identical. The crystal structure is the same for each
adjoining grain, but the orientation of the atom arrangement is different for each adjoining grain
(Figure 3.7). A grain boundary is the surface that separates different grains.
0.5 μm
FIGURE 3.5 Ladderlike dislocations with austenitic grains. (From Marinelli, M.C., Degallaix, S., and
Alvarez-Armas, I., Mater. Sci. Eng. A, 435–436, 305, 2006.)
Edge
Edge
Screw
t = 0 s t = 3 s
FIGURE 3.6 Propagation of edge dislocations in Mo away froma tangle at lowstress. As the edge dislocations
move, they trail long screw segments behind them. (From Lagow, B.W., et al., Mater. Sci. Eng. A, 309–310,
445, 2001.)
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Physical Metallurgy of Thermal Processing 93
3.2 RECOVERY, RECRYSTALLIZATION, AND GRAIN GROWTH
Grain size is an important property that greatly affects the physical properties of steels. For example, the
yield strength is related to the grain size, as described by the Hall–Petch equation:
s
y
¼ s
0
þKd
À1=2
where
s
y
is the yield strength
d is the average diameter of the grains in millimeters
s
0
and K are the constants for the metal
The proper value of the exponent of d is verified to be À1=2 by Morrison and Miller, which covers a
range of grain sizes from 0.35 to 400 mm [4].
Making the grain size fine is a method to increase the yield strength of steels. The micrographs
of coarse and fine austenite grains in 33NiCrMoV steel are illustrated in Figure 3.8. Among factors
influencing the final grain size of steels after thermal processing, recovery, recrystallization, and
grain growth are important.
Grain
boundary
FIGURE 3.7 Schematic view of grain and grain boundary.
FIGURE 3.8 Coarse and fine austenite grains in 33NiCrMoV steel.
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94 Handbook of Thermal Process Modeling of Steels
3.2.1 ANNEALING OF COLD-WORKED STEELS
Recovery and recrystallization are fundamental issues at all levels of steel metallurgy, from grain
size control to understanding the kinetics of grain boundary motion. While steels are deformed
under cold-working conditions, part of the deformation energy is stored within formed materials as
the increment of the dislocation density. Further evolution of the microstructures occurs during
subsequent annealing process of the cold-formed materials, including recovery, recrystallization,
and growth of grains as illustrated in Figure 3.9.
Dislocations are locally rearranged into lower energy patterns during the annealing process.
There is no translation of large granular boundary, so the shape of grains keeps the same as that of
deformed ones, e.g., the fiber or flatter form is kept.
When heated above a certain temperature, new small grains first nucleate at the cell boundaries
in a heavily deformed area and then grow up until the deformation structures are composed of the
newly generated uniaxial grains without distortion. The final stage is grain growth. New grains
swallow each other under the driving energy provided by boundary energy until stable sizes of
grains are obtained under that condition.
The strength and hardness of materials vary along with the progress of recovery and recrystal-
lization; the internal stresses also change. Reduction in hardness is small during recovery, which is
near 1=5 of the total variance, and the hardness reduces remarkably during recrystallization. The
changing of material strength is almost the same as that of hardness. Almost all macroscopic stresses
are released during recovery, but microscopic stresses are only released by recrystallizing.
3.2.2 DYNAMIC RECOVERY AND RECRYSTALLIZATION DURING HOT WORKING
Hot working is defined as plastic deformation of metallic materials at temperatures above the
recrystallization temperature. The recrystallization temperature is about 0.4T
m
; T
m
represents the
melting temperature. Deformation of steels at high temperatures is much more complicated than
deformation at room temperature. Hot deformation of steels involves work hardening, recovery, and
recrystallization. The flow stress of metals under hot forming strongly depends on the work
hardening, recovery, and recrystallization process as shown in Figure 3.9. Figure 3.10 shows
schematically the change in flow stress during hot working. The flow stress increases as the
deformation increases at the beginning of hot forming, then the curve deviates from the work
hardening curve because of dynamic recovery, and the flow stress finally decreases because of the
dynamic recrystallization. The change in dislocation density during hot forming explains why the
flow stress changes that way.
Recovery and recrystallization processes occurring during annealing are different than those
occuring during hot working while materials are deformed. Recovery and recrystallization during hot
working is called dynamic recovery, and dynamic recrystallization. The reduction of flow stress
during hot working is the evidence that dynamic recrystallization occurs.
(a) (b) (c) (d)
FIGURE 3.9 (a) Work hardening, (b) recovery, (c) recrystallization, and (d) grain growth during annealing.
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Physical Metallurgy of Thermal Processing 95
3.2.3 RECOVERY
At the early stage of annealing of cold formed metals, external thermal energy permits the
dislocations to move and form the boundaries of a polygonized subgrain structure while
the dislocation density stays almost unchanged. This process also removes the residual stresses
formed due to cold working significant [1,5]. The recovering of physical and mechanical properties
varies with the temperature and time. Recovery is a relaxation process with the following charac-
teristics:
1. There is no incubation period
2. Recovery rate is large at the beginning, then it slows down till it is near zero
3. Recovery has a limit value varying with temperature; the higher the temperature, the
greater is the limit value and the shorter is the time needed to reach the limit value
4. The greater the deformation, the greater is the initial recovery rate, and decrease in grain
size helps to accelerate the recovery process
The characteristic of recovery can be expressed as the following equation [5]:
dx
dt
¼ Àcx (3:2)
where
t is the time of heating under constant temperature
x is the fraction of property increase caused by cold work after heating
c is a constant related with material and temperature
The value of constant parameter c can be described with the Arrhenius equation:
c ¼ c
0
exp À
Q
RT
_ _
(3:3)
Flow stress
s
s
e
c
e
max
Work hardening
Work hardening + dynamic recovery
Plastic strain
Work hardening + dynamic recovery +
dynamic recrystallization
FIGURE 3.10 Variation in flow stress due to hot forming. (From Yanagida, A. and Yanagimoto, J., J. Mater.
Process. Technol., 151, 33, 2004.)
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96 Handbook of Thermal Process Modeling of Steels
Mechanisms of recovery are different in different temperature ranges. At low temperatures recovery
is mainly caused by dislocation translation whereas at medium temperatures, it is caused by
dislocation movement and redistribution. Dislocations on the same slip surface attract and then
are eliminated. Recovery at higher temperatures is caused by climbing of edge dislocations which is
activated at about 0.3T
m
.
3.2.4 KINETICS OF RECRYSTALLIZATION
The process of formation of new grains by heat treating cold-worked steels is known as recrystal-
lization. The temperature at which materials are recrystallized is known as the recrystallization
temperature.
Recrystallization is a heterogeneous process and dependent on the deformation state of steels.
The kinetics of recrystallization depends on nucleation rate,
_
N, and growth rate, G. For uniform
nucleation, spherical kernel, constant nucleation rate, and growth, Johnson and Mehl expressed
recrystallized fraction volume for a time period t under constant temperature:
V ¼ 1 Àexp
Àp
_
NG
3
t
4
3
_ _
(3:4)
The nucleation rate decreases when time increases under constant temperature. The kinetics of
recrystallization can be described by Johnson–Mehl–Avrami equation as follows:
V ¼ 1 Àexp (ÀBt
n
) (3:5)
where the constants B and n contain information about the nucleation rate and grain growth.
The kinetics of recrystallization can be measured by the fraction of the microstructure that has
been transformed, and experimental data are converted to a Kolmogorov–Johnson–Mehl–Avrami
(KJMA) plot. For site-saturated nucleation conditions and two-dimensional growth, n ¼2; for
continuous nucleation and three-dimensional growth, n ¼4.
3.2.5 DYNAMIC RECOVERY AND RECRYSTALLIZATION
While strain increases during hot work, the dislocation density also increases. Dislocations begin to
tangle and form a subgrain structure. For metals with high stack fault energy, the glide and climb of
dislocations easily occur, and dislocation density decreases when dislocations encounter and diminish
at new slip planes. When the dislocation density is low in subgrain structures, only dynamic recovery
occurs. When the generation of dislocations is balanced by the diminishing of dislocation, there is
no further strain hardening.
For metals with low stacking fault energy, the glide and climb of dislocations are difficult, so the
decrease in flow stress of metal with recrystallization mainly results from the decrease in dislocation
density due to dynamic recrystallization. The decrease in dislocation density with dynamic recrys-
tallization can be expressed as follows [6]:
r ¼ (1 ÀX
D
)r*j
«
þX
D
r
0
(3:6)
where
r is the average dislocation density in the metal
r*j
«
is the dislocation density of the metal under work hardening and dynamic recovery
r
0
is the dislocation density of dynamic recrystallized grains
X
D
is the volume fraction of dynamically recrystallized grains
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Physical Metallurgy of Thermal Processing 97
X
D
is expressed by Avrami equation [6]:
X
D
¼ 1 Àexp ÀG
D
( « À«
c
)
p
_ ¸
(3:7)
where
G
D
is the rate of dynamic recrystallization
«
c
is the critical strain for the onset of dynamic recrystallization
p is a material constant
Values of «
c
are measured from flow stress curves obtained from hot compression tests.
The grain size distribution at the steady state of hot upsetting of AISI-304L steel specimens is
observed by the technique of electron back scattering diffraction (EBSD). The crystallography maps
show that equiaxed grains are developed in the steady state under uniaxial compression at high
temperatures (Figure 3.11). The results suggest that the deformed grains are replaced by new
equiaxed grains, and dynamic recrystallization is fully carried out.
3.2.6 GRAIN GROWTH
If the temperature of metals is high enough after recrystallization, grains begin to grow via grain
boundary immigration; this phenomenon is called grain growth. Grain growth is driven by the
=100 μm; Map2; Step=2 μm; Grid 50ϫ100
Initial state
T = 1050ЊC and e = 0.001 s
−1
0 45
T = 1100ЊC and e = 0.001 s
−1
T = 950ЊC and e = 0.001s
−1
=100 μm; Grise; Step=2 μm; Grid 50ϫ100
=100 μm; Grise; Step=2 μm; Grid 50ϫ100
=100 μm; Grise; Step=2 μm; Grid 50ϫ100
FIGURE 3.11 Grain boundary and orientation distribution in AISI-304L steel. (From Wahabi, M.E. et al.,
Mater. Sci. Eng. A, 393, 83, 2005.)
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98 Handbook of Thermal Process Modeling of Steels
tendency to decrease the total boundary surface energy by decreasing the grain boundary area. The
kinetics of grain growth is represented by the well-established Beck-type equation [8]:
d
n
Àd
n
0
¼ k(T)t (3:8)
k ¼ k
0
exp À
Q
m
RT
_ _
(3:9)
where
d is the mean grain size achieved at the end of grain growth
T is the temperature at which isothermal annealing is carried out
t is the time duration
n is the grain growth exponent
k
0
is the preexponential coefficient
Q
m
is the activation energy for grain growth
R is the gas constant
Analytical models of grain growth kinetics cannot describe the complex spatial and time-
dependent topology of the grain that evolves during grain growth. Numerical methods have
provided a powerful tool to analyze grain growth in recent years. The numerical models developed
to simulate grain growth include vertex, phase field, Monte Carlo, and cellular automata models [9].
3.3 FUNDAMENTALS OF SOLIDIFICATION
Solidification is considered as one of the most important thermal processing techniques. Besides
being used as a primary processing step to produce steel slabs or ingots, solidification is also applied
to joint techniques such as welding, brazing, and soldering. Most metallic alloys with desired
components are produced by solidification from the liquid phase. The original microstructure
and properties in steel alloys are also determined largely by solidification. The solidification process
of crystalline materials is divided into two stages. First, ultrafine crystallites of a solid phase, known
as the nuclei, are formed in the liquid. In the second stage, the nuclei begin to grow as atoms from
the liquid attached to it until no liquid remains.
3.3.1 NUCLEATION
Nucleation refers to the formation of the first ultrafine crystallites from molten materials. There are
two types of nucleation: homogeneous and heterogeneous nucleation. Because it is very hard to
obtain pure molten metals without any impurity, homogeneous nucleation never occurs in liquid
except in controlled laboratory experiments.
3.3.1.1 Homogenous Nucleation
The free energy difference between the liquid and solid is the driving force for solidification. When
the temperature of metals is below the melting temperature, the free energy of the solid is smaller
than the free energy of the liquid, so there is a thermodynamic tendency for the liquid to transform to
the solid. During the solidification, a liquid–solid interface is created. The surface free energy
associated with this interface is s
sl
. The total change in energy during solidification is DG,
DG ¼
4
3
pr
3
DG
v
þ4pr
2
s
sl
(3:10)
The free energy change per unit volume, DG
v
, is negative because the phase transformation is
thermodynamically feasible. The total free energy change during nucleation is shown in Figure 3.12.
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Physical Metallurgy of Thermal Processing 99
An embryo is a tiny particle of the solid phase that forms from the liquid as atoms cluster. The
embryo is also unstable; i.e., it may either grow into a stable nucleus or redissolve. At the temperature
where the solid and liquid phase are in thermodynamic equilibrium, which is the melting temperature,
the free energy of the solid phase and liquid phase are equal; the total free energy change will be
positive. When the solid mass is with a radius less than the critical radius for nucleation (r*), the
further growth of the solid mass causes the total free energy to increase. Instead of growing, the solid
mass has a tendency to remelt. Embryos are unstable at the freezing temperature.
The formation of embryos is a statistical process. If a solid particle forms with a radius that is
larger than r* by chance, the newsolid is then stable and sustainable since nucleation has occurred and
the solid particle begins to grow. This solid particle is now called nucleus. At the thermodynamic
melting or freezing temperature, the probability of forming stable, sustainable nuclei is extremely
small. Solidification does not begin when the temperature of the liquid decreases to the melting
temperature. If the temperature continues to decrease, the tendency of liquid to transform to solid
increases. When the temperature of the liquid is below the melting temperature, the liquid is
called undercooled. The difference between the melting temperature and the actual undercooled
liquid temperature is undercooling DT.
When melted steels are cooled to temperatures below the equilibrium temperature, there are two
factors that favor nucleation. First, the atoms in the liquid lose their thermal energy, and the
probability of forming clusters of large size embryos increases. Second, the larger different free
energy between solid and liquid phase makes the critical radius of nuclei small. The size of the
critical radius r* is given by the following equation:
r* ¼
2s
sl
T
m
DH
f
DT
(3:11)
F
r
e
e

e
n
e
r
g
y

c
h
a
n
g
e
0
ΔG
s
= (4πr
2
) ⋅
s
sl
r

ΔG= Total free-energy change
ΔG
v
⋅ πr
3
4
3
FIGURE 3.12 The total change in energy of homogeneous nucleation.
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100 Handbook of Thermal Process Modeling of Steels
where
DH
f
is the latent heat of fusion
T
m
is the melting temperature in Kelvin
DT ¼T
m
ÀT is the undercooling when the liquid temperature is T
It is clear that the critical radius of nuclei decreases as the degree of undercooling increases.
When the undercooling is great enough, homogeneous nucleation occurs. The latent heat of fusion
represents the heat given up during the liquid–solid transformation or the heat absorbed during
solid–liquid transformation.
The rate of nucleation, which is the number of nuclei formed per unit time, is a function of
temperature. There is no nucleation at temperatures above the solidification point, so the rate of
nucleation is zero. In homogenous nucleation, the nucleation rate is controlled by the energy needed
for nucleation and the probability of atom diffusion:
N ¼ Aexp À
DG*
kT
_ _
exp À
Q
RT
_ _
(3:12)
DG* ¼
16ps
3
sl
T
2
m
3(DH
f
DT)
2
(3:13)
where
A is a constant
DG* is the energy needed for nucleation
Q is the activation energy for atoms to pass through the liquid–solid boundaries
R is the gas constant
k is the Boltzmann constant
T is the temperature in Kelvin
As the temperature of molten metal decreases below the solidification point, the driving force
for nucleation increases. However, atomic diffusion decreases at the same time. The rate of
nucleation reaches the maximum at some temperature below the transformation temperature.
3.3.1.2 Heterogeneous Nucleation
Impurities suspended in the liquid or contacted on the liquid surface provide a surface on which the
solid can form, as shown in Figure 3.13. The curvature radius of preexisting small solid surfaces is
greater than the critical radius; so much less undercooling is needed to achieve the critical radius.
This kind of nucleation on preexisting surfaces is known as heterogeneous nucleation. The energy
needed in heterogeneous nucleation is smaller than that needed in homogeneous nucleation.
Impurity
Liquid
Solid
q
FIGURE 3.13 Nucleation at surface of impurity.
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Physical Metallurgy of Thermal Processing 101
In heterogeneous nucleation, the rate of nucleation is decided by the concentration of the nucleating
agent introduced.
3.3.2 CRYSTAL GROWTH
Once the solid nuclei form in a liquid, more atoms attach to the solid surface; thus, the crystal
growth begins. The specific heat in the liquid and the latent heat of fusion must be removed during
the solidification process. The growth of the solid nuclei depends on how heat is removed from the
molten metal.
The specific heat in the liquid is removed either by radiation into the surrounding atmosphere or
by conduction into the surrounding solid phase or mold. When the temperature is reduced down to
the solidification temperature, the fusion heat is generated at the liquid-solid interface. The fusion
heat or latent heat must be removed before the solidification is finished. How the fusion heat is
removed at the solidification front decides the crystal growth mechanism and the final structure of
the solidified crystalline materials.
When a well-inoculated molten metal is cooled to the solidification temperature, the solidifica-
tion process begins because of heterogeneous nucleation, so no undercooling is needed. The fusion
heat is conducted from the liquid–solid surface into the solid, the temperature of the liquid ahead of
the solidification front is higher than the melting temperature, and the temperature of the solid is at
or below the melting temperature. Although there are some protuberances at the solidification front,
the solid–liquid surface steadily moves into the liquid as shown in Figure 3.14. This kind of growth
mechanism is called planar growth.
For a liquid that is not inoculated, the nucleation is poor because there is a little heterogeneous
nucleation. When a small solid protuberance forms at the solid–liquid interface under this condition,
the small protuberance continues to grow because the liquid ahead of the solidification front is
undercooled. And the grown solid protuberance is called dendrite. Minor dendritic branches on the
primary dendrite also grow into the liquid. As illustrated in Figure 3.15, the latent heat of fusion is
conducted into the undercooled liquid during the dendrite growth, and the growth of the dendrite
stops when the temperature of the molten metal increases to the solidification temperature. This
crystal growth mechanism is known as dendritic growth.
When dendritic growth stops, any remaining liquid is solidified by planar growth, and hetero-
geneous nucleation is then carried out easily. The method of removing the latent heat of fusion
makes planar and dendritic growth different. The fusion heat is conducted into the solid or container
for planar growth, but the fusion heat is conducted into the undercooled liquid for dendritic growth.
Dendritic growth is only a small part of the total growth in pure metals; the fraction of dendritic
growth is given by the following equation:
f ¼
cDT
DH
f
(3:14)
Solid
Heat
Growth direction
Liquid
FIGURE 3.14 Schematic view of planar growth.
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102 Handbook of Thermal Process Modeling of Steels
where c is the specific heat of the liquid. The equation represents howmuch the latent heat of fusion can
be absorbed by the undercooled liquid, so the fraction of dendritic growth is obtained. When a liquid
is well inoculated, the undercooling is almost zero; the solidification is dominated by planar growth.
The crystal growth behavior of steel alloys is much more complicated than that of pure metals.
The temperature, concentration of compositions, and liquid flow mode influence the crystal growth
and cause microsegregation and macrosegregation in the solid.
3.4 DIFFUSION
Controlling the diffusion of atoms is important for some thermal processing techniques, for
example, carburizing, nitriding, and surface hardening of steels.
3.4.1 MECHANISM FOR DIFFUSION
An atom may move from a normal crystal structure location to occupy a nearby vacancy in materials
containing vacancies. An atom may move from one interstitial site to another. Thus, there are two
importance mechanisms by which atoms or ions can undergo diffusion: vacancy diffusion and
interstitial diffusion.
An atom leaves its lattice site to fill a nearby vacancy in diffusion involving substitutional
atoms, so a new vacancy is created at the original lattice site. As diffusion continues, countercurrent
flows of atoms and vacancies are generated, called vacancy diffusion.
When a small interstitial atom is present in the crystal structure, the atom moves from one
interstitial site to another. No vacancies are required for this mechanism, so it is called interstitial
diffusion. Because there are many more interstitial sites than vacancies, interstitial diffusion occurs
more easily than vacancy diffusion.
3.4.2 ACTIVATION ENERGY FOR DIFFUSION
Atoms pass through the surrounding atoms to reach their new sites during diffusion, so energy
must be supplied to force an atom to its new position (Figure 3.16). Atoms originally locate in
Solid (dendrite)
Solid (dendrite)
Growth direction
Liquid
Fusion heat
FIGURE 3.15 Schematic view of dendritic growth.
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Physical Metallurgy of Thermal Processing 103
low-energy, relatively stable locations; an atom must overcome an energy barrier, known as the
activation energy Q, to move to a new location. Diffusion occurs when the supplied thermal energy
exceeds the activation energy. Less energy is required for an interstitial atom to pass the surrounding
atoms; activation energies are lower for interstitial diffusion than for vacancy diffusion.
3.4.3 RATE OF DIFFUSION
The rate at which atoms or ions diffuse in a material can be measured by the flux. The flux is defined
as the number of atoms passing through a plane of unit area per unit time, as shown in the figure.
Fick’s first law explains the net flux of atoms:
J ¼ ÀD
dc
dx
(3:15)
where
J is the flux
D is the diffusivity or diffusion coefficient
dc=dx is the concentration gradient
The negative sign in the equation indicates that the species diffuse from higher to lower concentra-
tion. The concentration gradient shows how the composition of the material varies with distance and
serves as the thermodynamic driving force for diffusion at a microscopic scale.
The ability of atoms to diffuse increases as the temperature or thermal energy possessed by the
atoms increases. The rate of atom movement is related to temperature by the Arrhenius equation:
Rate ¼ c
0
exp À
Q
RT
_ _
(3:16)
E
n
e
r
g
y
Substitutional
(vacancy)
Interstitial
Q
ν
Q
i
FIGURE 3.16 Energy barrier in diffusion. (From Askelan, D.R. and Phule, P.P., Essentials of Materials
Science and Engineering, Thomson Learning, 2004.)
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104 Handbook of Thermal Process Modeling of Steels
where
c
0
is a constant
R is the gas constant
T is the absolute temperature in Kelvin
Q is the activation energy
3.4.4 FACTORS AFFECTING DIFFUSION
The diffusion coefficient D is related to temperature by an Arrhenius-type equation:
D ¼ D
0
exp À
Q
RT
_ _
(3:17)
where
Q is the activation energy for the diffusion of species under consideration
R is the gas constant
T is the absolute temperature
D
0
is a constant for a given diffusion system and is equal to the value of the diffusion
coefficient at 1=T¼0
When the temperature of a material increases, the diffusion coefficient D increases, and the flux
of atoms increases as well. At higher temperatures, the thermal energy possessed by atoms permits
them to overcome the energy barrier generated by the surrounding atoms and easily move to new
sites. At low temperature, which is often below 0.4T
m
, diffusion is very slow and not significant,
because it is hard to overcome the energy barrier.
Besides the temperature, other factors influence the activation energy and the rate of diffusion.
Activation energies are usually lower for atoms diffusing through open crystal structure than for
close-packed crystal structure. The activation energy depends on the strength of atomic bonding, so
it is higher for atoms diffusing in materials with a high melting temperature. The diffusion
coefficient also depends on the concentration of diffusing species and compositions of the matrix.
However, the dependence of D on the concentration of diffusing species can be ignored in many
situations.
3.5 FUNDAMENTALS OF SOLID-STATE PHASE TRANSFORMATION
3.5.1 PHASE TRANSFORMATION
Alloys rather than pure materials are usually used in many applications. Plain carbon steel is an alloy
of iron (Fe) and carbon (C); stainless steels usually consist of iron, carbon, chromium(Cr), nickel (Ni),
and some other elements. Alloys are divided into two groups: single-phase alloys and multiphase
alloys. Steels are the integration of atoms or molecules; the integration may be homogeneous or
nonhomogeneous. The homogenous part of such an assembly is called phase. A phase is defined as
any portion of a systemthat is physically homogeneous within itself and mechanically separable from
any other portions. A phase has the following characteristics:
1. The same crystal structure or atomic arrangement throughout
2. Roughly the same composition and properties throughout
3. A definite interface between the phase and any surrounding or adjoining phases
Solid, liquid, and gaseous forms of a material are different phases obviously. However, phases do
not always have to be these three forms. Iron can have face centered cubic (FCC) and body centered
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Physical Metallurgy of Thermal Processing 105
cubic (BCC) crystal structure. These two solid forms of iron correspond to two different phases
(austenite and ferrite).
When temperature or pressure changes, microstructure or crystal structure also changes in metals,
so phase transformation occurs; this kind of phase transformation is known as solid-state phase
transformation. Although most solid-state phase transformation processes consist of nucleation and
growth, solid-state phase transformation is quite different from liquid–solid transformation.
3.5.2 PHASE RULE
J.W. Gibbs developed the phase rule to describe the relationship between the number of com-
ponents and the number of phases for a given system. The phase rule is presented in the following
general form:
2 þC ¼ F þP (3:18)
where
C is the number of chemically independent components, usually elements or compounds in a
system
F is the number of degrees of freedom, or the number of variables that are allowed to change
independently without changing the number of phases in equilibrium
P is the number of phases present
The Gibbs phase rule is developed under the condition of thermodynamic equilibrium. Equilibrium
condition is usually not maintained in material processing, so the number and compositions of
phases in practice are different from those predicted by the Gibbs phase rule.
3.5.3 PHASE DIAGRAM
An equilibirium phase diagram shows the phases and their compositions at any combination of the
temperature and alloy composition. A phase diagram is important for both material design and the
choice of parameters of thermal processing. If only two elements are present in a material, a binary
phase diagram can be constructed.
The well-known iron–iron carbide phase diagram is important to understand solid-state phase
transformation in steels. Plotting phase diagrams using computer databases has recently achieved
considerable development. However the equilibiriumdiagramis of little value under non-equilibrium
conditions. Therefore, there is a need for the time-temperature-transformation (TTT) diagram that is
determined for a specific steel type which has been austenitized under defined conditions and with a
known average austenite grain size. There are two types of TTT diagrams: isothermal-transformation
(IT) and continuous-cooling-transformation (CCT) diagrams.
For the establishment of IT diagrams, the austenitized samples are quenched to temperatures at
which austenite is metastable. At these temperatures, beginning and end of the transformation
reactions is measured by dilatometric and metallographic investigations. The diagram is read
along the time axes.
In the case of CCT diagrams, the samples are cooled continuously at different cooling rates. The
temperatures at which transformations take place are measured and similar diagrams are obtained
that have to be read along the cooling curves. CCT diagrams also give information about the critical
cooling rate which indicates how fast a steel must be cooled to form only martensite.
3.5.4 NUCLEATION IN SOLID-STATE PHASE TRANSFORMATION
Most solid-state phase transformations are accomplished by the nucleation and growth
process. Nucleation begins when nuclei form from the parent phase. If the nuclei are generated
without any preference in the parent phase, it is known as homogeneous nucleation. The driving
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106 Handbook of Thermal Process Modeling of Steels
force for homogenous nucleation is the free energy difference between the parent phase and new
phase. For homogeneous nucleation, the total free energy change after a spherical solid precipitate
nucleates from the matrix is [1]
DG ¼
4
3
pr
3
DG
v
þ4pr
2
s
ab
þ
4
3
pr
3
« (3:19)
where
DG
v
is the free energy change per unit volume
s
ab
is the energy change needed to create a unit area of phase interface
« is the strain energy per unit volume
Nucleation occurs only when DG is negative.
Assuming that d(DG)=dr ¼ 0, the critical radius of nucleation is obtained:
r
c
¼ À
2s
ab
DG
v
þ«
(3:20)
Then, the work for nucleation is described by the following equation:
W ¼
16ps
3
ab
3(DG
v
þ«)
2
(3:21)
If the difference of free energy between the parent and new phase is great and the critical radius is
small, it is easy to nucleate. If the surface energy or the strain energy is great and the critical radius
is large, the energy needed for nucleation is also great.
Similar to the case of solidification, the rate of nucleation for homogeneous nucleation is
represented by the equation:
I ¼ nn exp À
Q þW
KT
_ _
(3:22)
where
n is the number of atoms per unit volume in the parent phase
n is the atomic frequency
Q is the activation energy for diffusion
Nucleation begins easily at the crystal defects in the parent phase. Heterogeneous nucleation
dominates the nucleation process during solid-state phase transformations. When nuclei of the new
phase form at sites of the defects, the total change of free energy is
DG ¼
4
3
pr
3
DG
v
þ4pr
2
s
ab
þ
4
3
pr
3
« þDG
d
(3:23)
where DG
d
is the reduction of free energy caused by the elimination of the defects. The defects
existing in the material promote the process of nucleation.
3.5.5 GROWTH OF NEW PHASE
Growth of the nuclei of the new phase is the moving of the phase boundary surface into the parent
phase. There is no long-range diffusion during the growth of the new phase. The composition of the
new phase is the same as that of the parent phase for solid-state phase transformation.
The growth rate of the new phase depends on the immigration speed of the phase boundaries. If
the immigration of the phase boundaries is accomplished through surface diffusion, the phase
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Physical Metallurgy of Thermal Processing 107
transformation is called diffusive transformation. If the immigration of the phase boundary surface
is accomplished by the lattice array displacement, the phase transformation is called diffusionless
transformation or shear-type transformation.
3.5.6 KINETICS OF SOLID-STATE PHASE TRANSFORMATION
Kinetics of solid-state phase transformations depends on both nucleation and growth of the new
phase. It is supposed that there is a phase transformation system at a certain temperature, the parent
phase is a, and the new phase is b. If the nucleation rate of the new phase is I; the number of nuclie
of the new phase formed during a period of dt is
n ¼ I(V
0
ÀV) dt (3:24)
where
V
0
is the total volume of the phase transformation system
V is the volume of the new phase
The relationship of the nuclei radius R and time is represented as
R ¼ G(t Àt) (3:25)
where
G is the linear growth rate of the new phase
t is the incubation period
The volume of the new phase generated until time t is
V ¼
_
t
0
4
3
pG
3
(t Àt)
3
I(V
0
ÀV)dt (3:26)
Assuming X as the volume fraction of the new phase, the well-established John–Mehl equation is
obtained:
X ¼ 1 Àexp À
p
3
IG
3
t
4
_ _
(3:27)
In the John–Mehl equation, the nucleation rate is assumed to be constant. However, since the
nucleation rate is actually not constant in phase transformations, the kinetics of diffusive transform-
ations is represented by the Avrami equation:
X ¼ 1 Àexp (Àct
n
) (3:28)
where
c is a coefficient dependant on temperature, composition of the parent phase, and grain size
n is a coefficient dependant on the type of phase transformation
The experimental data obtained from most diffusive transformations meet the Avrami equation well.
3.6 SOLID-STATE PHASE TRANSFORMATION IN UNDERCOOLED AUSTENITE
3.6.1 PEARLITE TRANSFORMATION
Pearlite is a two-phase lamellar structure of ferrite and cementite, which develops in steels cooled in
a normal fashion or isothermally transformed at a relatively high temperature. Ferrite is the BCC
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108 Handbook of Thermal Process Modeling of Steels
crystal structure of iron. Cementite is the hard, brittle ceramic-like compound Fe
3
C. The structure of
pearlite and formation of pearlite in cooled austenite are shown in Figure 3.17; ferrite and cementite
are ordered as alternative plates. Pearlite greatly contributes to the strength of steels. Pearlite that
consists of fine plates is harder and stronger than that consisting of coarse plates. The morphology of
pearlite is largely determined by the austenite–pearlite phase transformation.
3.6.1.1 Mechanism of Phase Nucleation and Growth
The nucleation mechanism of pearlite involves the formation of two phases, ferrite and cementite.
Although there is debate on the pearlite nucleation mechanism, the mechanism can be explained
as follows. The proeutectoid ferrite nucleates first and continues to grow with the same crystallo-
graphic orientation during the pearlite formation in hypoeutectoid steels. The nucleation of cemen-
tite is a rate-limiting step in this case. For hypereutectoid steels, the roles of nucleation of ferrite and
cementite are reversed. In perfectly eutectoid steel, the pearlite nucleation is assumed to occur at the
austenite grain corners, edges, and boundaries.
Two different theories are proposed for the growth of pearlite. The Zener–Hillert theory
assumes that the volume diffusion of carbon in the austenite is the rate-controlling mechanism. In
addition, Hillert theory assumes that grain boundary diffusion of the carbon atoms is the rate-
controlling mechanism. The Kolmogorov–Johnson–Mehl–Avrami (KJMA) theory predicts the
overall transformation rate on the basis of nucleation and growth rates. It is the most widely used
model to describe the austenite–pearlite transformation kinetics [11].
3.6.1.2 Kinetics of Pearlite Transformation
The nucleation rate follows the general nucleation theory [12]:
_
N ¼ N
n
b*Z exp À
DG*
KT
_ _
exp À
t
t
_ _
(3:29)
M
3
C
g
a
500 nm
100 nm
γ
/
M
3
O

E
D
S

p
r
o
f
i
l
e
γ
/
α

E
D
S

p
r
o
f
i
l
e
FIGURE 3.17 TEM micrograph of pearlite–austenite growth front. (From Hutchinson, C.R., Hackenberg,
R.E., and Shiflet. G.J., Acta Mater., 52, 3565, 2004.)
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Physical Metallurgy of Thermal Processing 109
According to the Zener–Hillert model, the volume diffusion of carbon is the rate-limiting step and
the growth rate is given by [11,12]
G
v
¼
D
g
C,V
k
v
1
f
a
f
b
C
ga
eq
ÀC
gu
eq
C
u
eq
ÀC
a
eq
1
l
1 À
l
c
l
_ _
(3:30)
where
G
v
is the pearlite growth velocity
D
g
C,V
is the diffusion coefficient for volume diffusion of carbon
k
v
is the geometric constant
C
ga
eq
and C
gb
eq
are the equilibriumcompositions of austenite in contact with ferrite and cementite,
respectively
C
a
eq
and C
b
eq
are the equilibrium compositions of ferrite and cementite, respectively
f
a
and f
b
are the volume fractions of the two pearlitic phases
l is the adopted interlamellar spacing
l
c
is the theoretical minimum spacing
The overall pearlite transformation rate can be described by the KJMA theory, and the fraction
f of the formed pearlite phase is defined as a function of the isothermal transformation time t [11]:
f (t) ¼ 1 Àexp Àk
g
G
d
_
t
0
_
N
u
(t
0
)(t Àt
0
)
d
dt
0
_
_
_
_
(3:31)
where
G is a constant growth rate
d is the dimensionality of the growth
k
g
is a constant
_
N
u
is the nucleation rate
Coefficients d and k
g
depend on the geometry of the particle, for example, k
g
is 4p=3 and d is 3 for
spherical particles.
Some parameters need to be determined before the analytical model is used to predict the kinetics of
pearlitic transformation. It is convenient to fit the experimental data to a generalized KJMA equation:
f (t) ¼ 1 Àexp (Àct
n
) (3:32)
3.6.2 BAINITIC TRANSFORMATION
The decomposition product of austenite that forms at a temperature below that of the austenite–
pearlite transformation and above the temperature of martensitic transformation is called bainite. It
is commonly classified into upper bainite and lower bainite which consist of aggregates of plates of
ferrite, separated by untransformed austenite, cementite, or martensite. Upper bainite forms at higher
temperatures and comprises a series of parallel ferrite laths, which are separated by carbide layers.
Lower bainite (lath bainite) forms at lower temperatures, ferrite takes the form of laths or plates in
lower bainite, and carbide particles distribute inside ferrite.
3.6.2.1 Mechanism of Bainitic Transformation
Austenite g phase transforms into ferrite a and cementite during bainitic transformation. Carbon
diffusion takes place and the transformation rate is also controlled by the diffusion rate of carbon
atoms. Bainite can form in an isothermal process in a certain temperature range; the continuous
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110 Handbook of Thermal Process Modeling of Steels
cooling transformation (CCT) curve of bainitic transformation is a ‘‘C’’ shaped curve, which is
similar to the CCT curve of pearlite transformation. Both the temperature and the concentration of
carbon have influence on the process of bainitic transformation.
The carbon diffusion rate is great at relatively high temperatures, and the oversaturated carbon
atoms in plate ferrite immigrate into remaining austenite when bainitic transformation takes place.
The products of transformation are plate bainitic ferrite and austenite of high carbon concentration,
known as carbon-free bainite (see Figure 3.18).
When the temperature of austenite decreases to about 3508C–5508C, the carbon diffusion rate
also decreases. The oversaturated carbon atoms in plate ferrite move to interfaces via diffusion, and
the carbon concentration in austenite between the plates of ferrite increases. Cementite forms in
these regions when the carbon concentration in austenite increases to a critical value; and typical
upper bainite forms. An optical micrograph and a TEM micrograph of upper bainite in silicon steel
is shown in Figure 3.19.
200 mm
FIGURE 3.18 Morphology of carbide free bainite. (From Yang, Z.G. and Fang, H.S., Curr. Opin. Solid State
Mater. Sci., 9, 277, 2005.)
(a) (b)
BF
M−RA
M+RA
0.15 μm
BF
FIGURE 3.19 (a) Optical micrograph, and (b) TEM micrograph of upper bainite. M: martensite, RA: retained
austenite, BF: bainitic ferrite. (From Liu, C., Zhao, Z., and Bhole, S.D., Mater. Sci. Eng. A, 434, 289, 2006.)
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Physical Metallurgy of Thermal Processing 111
If the temperature of austenite continues to decrease, carbon atoms cannot diffuse in austenite.
The carbon diffusion rate in ferrite is small, and carbon atoms move only via the short-range
diffusion. When ferrite grows, small pieces of carbide form inside ferrite and lower bainite forms.
Although bainitic transformation is a widely used heat treatment technique for steels, the argument
on whether bainitic transformation is a diffusive or diffusionless (shear-type) transformation is still
continuing. Experimental evidence supporting the diffusionless mechanism is the fundamental work
of Ko and Cottrell. It has been found that bainite and Widmanstatten ferrite in hypereutectoid steel
grow slowly but simultaneously and produce a martensite-like upheaval on the free surface of the
specimens [13]. Based on the experimental observations, it is deduced that bainite forms the way
martensite does.
3.6.2.2 Kinetics of Bainitic Transformation
Similar to the formation of pearlite, bainite can form in an isothermal process, and there is also a
period of incubation. The experimental data of the volume fraction of bainite are well fitted to the
Avrami equation. Because bainitic transformation is usually not complete, kinetics of bainite
transformation is described by a modified Avrami equation:
V ¼ V
max
_
1 Àexp½Àb(t Àt)
n
¸_
(3:33)
where
V is the volume fraction of bainite
V
max
is the maximum volume fraction of bainite
t is the incubation period in seconds
t is the time of transformation in seconds
b and n are constants
The following factors affect the process of bainitic transformation: chemical composition,
austenite grain size, austenitization temperature, stress state, and plastic deformation history of
austenite. Kinetics of the diffusional transformation mechanism is successfully applied to predict the
volume fraction of bainite formed in some steels during heat treatments, but the debate on the
mechanism makes the kinetics of bainitic transformation an open question (Figure 3.20).
FIGURE 3.20 Morphology of plate lower bainite.
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112 Handbook of Thermal Process Modeling of Steels
3.6.3 MARTENSITIC TRANSFORMATION
Martensite is a metastable phase that forms in steels and other materials by a diffusionless,
nonisothermal transformation. In order to obtain martensite, the steel must be rapidly cooled from
the stable austenite region. The optical micrograph of the plate martensite obtained in a high-carbon
iron–chromium steel is shown in Figure 3.21.
3.6.3.1 Mechanism of Martensitic Transformation
Martensitic transformation begins when the temperature of undercooled austenite decreases to a
certain value, which is known as the martensite start temperature. The growth rate in martensitic
transformation is so high that nucleation becomes the controlling process. The amount of martensite
increases as the temperature decreases; the steel should contain 100% martensite when the tem-
perature is below the martensite finish temperature. Martensitic transformation takes place at
relatively low temperatures, and there is almost no diffusion occurring. Martensitic transformation
is mainly accomplished by the rearrangement of the lattice array.
Martensitic transformation is distinguished from diffusional transformations in steels with the
following characteristics:
1. There are upheavals on the free surface of specimens after transformation
2. Atoms transfer from the parent phase to martensite pass via the movement of ‘‘military’’
mode; the moving distance is no more than an atomic spacing
3. There are habit planes and strict orientation relationship between the parent phase and
product
4. Martensitic transformation is reversible for some alloys such as shape memory alloys
3.6.3.2 Kinetics of Martensitic Transformation
The overall kinetics of martensitic transformation depends on both the nucleation and growth
stages and is largely dominated by the slower one of the two stages. The volume fraction of
martensite is a function of the temperature. The widely used model to describe the kinetics
of martensitic transformation assumes that nucleation and growth of martensite are accomplished
in a very short time. The kinetics of martensitic transformation is described by the Koinstinen–
Marburger equation:
V ¼ 1 Àexp [Àc(M
s
ÀT)] (3:34)
50 μm
(a) (b)
50 μm
FIGURE 3.21 (a) Homogenized austenite and (b) martensite after subzero treatment. (Yang, J.R., Yu, T.H.,
and Wang, C.H., Mater. Sci. Eng. A, 438, 276, 2006.)
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Physical Metallurgy of Thermal Processing 113
where
V is the volume fraction of martensite
M
s
is the martensite start temperature
T is the temperature
c is a material constant
Predeformed austenite, and applied=residual stresses influence martensitic transformation.
3.6.3.3 Tempering
Tempering always follows the hardening process of steels. The purpose is to reduce the brittleness
due to martensite, to relieve internal stresses, and to produce definite physical properties. Tempering
consists of holding the steel at a specific temperature (between 1508C to 6508C) for the required
period of time, and then cooling it, usually in still air. For some steels, tempering in the range of
2608C–3708C results in temper-embrittlement.
The amount of decrease in strength and hardness, and improvement of ductility depend on the
tempering temperature. As an exception, tempering of high-speed steels results in secondary
hardening due to precipitation of alloying element-carbides.
Martensite is a super-saturated solid solution with a high density of dislocations. If it is heated
from room temperature depending on the temperature various processes can be observed:
.
Room temperature to 2508C: C-atoms segregate and «-carbides precipitate at the disloca-
tions. Tetragonality of the crystal structure of martensite decreases and disappears.
.
2008C–3008C: Retained austenite decomposes to bainite.
.
2508C–4008C: Cementite starts to form at previous austenite grain boundaries; dislocations
anneal out by dissolution of e-carbide precipitates.
.
4008C–7208C: Cementite particles coarsen and tend to have spherical shape.
3.7 FORMATION OF AUSTENITE
Heat treatments for steels generally consist of heating above the austenitization temperature, holding
at austenitization temperature for a certain period of time, and cooling processes. The recrystalliza-
tion of austenite has great influence on microstructures in steel. Austenite is a solid solution of
carbon in an FCC structure. It is stable at high temperatures, its strength and hardness are low, and
its specific volume is small. The formation of austenite follows the general rule of solid-state phase
transformations; it is accomplished through nucleation and growth.
Nucleation of austenite grains generally takes place at the interfaces between ferrite and
cementite or the interface between pearlite colonies at the eutectoid temperature (Figure 3.22).
The TEM micrograph shows the nucleation of austenite at the interface between ferrite and
cementite. Pearlite is quickly dissolved because the diffusion distances for carbon are relatively
short. The diffusion distance is of the order of the interlamellar spacing of pearlite. Ferrite then
transforms into austenite. The homogenization of carbon distribution follows, and finally grain
growth of austenite is predominant at high temperature or long austenization times.
Formation of austenite depends on the nucleation rate and growth speed of austenite. Under the
condition of homogeneous nucleation, the nucleation rate of austenite grains is defined as a function
of temperature:
I ¼ Cexp À
Q þW
kT
_ _
(3:35)
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114 Handbook of Thermal Process Modeling of Steels
where
C is a constant
Q is the activation energy of diffusion
W is the critical nucleation work
T is the temperature in Kelvin
k is the Boltzmann constant
When the strain energy is omitted, the critical nucleation work is represented by [17]
W ¼ A
s
3
DG
2
v
(3:36)
where
A is a constant
s is the energy of austenite–pearlite interface per unit area
DG
v
is the difference of free energy between pearlite and austenite
After nucleation, the growth speed of grains is determined by the immigration speed of phase
interfaces. It is assumed that the influence of carbon diffusion on interface immigration speed
is neglected; the linear speed of the interface immigration during the formation of austenite is
described by the following equation [17]:
G ¼ ÀKD
g
c
dC
dx
1
DC
B
(3:37)
where
K is a constant
D
g
c
is the diffusion coefficient of carbon atoms in austenite
dC=dx is the gradient of carbon concentration in austenite at the interface
DC
B
is the difference of carbon concentration in two phases at the interface of austenite and
ferrite or at the interface of austenite and cementite
D
g
C
follows the Arrhenius equation
D
g
C
¼ D
0
exp À
Q
RT
_ _
(3:38)
0.1 μm
FIGURE 3.22 Crystallography of nucleation of austenite at the ferrite–cementite interface. (From Shtansky,
D.V., Nakai, K., and Ohmori, Y., Acta Mater., 47, 2619, 1999.)
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Physical Metallurgy of Thermal Processing 115
where
D
0
is a constant
Q is the activation energy
R is the gas constant
T is the temperature in Kelvin
The linear speed of the austenite boundary surfaces moving into ferrite is described as the
following equation [17]:
G
g!a
¼ ÀKD
g
C
dC
dx
1
C
g
gÀa
ÀC
a
gÀa
(3:39)
where
C
g
gÀa
is the concentration of carbon near the phase boundary in austenite
C
a
gÀa
is the concentration of carbon near the phase boundary in ferrite
The linear speed of the austenite boundary surfaces moving into cementite is described as
follows [17]:
G
g!a
¼ ÀKD
g
C
dC
dx
1
6:67 ÀC
a
gÀc
(3:40)
Temperature and heating rate play important roles in the formation of austenite. A continuous
heating transformation diagram of pearlite–austenite transformation for a 0.4% C to 5% Cr steel
obtained by dilatometry experiments, is shown in Figure 3.23. The diagram shows that the pearlite–
austenite transformation period decreases while overheating increases.
3.8 PRECIPITATION STRENGTHENING
Percipitation strengthening is one of the commonly used methods to improve the strength of alloys.
For the application of this process, the equilibrium phase diagram must show partial solid solubility;
and the slope of the solvus line must be such that there is a lower solubility at a lower temperature
1000 100
800
850
900
T
e
m
p
/
Њ
C
T (s)
Ac1
Ac3
A
B
C
D
E
FIGURE 3.23 Continuous heating transformation diagram of a 0.4%C–5%Cr steel, curves A, B, C, D, and E
refer to heating rate of 508C min, 2008C min, 3008C min, 4008C min, and 6008C=min, respectively.
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116 Handbook of Thermal Process Modeling of Steels
than at a higher temperature. Two stages are generally required to produce age hardening: solution
treatment and aging. Material is first heated to the single-phase region and held there until a
homogeneous solid solution is obtained. The alloy is then cooled rapidly to room temperature at
which two phases exist in equilibrium. A supersaturated solution results, with the excess second
phase trapped in solution. The excess solute tends to come out of the solution. The speed at which
precipitation occurs varies with temperature.
According to the coherent lattice theory, after solution treatment and rapid cooling, the alloy is
in a super-saturated condition, with the solute atoms randomly distributed in the lattice structure.
During an incubation period, the excess solute atoms tend to migrate to certain crystallographic
planes, forming embryos of the precipitate. During aging, these embryos form an intermediate
crystal structure maintaining coherency with the existing lattice structure. The excess phase will
have different lattice parameters from those of the matrix phase, and as a result of atom matching
the matrix distorts considerably. This distortion interferes with the movement of dislocations and
causes a remarkable increase in hardness and strength during aging. As aging continues the
formation of the equilibrium excess phase with its own lattice structure results in coherency loss
with the matrix and less distortion. Then, hardness and strength starts to decrease (overaging).
The degree of improvement in hardness and strength by aging process varies depending on the
alloy type, mainly due to the effect of the precipitate on lattice distortion. In the case of steels, there
are some applications of precipitation hardening process such as precipitation-hardening of stainless
steels, maraging, and ausforming.
.
Precipitation hardening in stainless steels occurs if coherent or partially coherent precipi-
tates form during slow cooling or aging of a super-saturated solid solution. An effective
strengthening can be obtained if particles that contain Cu or Al, with interstitials bonded
strongly to the alloying elements, like Nb, Ti, or V, are precipitated. These steels are
usually solution-annealed at the mill and supplied in that condition; after forming process
they are aged to improve hardness and strength.
.
Maraging steels are low-C iron, containing 10%–25% Ni, and the substitutional elements
which produce precipitates. They are considered to be martensitic as annealed and attain
ultrahigh strength after aging in martensitic condition. The martensite formed is soft and
tough compared to that of conventional low-alloy steels.
.
Ausforming consists of deforming unstable austenite of moderately alloyed steels during
cooling by avoiding transformations to pearlite or bainite, and immediate quenching below
M
s
(martensite start) temperature. Ausform steels should have a CCT diagram having a
wide gap between pearlite and bainite formation temperatures. The resultant microstructure
consists of fine martensitic plates, the size and dispersion of which are determined by prior
austenite grain size and the amount of plastic deformation. The improvement in the
strength can be explained by combined effects of increased dislocation density and
precipitation hardening.
When a precipitate of phase b forms from a solid matrix of phase a, both nucleation and growth
occur. Nucleation of precipitates of a new phase easily occurs on surfaces that exist in the matrix;
heterogeneous nucleation dominates the nucleation process in precipitation.
After nucleation, precipitates continue to grow by long-range diffusion and redistribution of
atoms. Diffusing atoms are first detached from their original location, then move to the nucleus, and
are finally incorporated into the nucleus of precipitates. If the diffusing atoms are tightly bonded
within their original locations, the detachment process is difficult and limits the growth rate. If the
attaching process is difficult, the growth rate is also limited.
The precipitation process is completed in a shorter time at a higher temperatures, because the
diffusion coefficient is greater provided the number of nuclei is the same. The rate of transformation
is given by the Avrami type equation (see equation 3.4).
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Physical Metallurgy of Thermal Processing 117
Both nucleation and growth are heat activation processes; the temperature has a strong effect on
the precipitation process.
The increase in the yield strength results from the interaction of precipitates with dislocations.
When a dislocation moves on its slip plane containing a distribution of precipitates, it may cut
through the particles or avoid them by moving out of its slip plane or by bending between the
particles. Energy is consumed in these processes. The way that a dislocation encounters precipitates
depends on the nature of precipitation and the applied stress. The presence of precipitates makes the
dislocation movement difficult, and the resistance to plastic deformation increases.
Figure 3.24 gives a series of video images showing how screw dislocations overcome an
obstacle. Dislocation 1 continues to slip past the obstacle and eventually the dipole is pinched
off. Dislocation 2 requires the cross-slip of a segment of the dislocation at the obstacle.
3.9 MELTING
Phenomenon of melting can be found in many thermal processes, such as welding, laser processing,
and remelting hardening. Generally, the thermal vibration aptitude of atoms or ions increases with
the temperature. When the thermal vibration distance of atoms exceeds the critical value, the
arrangement of atoms changes from the long-range order to the short-range order, and the solid
metal transforms to the molten liquid.
It is easy to undercool the high-temperature molten metal, but it is difficult and often impossible
to overheat a free metal. Metals always have inherent defects, such as vacancies, dislocations, grain
boundaries, and material surfaces. Atoms are in some local disorder in the sites of these defects,
where the atomic structure is similar to that of amorphous structures to some extent. The bulk metal
does not begin to melt simultaneously; defects act as preferential nucleation sites for the liquid
phase. When the melting temperature is approached, the liquid-like molecular mobility first appears
in these defects. There are enough nuclei in defects to initiate melting close to or at the equilibrium
melting temperature. No activation energy is needed during melting; the metals can seldom be
overheated.
When a metal is heated to the melting temperature, an atomically thin liquid film is generated at
the surface. The surface melting behavior is known as surface melting. Thin films exhibit different
thermodynamic properties and lower thermal stability against phase transformation than their bulk
t = 0 s t = 4 s
t = 7 s t = 7.1 s
0.5 μm
2
2 2
1
1
2
1
1
FIGURE 3.24 Interaction of dislocations with obstacles. (From Lagow, B.W., et al., Mater. Sci. Eng. A,
309–310, 445, 2001.)
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118 Handbook of Thermal Process Modeling of Steels
solid counterparts. The melting point of thin films is lower than the equilibrium melting temperature
of bulk solids.
For noneutectoid steels, the liquid-phase fraction is calculated from the local temperature and
the solidus temperature (T
S
), and the liquidus temperature (T
L
) of the melting mushy region by the
following equation:
f ¼ 0, for T T
S
(solid-phase region)
f ¼
T ÀT
S
T
L
ÀT
S
, for T
S
< T < T
L
(mushy region)
f ¼ 1, for T ! T
L
(liquid-phase region)
REFERENCES
1. Askelan, D.R. and Phule, P.P., Essentials of Materials Science and Engineering, Thomson Learning, 2004.
2. Marinelli, M.C., Degallaix, S., and Alvarez-Armas, I., Dislocation structure developed in the austenitic-
phase of SAF 2507 duplex stainless steel, Materials Science and Engineering A, 435–436, 305, 2006.
3. Lagow, B.W., Robert, I.M., Jouiad, N., Lassila, D.H., Lee, T.C., and Birnbaum, H.K., Observation of
dislocation dynamics in the electron microscope, Materials Science and Engineering A, 309–310, 445, 2001.
4. Leslie, W.C., The Physical Metallurgy of Steels, McGraw-Hill, Kogakusha, 1982.
5. Hu, G.X., Cai, X., and Rong, Y.H., Fundamentals of Materials Science, 2nd ed., Shanghai Jiao Tong
University Press, 2006 (in Chinese).
6. Yanagida, A. and Yanagimoto, J., A novel approach to determine the kinetics for dynamic recrystallization
by using the flow curve, Journal of Materials Processing Technology, 151, 33, 2004.
7. Wahabi, M.E. et al., EBSD study of purity effects during hot working in austenitic stainless steels,
Materials Science and Engineering A, 393, 83, 2005.
8. Sahay, S.S., Malhotra, C.P., and Kolkhede, A.M., Accelerated grain growth behavior during cyclic
annealing, Acta Materialia, 51, 339, 2003.
9. Raghavan, S. and Sahay, S.S., Modeling the grain growth kinetics by cellular automaton, Material Science
and Engineering A, 445–446, 203, 2007.
10. Hutchinson, C.R., Hackenberg, R.E., and Shiflet, G.J., The growth of partitioned pearlite in Fe-C-Mn
Steels, Acta Materialia, 52, 3565, 2004.
11. Offerman, S.E. et al., In-situ study of pearlite nucleation and growth during isothermal austenite decom-
position in nearly eutectoid steel, Acta Materialia, 51, 3927, 2003.
12. Whiting, M.J., A reappraisal of kinetic data for the growth of pearlite in high purity Fe-C eutectoid alloys,
Scripta Materialia, 43, 969, 2000.
13. Yang, Z.G. and Fang, H.S., An overview on bainite formation in steels, Current Opinion in Solid State and
Materials Science, 9, 277, 2005.
14. Liu, C., Zhao, Z., and Bhole, S.D., Lathlike upper bainite in a silicon steel, Materials Science and
Engineering A, 434, 289, 2006.
15. Yang, J.R., Yu, T.H., and Wang, C.H., Martensitic transformations in AISI 440C stainless steel, Materials
Science and Engineering A, 438, 276, 2006.
16. Shtansky, D.V., Nakai, K., and Ohmori, Y., Pearlite to austenite transformation in an Fe-2.6Cr-1C alloy,
Acta Materialia, 47, 2619, 1999.
17. Xu, Z. and Zhao, L.C., Principles of Solid-State Phase Transformation in Metals, Science Press,
Beijing, 2004.
FURTHER READING
1. Cahn, R.W. and Haasen, P. (eds.), Physical Metallurgy (4 volumes), North-Holland Physics Publishing,
Amsterdam, 1983.
2. Verhoeven, J.D., Fundamentals of Physical Metallurgy, John Wiley & Sons, New York, 1975.
3. Avner, S.H., Introduction to Physical Metallurgy, McGraw-Hill, New York, 1974.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C003 Final Proof page 119 3.11.2008 1:49pm Compositor Name: JGanesan
Physical Metallurgy of Thermal Processing 119
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4
Mechanical Metallurgy
of Thermal Processing
Božo Smoljan
CONTENTS
4.1 Introduction........................................................................................................................ 122
4.2 Elements of Theory of Elasticity and Plasticity ................................................................ 122
4.2.1 Definition of Stress ................................................................................................. 123
4.2.2 Definition of Strain ................................................................................................. 127
4.2.3 Stress–Strain Relations in the Elastic Range .......................................................... 131
4.2.4 Yielding Criteria...................................................................................................... 133
4.2.5 Stress–Strain Relations in the Plastic Range .......................................................... 135
4.3 Fracture .............................................................................................................................. 141
4.3.1 Stress at a Crack Tip............................................................................................... 141
4.3.2 Griffith Theory of Brittle Fracture .......................................................................... 144
4.3.3 Crack Opening Displacement ................................................................................. 145
4.3.4 J-Integral ................................................................................................................. 146
4.3.5 Strain Energy Density Failure Criterion ................................................................. 146
4.3.6 Statistical Nature of Fracture .................................................................................. 148
4.3.7 Fatigue Crack Propagation...................................................................................... 149
4.3.8 Creep ....................................................................................................................... 151
4.4 Micromechanisms of Plastic Deformation and Fracture ................................................... 154
4.4.1 Elements of Theory of Dislocations ....................................................................... 154
4.4.2 Micromechanisms of Plastic Deformation.............................................................. 158
4.4.3 Microstructural Aspects of Deformation Properties ............................................... 160
4.4.4 Micromechanism of Fracture .................................................................................. 162
4.4.5 Micromechanisms of Creep .................................................................................... 168
4.4.6 Micromechanism of Fatigue Cracking.................................................................... 169
4.4.7 Micromechanisms of Strengthening ....................................................................... 170
4.4.8 Toughening Mechanisms ........................................................................................ 172
4.5 Metal Behavior at Elevated Temperature .......................................................................... 174
4.5.1 Effect of Temperature on Flow Properties ............................................................. 174
4.5.2 Effect of Temperature on Fatigue........................................................................... 176
4.5.3 Transformation Plasticity ........................................................................................ 176
4.5.4 Effect of Stress on Microstructure Transformations............................................... 177
4.6 Residual Stresses, Distortions, and Fracture...................................................................... 178
References ..................................................................................................................................... 181
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121
4.1 INTRODUCTION
The aim of this chapter is to give nonspecialists in mechanical metallurgy a general review of the
mechanical metallurgy fields related to thermal processing. It consists of a summary of the classical
knowledge in specialized works of mechanical metallurgy, needed for successful development of
mathematical modeling of thermal processes. The main references among these are given in the
bibliography. Mechanical metallurgy involves many disciplines, but it is the area of metallurgy that
is primarily concerned with the response of metals to loads.
Each type of engineering component failure is related with characteristic mechanical property,
and in designing of engineering components it is necessary to understand the types of failure. To
understand mechanical metallurgy problems it is necessary to understand theories of elasticity and
plasticity and strength of materials [1].
Generally, engineering components can fail due to fracture or due to excessive deformation [2].
The deformation could be elastic or plastic and fracture could be ductile or brittle. Yield and crack
resistance as well as modulus of elasticity are fundamental properties, which are used in design of
safety of engineering component applications. For specific conditions of member application,
specific material properties must be used in the design of failure risk due to excessive deformation.
For example, creep, or deformation at longtime constant load, cannot be successfully predicted
based on short-time yield resistance.
Important assumptions in the theory of elasticity and plasticity are that the analyzed body is
continuous, homogeneous, and isotropic [3]. A continuous body does not contain empty spaces of
any kind. A body is homogeneous if it has identical properties at all points. A body is isotropic when
the analyzed property does not vary with orientation. There is no doubt that engineering materials
are heterogeneous, anisotropic, and not continuous on microscale, but on macroscale they are
usually statistically continuous, homogeneous, and isotropic. However, when metals are severely
deformed in a particular direction, as in rolling or forging, the mechanical properties may be
anisotropic on a macroscale. Discontinuity on macroscale may be present in porous castings or
powder metallurgy parts.
The determination of the relationship between mechanical behavior and structure is an import-
ant subject in mechanical metallurgy. Without the dislocation concept, it is not possible to
understand the mechanical behavior of crystalline solids. Micromechanisms of the flow and fracture
of metals are broadly considered in mechanical metallurgy [4]. When mechanical behavior is
understood in terms of metallurgical structure, it is generally possible to improve the mechanical
properties or at least to control them. In order to be able to predict the limitations of the engineering
applications of theories of elasticity and plasticity and fracture mechanics, designers need know-
ledge of the physical principles of deformation and fracture.
Additionally, thermal metallurgy processes have to be considered with respect to temperature.
Especially the influence temperature on mechanical behavior of metals has to be taken into account in
designing these processes. The mechanical properties and metallurgical structure may continuously
change with time during thermal processing. Workpiece mechanical behavior at elevated temperature
could be important for tool life prediction and manufacture effectiveness in thermal processing.
During thermal processes, the tools are affected by many degradation processes, such as creep,
high-temperature fatigue, and thermal fatigue. Analysis of distortion and fracture appearances due to
residual stresses is an important part of mechanical metallurgy of thermal processing.
4.2 ELEMENTS OF THEORY OF ELASTICITY AND PLASTICITY
Mechanical designs of engineering components consist of prediction of stresses and strains that exist
in application. These stresses and strains have to be compared with characteristic material proper-
ties, that is, characteristic strength and critical deformation of material that limit material application.
Characteristic material properties must be used with an appropriate failure criterion. The value of
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122 Handbook of Thermal Process Modeling of Steels
stress for a particular material used in a particular way that is considered to be a safe stress is called
the working stress [5].
The theory of elasticity and plasticity is concerned with the relation between the mechanical
loads acting on the member, internal forces, and deformation. This section attempts to provide a
basic understanding of elasticity and plasticity, which are discussed in detail in Refs. [6–10].
Definition of stresses and strains at member points as result of internal forces existence is
usually the first step in the analysis of the theory of elasticity or plasticity.
4.2.1 DEFINITION OF STRESS
Mathematical definition of stress at a point can be done by considering a body subjected to a system
of external forces. Figure 4.1 represents a body in equilibrium under the action of external forces
F
1
, F
2
, . . . , F
7
. To determine the stress at point O in a plane such as xy, part I of the body is removed
and replaced by the system of continuously distributed forces on plane xy, which will retain each
point in part II of the body in the same position as before the removal of part II. The stress acting at
point O in plane xy is defined as
s = lim
DS÷0
DF
DS
(4:1)
The stress swill be in the direction of the force Fand must be referred to a particular plane. Stress will
be different for any other plane passing through the same point O. The total stress s can be resolved
into two components, a normal stress s
z
perpendicular to xy plane and a shearing stress t lying in the
plane xy of the area. Shearing stress can be decomposed in two components t
zx
and t
zy
. The first
subscript indicates the normal to the plane under consideration, and the second subscript indicates the
direction of the stress. To specify the stress at a point completely it is necessary to specify the stresses
at that point on three mutually perpendicular planes passing through the point (Figure 4.2).
The stress at a point is given by nine quantities:
s
x
t
yx
t
zx
t
xy
s
y
t
zy
t
xz
t
yz
s
z
which are components of stress tensor s
ij
. Static equilibrium of forces in the corresponding
coordinate axis requires that stress at the point satisfy the following equations of equilibrium:
A A
I
II
F
6
F
1
F
3 F
21
F
12 F
4
F
7
F
5
F
2
(a) (b)
O
x
y
DS
z
S
s
t
s
z
t
zx
t
zy
FIGURE 4.1 Stresses at points: (a) body in equilibrium and (b) stress components.
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Mechanical Metallurgy of Thermal Processing 123
@s
x
@x
÷
@t
yx
@y
÷
@t
zx
@z
= ÷F
x
@t
xy
@x
÷
@s
y
@y
÷
@t
zy
@z
= ÷F
y
@t
xz
@x
÷
@t
yz
@y
÷
@s
z
@z
= ÷F
z
(4:2)
where F
i
are the components of the body forces per unit volume. In addition, from static equilibrium
it can be obtained that
t
yx
= t
xy
t
yz
= t
zy
t
xz
= t
zx
(4:3)
In tensor notation s
ij
=s
ji
. This expresses the fact that the stress tensor is symmetric and there are in
general only six independent components of stress:
s
ij
=
s
x
t
yx
t
zx
t
xy
s
y
t
zy
t
xz
t
yz
s
z
_
_
_
_
(4:4)
If the six components of stress at a point with respect to some coordinate system (x, y, z) are known,
it is possible to determine the stresses acting on any plane through this point. In Figure 4.3 an
infinitesimal tetrahedron is shown with the known stresses acting on the three coordinate planes and
with unknown total stress t acting on the inclined plane ABC. The normal of the inclined plane has
direction cosines l, m, and n. Components of stress t in x, y, and z direction are t
x
, t
y
, and t
z
. Let
x
z
s
y
t
yx
O y
t
yz
t
xy
t
xz
s
x
s
z
t
zx
t
zy
dy
dx
dz

dy
∂y
∂t
yx
+ t
yx
dx
∂x
∂t
xy
+ t
xy
dx
∂x
∂s
x
+ s
x

dy
∂y
∂s
y
+ s
y
s
y
t
yx
x
y
s
x
t
xy

dy
∂y
∂s
y
+ s
y

dz
∂z
∂t
zy
+ t
zy
dy
∂y
∂t
yz
+ t
yz
dz
∂z
∂s
z
+ s
z
dx
∂x
∂s
x
+ s
x
s
z
t
zy
y
z
s
y
t
yz

dx
∂x
∂s
x
+ s
z
dz
∂z
∂t
zx
+ t
zx
dx
∂x
∂t
xz
+ t
xz
sx
t
xz
z
x
s
z
t
zx
FIGURE 4.2 Stresses acting on an infinitesimal cube.
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124 Handbook of Thermal Process Modeling of Steels
magnitudes of stress vector t and its x, y, and z components be designated by t, t
x
, t
y
, and t
z
. Static
equilibrium of forces requires that these stresses satisfy Equation 4.5:
t
x
DS = s
x
lDS ÷t
yx
mDS ÷t
zx
nDS
t
x
= ls
x
÷mt
yx
÷nt
zx
(4:5)
Similarly
t
y
= lt
xy
÷ms
y
÷nt
zy
t
z
= lt
xz
÷mt
yz
÷ns
z
(4:6)
or in tensor notation:
t
j
= l
i
s
ij
(4:7)
where l, m, and n are replaced by l
1
, l
2
, and l
3
.
The magnitude of normal stress t
n
on the inclined plane can be determined by projecting the
stresses t
x
, t
y
, and t
z
onto the normal to inclined plane:
t
n
= lt
x
÷mt
y
÷nt
z
(4:8)
t
n
= l
2
s
x
÷m
2
s
y
÷n
2
s
z
÷2 lmt
xy
÷mnt
yz
÷nlt
zx
_ _
(4:9)
The magnitude of resultant shear stress t
s
on inclined plane can be expressed by
t
2
s
= t
2
÷t
2
n
= t
2
x
÷t
2
y
÷t
2
z
÷t
2
n
(4:10)
A plane with only normal stresses is defined as principal stress plane, and its normal direction is
called a principal direction. Since total stress acting on principal plane has the same direction
cosines as the normal, its components in the x, y, and z directions are t
x
=lt; t
y
=mt; t
z
=nt; and then
l s
x
÷t ( ) ÷mt
yx
÷nt
zx
= 0
lt
xy
÷m s
y
÷t
_ _
÷nt
zy
= 0
lt
xz
÷mt
yz
÷n s
z
÷t ( ) = 0
(4:11)
x
z
s
y
t
yx
N
B
A
C
O
D
y
A
B
C
x
z
t
z
t
y
t
x
t
s
t
n
t
D
y
t
yz
t
xy
s
x
s
z
t
xz
t
zx
t
zy
FIGURE 4.3 Stresses acting on an infinitesimal tetrahedron.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C004 Final Proof page 125 1.11.2008 2:46am Compositor Name: JGanesan
Mechanical Metallurgy of Thermal Processing 125
or in tensor notation:
l
i
s
ij
÷d
ij
t
_ _
= 0 (4:12)
where l, m, and n are replaced by l
1
, l
2
, and l
3
. Since the nontrivial solution of Equation
4.11 gives
s
ij
÷d
ij
t
¸
¸
¸
¸
=
s
x
÷t t
yx
t
zx
t
xy
s
y
÷t t
zy
t
xz
t
yz
s
z
÷t
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
¸
= 0 (4:13)
a characteristic cubic equation for t is
t
3
÷I
1
t
2
÷I
2
t ÷I
3
= 0 (4:14)
where
I
1
= s
x
÷s
y
÷s
z
I
2
= t
2
xy
÷t
2
yz
÷t
2
zx
÷ s
x
s
y
÷s
y
s
z
÷s
z
s
x
_ _
I
3
= s
x
s
y
s
z
÷2t
xy
t
yz
t
zx
÷ s
x
t
2
yz
÷s
y
t
2
zx
÷s
z
t
2
xy
_ _
(4:15)
Values I
1
, I
2
, and I
3
are called the first, second, and third invariants of the stress tensor. The
characteristic cubic Equation 4.14 has three real roots, which are referred to as principal stresses
designated by s
1
, s
2
, and s
3
. The orientation of principal stress can be computed from Equation
4.11 substituting any of solution t in Equation 4.14. The stress tensor can be written in terms of the
principal stresses as
s
ij
=
s
1
0 0
0 s
2
0
0 0 s
3
_
_
_
_
(4:16)
The magnitude of shear stress acting on some inclined plane can be expressed by principal
stresses:
t
2
s
= s
1
÷s
2
( )
2
l
2
m
2
÷ s
1
÷s
3
( )
2
l
2
n
2
÷ s
2
÷s
3
( )
2
m
2
n
2
(4:17)
where l, m, and n are the direction cosines between the normal to the inclined plane and three
principal axes. The maximum or principal shear stresses act on the planes with the following
combinations of direction cosines that bisect the angles between two of the three principal axes:
l m n
0 ±2
÷1=2
±2
÷1=2
±2
÷1=2
0 ±2
÷1=2
±2
÷1=2
±2
÷1=2
0
(4:18)
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126 Handbook of Thermal Process Modeling of Steels
The magnitude of maximum shear stresses can be calculated by
t
1
= ±
1
2
s
2
÷s
3
( )
t
2
= ±
1
2
s
1
÷s
3
( )
t
3
= ±
1
2
s
1
÷s
2
( )
(4:19)
Octahedral shear stresses are acting on the octahedral planes. The direction cosines between the
normal to these planes and the three principal axes are then l =m=n =±3
÷1=2
and
t
oct
=
1
3
s
1
÷s
2
( )
2
÷ s
2
÷s
3
( )
2
÷ s
3
÷s
1
( )
2
_ _
1=2
(4:20)
or
t
oct
=
1
3
s
x
÷s
y
_ _
2
÷ s
y
÷s
z
_ _
2
÷ s
z
÷s
x
( )
2
÷6 t
2
xy
÷t
2
yz
÷t
2
zx
_ _ _ _
1=2
(4:21)
The stress tensor can be decomposed into the spherical part, which involves only pure tension or
compression, and the deviatoric part, which represents shear stresses:
s
ij
= s
H
d
ij
÷s
/
ij
(4:22)
where s
H
is the hydrostatic stress:
s
H
=
1
3
s
1
÷s
2
÷s
3
( ) =
1
3
s
x
÷s
y
÷s
z
_ _
(4:23)
The deviatoric stress tensor is important in causing plastic deformation and it is defined by
s
/
ij
= s
ij
÷s
H
d
ij
=
s
x
÷s
H
t
yx
t
zx
t
xy
s
y
÷s
H
t
zy
t
xz
t
yz
s
z
÷s
H
_
_
_
_
(4:24)
The principal directions are the same for the deviatoric stress tensor as for the original stress tensor.
The principal values of stress deviators s
/
1
, s
/
2
, and s
/
3
are defined as s
/
i
= s
i
÷s
H
. The charac-
teristic cubic equation for deviatoric stress is
s
/3
÷J
1
s
/2
÷J
2
s
/
÷J
3
= 0 (4:25)
where s
/
=t ÷1=3I
1
(Equation 4.14). The first invariant J
1
is equal to zero; invariant J
2
is
J
2
=
1
6
s
x
÷s
y
_ _
2
÷ s
y
÷s
z
_ _
2
÷ s
z
÷s
x
( )
2
÷6 t
2
xy
÷t
2
yz
÷t
2
zx
_ _ _ _
(4:26)
and the third invariant J
3
is the determinant of Equation 4.24.
4.2.2 DEFINITION OF STRAIN
The displacements of a body’s points can be the result of translation, rotation, and deformation.
If the length of a line joining any two points in a body is changed, the body is deformed or strained.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C004 Final Proof page 127 1.11.2008 2:46am Compositor Name: JGanesan
Mechanical Metallurgy of Thermal Processing 127
Deformation of materials can be recognized as dilatation, that is, change in volume, or as angular
distortion, that is., change in shape. The specification of strain at a point is the same for elastic and
for plastically deforming bodies and it is a geometric problem. After straining a vector r is deformed
into the vector r
/
in Figure 4.4. A vector dr is a result of different displacements of points P
0
and P
and it represents rigid body motions and deformation. The components of vector dr are
dr
x
= r
/
x
÷r
x
= u ÷u
0
dr
y
= r
/
y
÷r
y
= v ÷v
0
dr
z
= r
/
z
÷r
z
= w ÷w
0
(4:27)
where
u
0
, v
0
, and w
0
are the components of displacement of the point P
0
u, v, and w are the components of displacement of the point P
Displacements of P expanded in a Taylor series about P
0
are (higher order terms are neglected)
u = u
0
÷
@u
@x
r
x
÷
@u
@y
r
y
÷
@u
@z
r
z
v = v
0
÷
@v
@x
r
x
÷
@v
@y
r
y
÷
@v
@z
r
z
w = w
0
÷
@w
@x
r
x
÷
@w
@y
r
y
÷
@w
@z
r
z
(4:28)
and
dr
x
=
@u
@x
r
x
÷
@u
@y
r
y
÷
@u
@z
r
z
dr
y
=
@v
@x
r
x
÷
@v
@y
r
y
÷
@v
@z
r
z
dr
z
=
@w
@x
r
x
÷
@w
@y
r
y
÷
@w
@z
r
z
(4:29)
z
x
y
P(x, y, z)
P
0
(x
0
, y
0
, z
0
)

0
(x
0
Ј

, y
00
Ј

, z
0
Ј )
PЈ(xЈ, yЈ, zЈ)
r

dr
r
FIGURE 4.4 Displacement vectors.
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128 Handbook of Thermal Process Modeling of Steels
or in tensor notation dr
i
=u
i,j
r
j
. The tensor
u
i,j
=
@u
@x
@u
@y
@u
@z
@v
@x
@v
@y
@v
@z
@w
@x
@w
@y
@w
@z
_
¸
¸
¸
¸
¸
¸
_
_
¸
¸
¸
¸
¸
¸
_
(4:30)
is referred to as the relative displacement tensor. It is not difficult to prove that for rigid body motion
the relative displacement tensor u
i,j
is antisymmetric: u
i,j
=÷u
j,i
. If the relative displacement tensor
is decomposed into symmetric and antisymmetric parts
u
i,j
= «
ij
÷v
ij
=
1
2
u
i,j
÷u
j,i
_ _
÷
1
2
u
i,j
÷u
j,i
_ _
(4:31)
the strain tensor «
ij
represents pure deformation and rotation tensor v
ij
represents rigid body motion:
«
ij
=
@u
@x
1
2
@u
@y
÷
@v
@x
_ _
1
2
@u
@z
÷
@w
@x
_ _
1
2
@u
@y
÷
@v
@x
_ _
@v
@y
1
2
@v
@z
÷
@w
@y
_ _
1
2
@u
@z
÷
@w
@x
_ _
1
2
@v
@z
÷
@w
@y
_ _
@w
@z
_
¸
¸
¸
¸
¸
¸
¸
¸
_
_
¸
¸
¸
¸
¸
¸
¸
¸
_
(4:32)
v
ij
=
0
1
2
@u
@y
÷
@v
@x
_ _
1
2
@u
@z
÷
@w
@x
_ _
1
2
@v
@x
÷
@u
@y
_ _
0
1
2
@v
@z
÷
@w
@y
_ _
1
2
@w
@x
÷
@u
@z
_ _
1
2
@w
@y
÷
@v
@z
_ _
0
_
¸
¸
¸
¸
¸
¸
¸
¸
_
_
¸
¸
¸
¸
¸
¸
¸
¸
_
(4:33)
Strain components «
11

x
; «
22

y
; and «
33

z
are normal strains, while «
12

xy
; «
13

xz
; and
«
23

yz
are shear strains (Figure 4.5).
As for stress, it is possible to define principal strains, which correspond with principal planes
and principal direction. The principal planes are three mutually orthogonal planes where only
normal strains exist. The roots of cubic equation are the solution for three principal strains:
«
3
÷I
/
1
«
2
÷I
/
2
« ÷I
/
3
= 0 (4:34)
x
y
A
B
D
C



u
e
xy
e
yx
FIGURE 4.5 Angular distortion.
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Mechanical Metallurgy of Thermal Processing 129
Invariants appearing in a characteristic cubic equation are
I
/
1
= «
x
÷«
y
÷«
z
I
/
2
= «
2
xy
÷«
2
yz
÷«
2
zx
÷ «
x
«
y
÷«
y
«
z
÷«
z
«
x
_ _
I
/
3
= «
x
«
y
«
z
÷2«
xy
«
yz
«
zx
÷ «
x
«
2
yz
÷«
y
«
2
zx
÷«
z
«
2
xy
_ _
(4:35)
The orientation of principal strains can be determined from
«
x
÷« ( )l ÷«
xy
m ÷«
xz
n = 0
«
xy
l ÷ «
y
÷«
_ _
m ÷«
yz
n = 0
«
xz
l ÷«
yz
m ÷ «
z
÷« ( )n = 0
(4:36)
where l, m, and n are direction cosines of the principal strain plane. In analogy to the definition of
stresses at the point, maximum shearing strains can be determined by
g
1
= ±
1
2
«
2
÷«
3
( )
g
2
= ±
1
2
«
1
÷«
3
( )
g
3
= ±
1
2
«
1
÷«
2
( )
(4:37)
Octahedral shear strain can be calculated in terms of principal strains
g
2
oct
=
1
9
«
1
÷«
2
( )
2
÷ «
2
÷«
3
( )
2
÷ «
3
÷«
1
( )
2
_ _
(4:38)
or in terms of actual strains:
g
2
oct
=
1
9
«
x
÷«
y
_ _
2
÷ «
y
÷«
z
_ _
2
÷ «
z
÷«
x
( )
2
÷6 «
2
xy
÷«
2
yz
÷«
2
zx
_ _ _ _
(4:39)
Since the total strain involves both the volume or dilatational strain and shape or deviatoric strain,
the strain tensor can be decomposed into a spherical strain tensor, which represents volumetric
strain, and deviatoric strain tensor «
/
ij
, which represents the distortional strain.
«
ij
= «
/
ij
÷«
H
d
ij
(4:40)
where «
H
=1=3 («
1
÷«
2
÷«
3
). The change in volume per unit volume is
DV
V
= 1 ÷«
1
( ) 1 ÷«
2
( ) 1 ÷«
3
( ) ÷1 (4:41)
and after neglecting products of the strains for small strains:
DV
V
= «
1
÷«
2
÷«
3
= «
x
÷«
y
÷«
z
= 3«
H
(4:42)
Gur/Handbook of Thermal Process Modeling of Steels 190X_C004 Final Proof page 130 1.11.2008 2:46am Compositor Name: JGanesan
130 Handbook of Thermal Process Modeling of Steels
The deviatoric strain tensor is
«
/
ij
=
«
x
÷«
H
«
xy
«
xz
«
xy
«
y
÷«
H
«
yz
«
xz
«
yz
«
z
÷«
H
_
_
_
_
(4:43)
The invariants of the deviatoric strain tensor are
J
/
1
= 0
J
/
2
=
1
3
I
/2
1
÷3I
/
2
_ _
J
/
3
=
1
27
2I
/
3
1
÷9I
/
1
I
/
2
÷27I
/
3
_ _
(4:44)
Since the three displacements u, v, and w are defined by six equations in terms of strain tensor
components, strains must satisfied equations of compatibility in order that the displacements be
continuous functions of the coordinates:
@
2
«
x
@y
2
÷
@
2
«
y
@x
2
= 2
@
2
«
xy
@x@y
@
2
«
y
@z
2
÷
@
2
«
z
@y
2
= 2
@
2
«
yz
@y@z
@
2
«
z
@x
2
÷
@
2
«
x
@z
2
= 2
@
2
«
xz
@x@z
@
@x
÷

yz
@x
÷

zx
@y
÷

xy
@z
_ _
=
@
2
«
x
@y@z
@
@y
÷

zx
@y
÷

xy
@z
÷

yz
@x
_ _
=
@
2
«
y
@z@x
@
@z
÷

xy
@z
÷

yz
@x
÷

zx
@y
_ _
=
@
2
«
z
@x@y
(4:45)
4.2.3 STRESS–STRAIN RELATIONS IN THE ELASTIC RANGE
The relation between stress and strain for an isotropic material, including thermal strains, and using
the tensor notation, can be expressed as
«
ij
=
1
2m
s
ij
÷d
ij
n
E
Q÷aT
_ _
(4:46)
or in engineering notation:
«
x
=
1
E
s
x
÷n s
y
÷s
z
_ _ _ ¸
÷aT
«
y
=
1
E
s
y
÷n s
x
÷s
z
( )
_ ¸
÷aT
«
z
=
1
E
s
z
÷n s
x
÷s
y
_ _ _ ¸
÷aT
«
xy
=
1
2m
t
xy
=
1 ÷n
E
t
xy
Gur/Handbook of Thermal Process Modeling of Steels 190X_C004 Final Proof page 131 1.11.2008 2:46am Compositor Name: JGanesan
Mechanical Metallurgy of Thermal Processing 131
«
yz
=
1
2m
t
yz
=
1 ÷n
E
t
yz
«
zx
=
1
2m
t
zx
=
1 ÷n
E
t
zx
(4:47)
Solved for the stresses the relation between stress and strain is
s
ij
= 2m «
ij
÷d
ij
aT
_ _
÷d
ij
l u ÷3aT ( ) (4:48)
where
E is the elastic modulus
n is the Poisson’s ratio
a is the coefficient of linear thermal expansion
T is the temperature above some arbitrary reference temperature
l and m are the Lame’s constants related to E and n by the relations
l =
nE
1 ÷n ( ) 1 ÷2n ( )
(4:49)
m = G =
E
2 1 ÷n ( )
(4:50)
where G is the shear modulus, and
Q = s
x
÷s
y
÷s
z
= I
1
(4:51)
u = «
x
÷«
y
÷«
z
= I
/
1
(4:52)
The relation between deviatoric strain and deviatoric stress tensors is
«
/
ij
=
1
2m
s
/
ij
(4:53)
If external forces deform some body, the accumulated elastic strain energy per unit volume is
U =
1
2
s
ij
«
ij
(4:54)
Substituting Equation 4.48 into Equation 4.54, the elastic strain energy can be expressed as
U = m«
ij
«
ij
÷
l
2
u
2
÷
2m ÷3l
2
aTu (4:55)
Equation 4.55 can be written as
U =
2m ÷3l
6
I
/2
1
÷3aTI
/
1
_ _
÷2mJ
/
2
(4:56)
The first term in Equation 4.56 is the energy of the volume changing or dilatation, and the
second term is the energy of shape changing or deviation. The energy of deviation can be
expressed by
Gur/Handbook of Thermal Process Modeling of Steels 190X_C004 Final Proof page 132 1.11.2008 2:46am Compositor Name: JGanesan
132 Handbook of Thermal Process Modeling of Steels
U
d
= 2mJ
/
2
= 3mg
2
oct
=
1
2m
J
2
=
3
4m
t
2
oct
(4:57)
To solve an elastic problem, the stresses and the strains that will satisfy the equilibrium equations,
the compatibility equations, and the boundary conditions have to be found. The stresses have to be
related to the strains through the stress–strain relations. These equations can be reduced to three
equations, involving only the displacement u
i
:
m\
2
u
i
÷ l ÷m ( )u
,i
÷F
i
= 0 (4:58)
where
\
2
is the Laplacian operator
F
i
are the body forces
Invariant u can be written as
u =
@u
@x
÷
@v
@y
÷
@w
@z
(4:59)
4.2.4 YIELDING CRITERIA
From the viewpoint of design, plasticity is concerned with predicting the maximum load that can be
applied to a body without causing yielding, or predicting the dilatation and angular distortions of the
purposely stressed member into the plastic region. Resistance to the failure due to excessive plastic
deformation is usually defined by the yield resistance, which must be used with an adequate yield
criterion.
The yield criterion depends on the state of stress at the point. The criterion for initial yield at
which a material will start yielding can be written as
f s
ij
_ _
= s
s
(4:60)
Equation 4.60 represents a hypersurface in the six-dimensional stress space. Points on this hypersur-
face represent a stress states at which yielding can begin. The surface described by Equation 4.60 in
the stress space is called the yield surface and the function is called the yield function. For an
isotropic material, the yield criterion must be independent of the choice of axes, that is, f(s
ij
) must
be an invariant function. Since experimental observations give that pure hydrostatic pressure does
not cause yielding, Equation 4.60 can be expressed by principal stress deviators:
g s
/
1
, s
/
2
, s
/
3
_ _
= s
s
(4:61)
or by the stress deviators invariants:
h J
2
, J
3
( ) = s
s
(4:62)
For a perfectly plastic material, the yield surface remains constant. The yield stress is rising in the
work-hardened material. If the work-hardened material is unloaded and then loaded again, add-
itional yielding will not occur until the new value of s
s
in Equation 4.60 is achieved. The function
s
s
is then the strain-hardening function and will depend on the complete previous stress and strain
history of the material and its strain-hardening properties [11].
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Mechanical Metallurgy of Thermal Processing 133
At present, there are two generally accepted criteria for predicting the onset of yielding in
ductile metals: distortion energy theory and maximum shear stress theory.
The distortion energy theory or the von Mises yield criterion presumes that yielding begins
when the distortion energy equals the distortion energy at yield in uniaxial tension:
U
d
=
1
2m
J
2
=
3
4m
t
2
oct
(4:63)
At the yield point in uniaxial tension, the second invariant of the deviatoric stress is
J
2
=
1
3
s
2
Y
(4:64)
where s
Y
is the yield stress in uniaxial tension test. The yield condition can be written as
1
2
s
1
÷s
2
( )
2
÷ s
2
÷s
3
( )
2
÷ s
3
÷s
1
( )
2
_ _
= s
2
Y
(4:65)
A distortion energy theory plot for biaxial case is shown in Figure 4.6. This criterion shows good
agreement with experimental observations and is often used by designers.
Maximum shear stress theory, or Tresca criterion, assumes that the yielding will occur when the
maximum shear stress reaches the value of the maximum shear stress at yield in uniaxial tension test
1=2s
Y
, that is, when any one of the following conditions is reached.
s
1
÷s
2
= ±s
Y
s
2
÷s
3
= ±s
Y
s
3
÷s
1
= ±s
Y
(4:66)
A plot illustrating Tresca criterion for the case of biaxial stress is shown in Figure 4.6. The Tresca
criterion shows good agreement with experimental observations.
s
2
Distortion energy
theory
Maximum shear
stress theory
s
1
s
Y
s
2
−s
Y
−s
Y
FIGURE 4.6 Plots of yield criteria in s
1
s
2
plane.
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134 Handbook of Thermal Process Modeling of Steels
4.2.5 STRESS–STRAIN RELATIONS IN THE PLASTIC RANGE
In the plastic range the strains are not generally uniquely determined by the stresses, they depend on
the history of loading. Figure 4.7 shows a typical stress–strain curve for a uniaxial stressed
specimen.
The true stress and strain values have to be calculated in respect of the actual cross-sectional
area S and the actual specimen length L:
s
true
=
F
S
; «
true
=
_
dL
L
= ln
L
L
0
= ln
S
0
S
(4:67)
where
S
0
is the original cross-sectional area
L
0
is the original length
The true stress–true strain diagram is also known as flow diagram. For loading in the plastic range,
which is beyond the initial yield point s
Y
, the total strain consists of elastic and plastic strain. On
unloading to a point of zero stress, a permanent deformation exists. For small strains, it can be
accepted that total strain is [12]
« = «
e
÷«
p
(4:68)
After unloading to a state of zero stress, elastic strain «
e
decreases to zero and only plastic strain «
p
remains after the load is removed. On subsequent reloading a new yield point will be established
whose value is greater than the original yield stress. The plastic strain does not occur until the
original stress–strain curve is reached. This effect is known as stress hardening. Further loading
continues along the original stress–strain curve. For many metal materials and many other engin-
eering materials it is common for the behaviors in the elastic range to be linear. In the following
developments of stress–strains relations linear elastic behavior is presumed to be in the elastic range
and it is accepted that elastic and plastic strains are additive Equation 4.68.
The total strains should be obtained by integration or summation of differentials or increments
of elastic and plastic strain, which are computed throughout the whole loading history.
Strain
S
t
r
e
s
s
True stress-true strain curve
e
p
FIGURE 4.7 Stress–strain curves.
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Mechanical Metallurgy of Thermal Processing 135
The equations relating the increments of total strain to the stress deviations are given by the
Levy–Mises equations:

x
s
/
x
=

y
s
/
y
=

z
s
/
z
=

xy
t
xy
=

yz
t
yz
=

zx
t
zx
= dl (4:69)
In these equations, the elastic strains are ignored and these equations can be applied to problems of
large plastic flow. In the elastic–plastic regions, it is a necessary to consider both elastic and plastic
strain. The generalized equations that include both the elastic and plastic components are known as
the Prandtl Reuss equations. In Prandtll–Reuss equations, it is assumed that the plastic strain
increment is proportional to the instantaneous deviatoric stress:

p
x
s
/
x
=

p
y
s
/
y
=

p
z
s
/
z
=

p
xy
t
xy
=

p
yz
t
yz
=

p
zx
t
zx
= dl (4:70)
In Equation 4.70 the increments of plastic strain depend only on the current values of the deviatory
stress state:

p
ij
= dls
/
ij
(4:71)
Equation 4.71 can be written in terms of the actual stresses as

p
x
=
2
3
dl s
x
÷
1
2
s
y
÷s
z
_ _
_ _

p
y
=
2
3
dl s
y
÷
1
2
s
z
÷s
x
( )
_ _

p
z
=
2
3
dl s
z
÷
1
2
s
x
÷s
y
_ _
_ _

p
xy
= dlt
xy

p
yz
= dlt
yz

p
zx
= dlt
zx
(4:72)
In Equation 4.72 the relationship between the ratios of plastic strain increments in the different
directions is given as functions of actual stresses and the constant dl. From Equation 4.70 it
follows that

p
x
÷d«
p
y
_ _
2
÷ d«
p
y
÷d«
p
z
_ _
2
÷ d«
p
z
÷d«
p
x
_ _
2
÷6 d«
p
xy
_ _
2
÷6 d«
p
yz
_ _
2
÷6 d«
p
zx
_ _
2
= (dl)
2
s
x
÷s
y
_ _
2
÷ s
y
÷s
z
_ _
2
÷ s
z
÷s
x
( )
2
÷6t
2
xy
÷6t
2
yz
÷6t
2
zx
_ _
(4:73)
or from Equations 4.21 and 4.39:
dg
p
oct
= dlt
oct
(4:74)
The constant dl is equal:
dl =
dg
p
oct
t
oct
(4:75)
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136 Handbook of Thermal Process Modeling of Steels
In theory of plasticity it is common to express the constant dl by equivalent or effective stress s
e
and equivalent or effective plastic strain increment d«
p
:
dl =
3
2

p
s
e
(4:76)
where
s
e
=
3
ffiffiffi
2
_ t
oct
=
1
ffiffiffi
2
_ s
x
÷s
y
_ _
2
÷ s
y
÷s
z
_ _
2
÷ s
z
÷s
x
( )
2
÷6 t
2
xy
÷t
2
yz
÷t
2
zx
_ _ _ _
1=2
(4:77)
and

p
=
ffiffiffi
2
_
dg
oct
=
ffiffiffi
2
_
3

p
x
÷d«
p
y
_ _
2
÷ d«
p
y
÷d«
p
z
_ _
2
÷ d«
p
z
÷d«
p
x
_ _
2
_
÷6 d«
p
xy
_ _
2
÷6 d«
p
yz
_ _
2
÷6 d«
p
zx
_ _
2
_
1=2
(4:78)
Equation 4.71 becomes

p
ij
=
3
2

p
s
e
s
/
ij
(4:79)
For practical use of Equation 4.79 the relations between equivalent stress and equivalent strain have
to be determined experimentally, preferably using the uniaxial tension test. The equivalent stress s
e
and equivalent plastic strain increment d«
p
can be defined based on a true stress–strain curve for
uniaxial tension test, substituting components of stresses and strains for uniaxial tension test in
Equations 4.77 and 4.78:
s
e
= s
x

p
= d«
p
x
(4:80)
Since for uniaxial stress state yielding begins at the point where s
x
=s
Y
, the equivalent stress is
equal to the von Mises yield function, and it is seen that Prandtl–Reuss assumptions imply the von
Mises yield criterion.
The general stress–strain relations for any yield criterion are based on a unified approach will be
expressed as follows [8,13–15]. To obtain general stress–strain relations in the plastic range the
precise definition of work hardening is required. Work hardening implies that for such added
stresses a positive work will be done, and moreover, that there is no additional useful net energy
over the elastic energy that can be extracted from the material after removal of acting stresses.
A mathematical definition of work hardening can be written due to Drucker [13]:
ds
ij

e
ij
÷d«
p
ij
_ _
> 0
ds
ij

p
ij
_ 0
(4:81)
If h(s
ij
) is the loading function, a further plastic deformation takes place for work-hardening material if
@h
@s
ij
ds
ij
> 0 (4:82)
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Mechanical Metallurgy of Thermal Processing 137
Loading function h can depend on the stress and strain history. Furthermore, linear relation between
infinitesimals of stress and plastic strain can be assumed:

p
ij
= C
ijkl
ds
kl
(4:83)
In this case the superposition principle is valid for stress and strain increments, and the increment of
stress d s
kl
in plastic range can be decomposed into two parts, ds
I
kl
, which produces no plastic flow
and ds
II
kl
, which produces plastic flow:
ds
kl
= ds
I
kl
÷ds
II
kl
(4:84)
Since increment ds
I
kl
produces no plastic work,
@h
@s
kl
ds
I
kl
= 0 (4:85)
and increment ds
II
kl
is proportional to the gradient of h(s
ij
):
ds
II
kl
= D
@h
@s
kl
(4:86)
where D>0 is scalar, and since
@h
@s
kl
ds
kl
=
@h
@s
kl
ds
II
kl
(4:87)
scalar D can be written as
D =
@h=@s
kl
@h=@s
mn
( ) @h=@s
mn
( )
ds
kl
(4:88)
Since every component of d«
p
ij
is proportional to D, Equation 4.87 gives

p
ij
= g
ij
@h
@s
kl
ds
kl
(4:89)
where g
ij
depends on the stress and strain history. From Equation 4.81 it follows that
ds
I
ij

p
ij
= ds
I
ij
g
ij
@h
@s
kl
ds
kl
= 0 (4:90)
and
ds
I
ij
g
ij
= 0 (4:91)
Equation 4.85 gives
g
ij
= G
@h
@s
ij
(4:92)
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138 Handbook of Thermal Process Modeling of Steels
where G is a scalar that depends on the stress and strain history. The general stress–strain relation is
derived by substituting Equation 4.92 into Equation 4.89:

p
ij
= G
@h
@s
ij
@h
@s
kl
ds
kl
(4:93)
or

p
ij
= G
@h
@s
ij
dh (4:94)
For the von Mises yield criterion:
h = J
2
=
1
6
s
1
÷s
2
( )
2
÷ s
2
÷s
3
( )
2
÷ s
3
÷s
1
( )
2
_ _
(4:95)
@h
@s
1
=
2
3
s
1
÷
1
2
s
2
÷s
3
( )
_ _
(4:96)
Then,

p
1
=
2
3
dl s
1
÷
1
2
s
2
÷s
3
( )
_ _
(4:97)
where dl =G dh, which is in accordance with Prandtl–Reus equations.
For the Tresca yield condition, if the maximum principal stress s
1
and minimum principal stress
s
3
are known:
h =
1
2
s
1
÷s
3
( ) (4:98)
@h
@s
1
=
1
2
;
@h
@s
2
= 0;
@h
@s
3
= ÷
1
2
(4:99)
Then,

p
1
=
1
2
dl; d«
p
2
= 0; d«
p
3
= ÷
1
2
dl (4:100)
For practical use of Equation 4.94 the relation between equivalent stress (function of stresses) and
equivalent strain (function of strains) has to be determined experimentally, preferably using the
uniaxial tension test. Since in uniaxial tension the yielding follows the stress–strain curve in the
uniaxial tension test, it is reasonable to accept the true flow stress as equivalent stress and the true
strain as equivalent strain. Values of stress and strain for some other stress states can be found by
assuming that strain hardening effect depend only on the total plastic work and it is independent of
strain path. In this case the stress and increment of strain can be defined by the equivalence of
increment of plastic work. An increment of plastic work can be written as
dW
p
= s
/
ij

p
ij
= s
e

p
(4:101)
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Mechanical Metallurgy of Thermal Processing 139
and

p
=
s
/
ij

p
ij
s
e
(4:102)
For von Mises yield criterion it follows that

p
=
ffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
2
3

p
ij

p
ij
_
(4:103)
which agrees with Equation 4.78, and for Tresca criterion, if h =s
1
÷s
3
and s
1
>s
2
>s
3
:

p
= d«
p
1
(4:104)
Although Equation 4.103 is derived for h =J
2
, it is reasonable to use it for nearly any h(J
2
J
3
) [8].
Substituting Equation 4.94 into Equation 4.103 gives
G dh =
ffiffiffi
3
2
_

p
ffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
@h=@s
ij
_ _
@h=@s
ij
_ _
_ (4:105)
and the general stress–strain equation is [8,15]

p
ij
=
ffiffi
3
2
_
@h=@s
ij
_ _

p
ffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
@h=@s
mn
( ) @h=@s
mn
( )
_ (4:106)
or for von Mises yield criterion where h =J
2
:

p
ij
=
ffiffiffi
3
2
_
s
/
ij
s
e

p
(4:107)
Since the plastic deformation depends on stress and strain history, to define the total plastic strain
components, it is necessary to integrate the infinitesimals of plastic strain over the actual loading
path. If the total loading path is divided into N increments of load, the total strains at the end of the
mth increment can be written with thermal strains as [8]
«
ij
~
1
2m
s
ij
÷d
ij
n
E
Q÷aT
_ _
÷

m÷1
k=1

p
ij,k
÷D«
p
ij,m
(4:108)
The fourth term on the right-hand side of Equation 4.108 is the plastic strain accumulated in the first
mth ÷1 increments of the load, and the fifth term is the plastic strain due to the mth increment of the
load. The plastic strain increments for the current or mth increment of the load for the von Mises
criterion is

p
ij
=
3
2

p
s
e
s
/
ij
(4:109)
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140 Handbook of Thermal Process Modeling of Steels
where

p
=
ffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
2
3

p
ij

p
ij
_
(4:110)
Values of D«
p
and s
e
are related to each other through the uniaxial tensile true stress–true strain
curve (Figure 4.7).
The displacements, the stresses, and the strains have to be determined to solve an elastic–plastic
problem. There are 15 unknowns, but there are 15 equations: the three equilibrium equations, the six
equations relating displacements with strains, and the six constitutive equations relating strains with
stresses. These equations are independent of the material properties and will hold irrespective of
whether the body behaves elastically or whether plastic flow occurs. The difference between the
elastic problem and the plastic problem occurs in the nature of the stress–strain relations. As was
shown for elastic problems these equations can be reduced to three equations, involving only the
displacements.
In order to carry out such calculations in thermal processes it is necessary to know the material
properties, that is, yield stress, work-hardening coefficient, coefficient of expansion, Young’s
modulus, and Poisson’s ratio in terms of temperature.
4.3 FRACTURE
Fracture destroys the cohesion of a material by creating a surface within the material. The risk of
fracture can be predicted using adequate fracture criteria based on relevant mechanical properties
determined by short- or longtime tests. Since excessive plastic deformation occurs before ductile
fracture, prevention of excessive plastic deformation usually means prevention of ductile fracture,
but in brittle conditions the maximum stress has to be less than the critical stress for brittle fracture.
The critical stress for brittle fracture is a function of both material crack resistance and the nature of
existing cracks. Since high-strength materials have a low crack resistance, that is, low fracture
toughness, the conventional design criteria are nonadequate when these cracks exist. The occurrence
of low-stress fracture in high-strength materials persuaded the development of fracture mechanics.
Fracture mechanics considers the calculations of strength as a function of crack size or answers
questions such as the following: What is the maximum crack size that a material can sustain safely?
What is the strength of a structure as a function of crack size? How does the crack size relate to the
applied loads? What is the critical load required to extend a crack of known size, and is the crack
extension stable or unstable? How does the crack size increase as a function of time? How long does
it take for a crack to grow to the critical size [2].
Progressive fracture can occur in parts that are subjected to static or alternating stresses.
Fractures that occur under static loads are referred to as delayed and creep fractures [16]. Fractures
under alternating loads are referred to as fatigue fractures.
This section attempts to provide a basic understanding of the fracture phenomenon, which is
discussed in greater detail in Refs. [2,4,5,17].
4.3.1 STRESS AT A CRACK TIP
A crack in a material can be stressed in three different modes (Figure 4.8). Normal stresses result in
an increase in the opening-mode denoted as mode I. The displacements in the crack surfaces
are perpendicular to the plane of the crack. In mode II or in sliding-mode the displacement of the
crack surface is in the plane of the crack and perpendicular to the leading edge of the crack. In mode
III or in tearing-mode, crack surface displacements are in the plane of the crack and parallel to
the leading edge of the crack. The superposition of the three modes describes the general case of
cracking [2].
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Mechanical Metallurgy of Thermal Processing 141
Fracture stress s
f
in brittle condition decreases with decreasing radius r in the vicinity of a hole
until a limiting radius r
0
[18]. Below radius r
0
, fracture stress is approximately constant. The effect
of the notch radius r on the fracture stress s
f
is shown in Figure 4.9.
Stresses in the vicinity of the transverse crack (r =0) of length 2a in an infinite plate plane
subjected to a tensile stress at the infinity are equal (Figure 4.10) [19,20]:
s
x
= s
ffiffiffiffiffi
a
2r
_
cos
u
2
1 ÷sin
u
2
sin
3u
2
_ _
s
y
= s
ffiffiffiffiffi
a
2r
_
cos
u
2
1 ÷sin
u
2
sin
3u
2
_ _
t
xy
= s
ffiffiffiffiffi
a
2r
_
sin
u
2
cos
u
2
cos
3u
2
s
z
= 0 (plane stress)
s
z
= n s
x
÷s
y
_ _
(plane strain)
(4:111)
Mode I
opening-mode
Mode II
opening-mode
Mode III
opening-mode
III II
I
FIGURE 4.8 Modes of cracking.
F
r
a
c
t
u
r
e

s
t
r
e
s
s
,

s
f
r
0
Notch radius, r
FIGURE 4.9 Effect of the notch radius (schematically).
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142 Handbook of Thermal Process Modeling of Steels
Equation 4.111 is valid only for small r compared to the crack size. Each term of Equation 4.111
represents the first term of the general solution f
ij
(u). The distribution of the stress s
y
as a function of
r at u =0 is illustrated in Figure 4.11.
Generally, the stress and strain fields at the crack tip can be defined by the factor K
I
known as
stress intensity factor:
s
ij
=
K
I
ffiffiffiffiffiffiffiffi
2pr
_ f
ij
(u) with K
I
= s
ffiffiffiffiffiffi
pa
_
(4:112)
where the subscript I stands for mode I.
Equations 4.111 and 4.112 are an elastic solution, which allows for the stresses to become
infinite at the crack tip. In reality plastic deformation taking place at the crack tip keeps the stresses
finite. The size of the crack tip plastic zone can be determined using some of the yield criteria.
Crack extension occurs when the stresses and strains at the crack tip reach a critical value. This
means that fracture must be expected to occur when K reaches a critical value K
Ic
. The critical stress
intensity factor K
Ic
can be accepted as a material parameter and it is equal:
K
Ic
= s
c
ffiffiffiffiffiffi
pa
_
(4:113)
If the K
Ic
value is known, the fracture strength of cracks of any size in the same material can be
predicted. For a specimen of finite size the stress intensity factor can be expressed by
K
I
= Ys
ffiffiffiffiffiffi
pa
_
(4:114)
2a
y
s
x
q
r
t
xy
s
y
s
x
t
yx
dx
d
y
FIGURE 4.10 Crack in an infinite plate.
σ
y
x
2a
FIGURE 4.11 Stress distribution at the crack tip.
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Mechanical Metallurgy of Thermal Processing 143
where Y is the parameter that depends on the specimen and crack geometry. A consistent K
Ic
can be
determined for a plane strain condition where it does not depend on plate thickness. For that reason
K
Ic
is referred to as plane strain fracture toughness. High-strength materials usually have low
fracture toughness. Typical values of the fracture toughness of some metal alloys are given in
Table 4.1.
4.3.2 GRIFFITH THEORY OF BRITTLE FRACTURE
The basic equations of fracture mechanics have already been developed in 1921 by Griffith [21].
Griffith recognized that crack propagation would occur if the energy released upon crack growth is
sufficient to provide all the energy that is required for crack growth:
dU
da
=
dW
da
(4:115)
where
U is the elastic energy
W is the energy required for crack growth
The term dU=da per infinite cracked plate of unit thickness is (Figure 4.10)
dU
da
=
2ps
2
a
E
(4:116)
where E is the Young’s modulus. Term dU=da can be replaced by 2G:
G =
ps
2
a
E
(4:117)
G is the so-called elastic energy release rate per crack tip or the crack driving force. The energy
consumed in crack propagation is specified by R=dW=da, which is referred to as the crack resistance.
If R is a constant, the catastrophic crack growth occurs when G exceeds a certain critical value G
Ic
:
ps
2
c
a
E
= G
Ic
or s
c
=
ffiffiffiffiffiffiffiffiffiffi
EG
Ic
pa
_
(4:118)
The energy criterion Equation 4.118 is equivalent to the stress criterion Equation 4.113. Griffith
derived his equation for glass, which is a very brittle material, and he assumed that R consists just of
surface energy. In ductile materials, such as metals, much work is dissipated in producing a plastic
TABLE 4.1
Fracture Toughness of High-Strength Materials
Material
Yield Strength,
s
Y
MPa
Fracture Toughness,
K
Ic
MPa m
1=2
Carbon steel 240 220
Maraging steel 2200 50
Bainitic steel 1450 65
High-temperature steel 350 200
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144 Handbook of Thermal Process Modeling of Steels
zone at the crack tip. For metals the surface energy is so small that it can be neglected and R is
mainly equal to plastic energy [22].
4.3.3 CRACK OPENING DISPLACEMENT
The linear elastic fracture mechanics concept can be used if the size of the crack tip plastic zone is
small compared to the size of the crack. Since plastic zone size is proportional to K
I
=s
Y
, the linear
elastic fracture mechanics is not usually available for low yield strength materials. Cottrell [23] and
Wells [24] independently introduced the concept of a critical crack opening displacement (COD) as
a fracture criterion for the study of crack initiation in situations where significant plastic deformation
precedes fracture (Figure 4.12).
In the COD concept, crack extension can take place when the material at the crack tip has
reached a critical strain. Since the crack tip strain is related to the COD, it is assumed that crack
extension will begin when the COD reaches some critical value [2]. A measure of the amount of
crack tip plastic strain is the separation of the crack faces or crack tip opening displacement
(CTOD), usually denoted by d (Figure 4.12). It is accepted that CTOD is a material constant,
independent of specimen geometry and crack length. Criterion COD is equivalent to the K
Ic
and G
Ic
criterions in the case of linear elastic fracture mechanics. General relations between the CTOD
denoted by d, and K
I
and G
I
are:
d =
G
I
ls
Y
=
K
2
I
1 ÷n
2
( )
Els
Y
(4:119)
where factor l depends on the stress state and increases with increasing plane strain conditions
1 _ l _ 2. Critical stress can be expressed in terms of critical CTOD, denoted by d
c
:
s
c
=
1
Y
ffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
lEs
Y
pa
d
c
_
(4:120)
CTOD can be determined indirectly by measuring the COD at x =0 Figure 4.12, denoted by D:
d =
ffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
D ÷
16s
2
E
2
a
2
_
(4:121)
Disadvantage of the COD concept arises from the difficulty to involve a critical value of COD in
fracture stress calculation. Critical COD is primarily a comparative toughness value for high
toughness materials.
0
2a
y
D
Plastic
zone
d
x
FIGURE 4.12 Crack opening displacement.
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Mechanical Metallurgy of Thermal Processing 145
4.3.4 J-INTEGRAL
Exact calculation of the effect of plasticity on energy release rate can be done by J-integral [25,26]:
J =
_
G
W dy ÷T
@u
@x
ds
_ _
(4:122)
where
G is the closed contour of an area in a stressed material (Figure 4.13)
T is the tension vector perpendicular to G in an outside direction
u is the displacement in x-direction
ds is an element of G
Moreover, W is the strain energy per unit volume. For the elastic case, in polar coordinates (r, u)
J = r
_
p
÷p
W(r, u) cos u ÷T(r, u)
@u
@x
(r, u)
_ _
du (4:123)
Solution of Equation 4.122 leads to
J = G (4:124)
The criterion for crack initiation under opening-mode loading is
J = J
Ic
(4:125)
where J
Ic
is a material property for a given thickness under specified environmental conditions. In
the elastic case it follows that
J
Ic
= G
Ic
=
1 ÷n
2
E
K
2
Ic
(4:126)
J-integral is a generalized definition for the energy release rate, which can be applied if there is
substantial crack tip plasticity.
4.3.5 STRAIN ENERGY DENSITY FAILURE CRITERION
Yielding and fracture are unique features of material damage and in energy density criterion they are
treated simultaneously by a unique failure criterion. The strain energy density (SED) criterion was
G
A
C
T
B
y
x
ds
FIGURE 4.13 Definition of J-integral.
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146 Handbook of Thermal Process Modeling of Steels
the generalized failure criterion developed by Sih [27,28]. The basic measure in the SED
criterion is the density dW=dV. The energy per unit volume referred to as the SED function
dW=dV is defined by
dW
dV
=
_
«
ij
0
s
ij

ij
÷f (DT, DC) (4:127)
where
s
ij
and «
ij
are the stress and strain components
f(DT, DC) takes the influence of temperature and moisture concentration on SED
According to the total energy theory referred to as Beltrami–Haigh theory, and distortional energy
theory referred to as von Mises or Hubert–von Mises–Hencky theory, failure in a material by
yielding occurs when the total, or the distortional, strain energy per unit volume absorbed by the
material equals the energy per unit volume stored in the material loaded in uniaxial tension at yield.
Usually, both the dilatational and the distortional part of SED play a role in the material damage
process and they both have to be taken into account for a complete description of material damage.
It is expected that SED varies from one location to another (Figure 4.14).
The SED function dW=dV decays with distance r from the crack tip. The SED function dW=dV
can be expressed by [27]
dW
dV
=
S
r
(4:128)
where
S is the SED factor
r is the distance from the crack tip to the site of possible failure initiation, which can be
inclusion, void, etc.
d
W
/
d
V
(dW/dV)
c
= constant
r
r
FIGURE 4.14 Change of SED with a distance from crack tip.
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Mechanical Metallurgy of Thermal Processing 147
The SED criterion is stated in terms of three basic hypotheses:
1. The location of the fracture corresponds with the location of relative minimum SED,
(dW=dV)
min
, and yielding corresponds with relative maximum SED (dW=dV)
max
.
2. Fracture occurs when (dW=dV)
min
reaches its respective critical value, and yielding
occurs when (dW=dV)
max
reaches its respective critical value.
3. The crack growth increments r
1
, r
2
, . . . , r
j
, . . . , r
c
during stable crack growth satisfy the
equation
dW
dV
=
S
1
r
1
=
S
2
r
2
= =
S
j
r
j
= =
S
c
r
c
(4:129)
Unstable fracture or yielding occurs when the critical ligament size r
c
is reached. Thus, crack
initiation occurs when S =S
c
. Critical value of SED factor S
c
is a material property and characterizes
the fracture resistance of the material:
S
c
= r
c
dW
dV
_ _
c
(4:130)
In some cases, it is suitable to predict the critical value of SED factor S
c
through the uniaxial true
stress–true strain diagram. For the general case of an opening-mode, SED factor S is in relation with
stress intensity factor K
I
:
S =
(1 ÷n)(1 ÷2n)
2pE
K
I
(4:131)
The SED criterion is a general failure criterion, which can be applied in the solution of many
engineering problems: the static and dynamic crack problems; elastic and plastic problems; ductile
and brittle fracture; prediction of crack growth under mixed-mode loading; prediction of crack
initiation; slow stable crack growth and final separation; fracture at normal and elevated tempera-
ture; failures at different loading types, such as monotonic, cyclic, or residual stresses, etc. This
criterion is suitable for the design of thermal processes in which it is common that plastic
deformation and fracture occur simultaneously, and in which both nucleation and calescence of
damages in global and local range occur.
4.3.6 STATISTICAL NATURE OF FRACTURE
Mechanical properties of brittle materials show large variability, which requires the statistical
approach. For statistical analysis of mechanical behaviors of brittle materials, Weibull distribution
is most appropriate. The Weibull distribution for stresses s can be written as
p(s) = m
s ÷s
u
s
m
0
_ _
m÷1
e
÷ s÷s
u
( )=s
0
[ [
m
(4:132)
where
s
u
, s
0
, and m are Weibull parameters that are constant for a given population that has a
Weibull distribution:
s
u
is stress below which there is a zero probability of failure
s
0
is the characteristic strength that corresponds with 63.2% point
m is the Weibull modulus or slope parameter
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148 Handbook of Thermal Process Modeling of Steels
Parameter m characterizes the variability in strength of the material and is analogous to the standard
deviation. The three Weibull parameters can be obtained experimentally on a specimen with volume
V
0
equal to unity. In accordance with the weakest-link concept, the probability that fracture stress is
less or equal to s is
P(s) =
_
s
÷·
p(s)ds (4:133)
The probability of survival is
S(s) = 1 ÷P(s) (4:134)
The strength of brittle materials shows a size effect in which the strength decreases with increasing
volume of the specimen. The probability of survival of a specimen of volume V=nV
0
is
S(V) = S(s)
n
(4:135)
or
S(V) = exp ÷V
s ÷s
u
s
0
_ _
m
_ _
(4:136)
Equation 4.136 can be written in the form
ln ln
1
S(V)
_ _
= ln V ÷mln s ÷s
u
( ) ÷mln s
0
(4:137)
The risk of failure is
R(V) = 1 ÷exp ÷V
s ÷s
u
s
0
_ _
m
_ _
(4:138)
4.3.7 FATIGUE CRACK PROPAGATION
Under cyclic loads engineering components can fail at stresses that are less than short-time strength.
The stress intensity factor is a good measure of the stress and strain situation at the crack tip. Fatigue
crack propagation per cycle is usually in the relation with the stress intensity factor. The rate of
fatigue crack propagation per cycle da=dN can be expressed as:
da
dN
= f (DK) (4:139)
where DK=K
max
÷K
min
is the amplitude of the stress intensity factor, and K
min
=0. The load is
usually sinusoidal with constant amplitude and frequency. The crack propagation rate progres-
sively increases with increasing crack size. A typical plot of the characteristic shape of a
log(DK) – log(da=dN) fatigue crack growth rate curve is shown in Figure 4.15.
Three regions can be distinguished in Figure 4.15. In region I, da=dN decreases rapidly, and for
some materials there is a minimum value of the stress intensity factor amplitude under which no
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Mechanical Metallurgy of Thermal Processing 149
crack propagation takes place. In region II there is a linear log(DK) ÷log(da=dN) relation. Finally,
in region III the crack growth rate curve rises and the maximum stress intensity factor K
max
becomes
equal to the critical stress intensity factor K
c
leading to catastrophic failure.
In accordance with experimental results, the relation of Equation 4.139 can be written in
the form
da
dN
= C DK ( )
n
(4:140)
where C and n are constants. Values of n usually vary between 2 and 4. Equation 4.140 is one of the
most widely used fatigue crack propagation laws proposed by Paris and Erdogan [29] and is usually
referred to in the literature as the ‘‘Paris law.’’ If K
min
,= 0 the crack growth rate can be predicted by
da
dN
= f
1
K
max
, DK ( ) = f
2
R, DK ( ) (4:141)
where R is known as the cycle ratio:
R =
K
min
K
max
(4:142)
At the conventional fatigue test a specimen is held under fixed stress amplitude and each time the
maximum stress is held constant until the specimen fails. Tests may be performed at a number of
different values of stress to determine the S–N curve, but each time the maximum stress is held
10
0
10
−1
10
−2
10
250 500 1000
d
N
d
a
(
μ
m
/
c
y
c
l
e
)
ΔK (N/mm
3/2
)
I II III
FIGURE 4.15 Fatigue crack propagation.
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150 Handbook of Thermal Process Modeling of Steels
constant until the test is completed. However, there are many practical applications where cyclic
stress does not remain constant, but instead there are periods when the average cycle stress is either
above or below certain average design level. In this case, the linear cumulative damage rule, also
called Miner’s rule, can be used. This rule assumes that the total life of a part can be estimated by
adding up the percentage of life consumed by each overstress cycle. If n
1
, n
2
, . . . , n
k
represent the
number of cycles of operation at specific overstress levels and N
1
, N
2
, . . . , N
k
represent the life (in
cycles) at these same overstress levels, then

i=k
i=1
n
i
N
i
= 1 (4:143)
Many deviations from Miner’s rule have been observed, and numerous modifications to this
relationship have been proposed.
4.3.8 CREEP
The time dependent, progressive plastic deformation of a material at constant stress (or load) is
called creep. At elevated temperature the strength is very dependent on both strain rate and time of
exposure. A number of metals under these conditions behave as viscoelastic materials. Generally,
creep in engineering is significant at a temperature greater than half of melting temperature T
m
. An
idealized creep curve is shown in Figure 4.16.
A creep curve could be represented by the following empirical equation [30]:
« = «
0
÷«
t
1 ÷e
÷rt
( ) ÷ _ «
s
t (4:144)
where
t is the time
«
0
is the instantaneous strain on loading
«
t
is the limit for transient creep
r is the ratio of transient creep rate to the transient creep strain
_ «
s
is the steady-state creep rate
Primary
creep
Secondary creep Tertiary
creep
Fracture
S
t
r
a
i
n
Time
FIGURE 4.16 Schematic representation of creep curve.
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Mechanical Metallurgy of Thermal Processing 151
The first stage of creep, which is known as primary creep, represents a region of decreasing
creep rate. Primary creep is the predominant creep process at low temperatures and stresses. Primary
creep is a period of predominantly transient creep. In primary creep, creep resistance of the material
increases with its own deformation. The second stage of creep, known also as secondary creep, is
a period of nearly constant creep rate. For this reason, secondary creep is usually referred to as
steady-state creep. The third stage of creep, or tertiary creep, occurs at high stresses at high
temperatures. Tertiary creep occurs when there is an effective reduction in cross-sectional area
either because of necking or internal void formation. Third-stage creep is often associated with
metallurgical changes such as coarsening of precipitate particles, secondary recrystallization, or
diffusional changes in the phases [5].
Below one-half the melting point, transient creep predominates. A creep curve could be
represented by the following empirical equation:
_ « = At
÷n
/
(4:145)
where A and n
/
are the empirical constants. If n
/
=0, the creep rate is constant and Equation 4.145
represents steady-state creep. When n
/
=1, Equation 4.145 becomes
« = aln t (4:146)
where a is a constant. This is the logarithmic creep law found at low temperatures. Simplify by
assuming that creep is an activated process strain rate and can be expressed by an Arrhenius-type
equation
_ « = Ae
÷DH=RT
(4:147)
where
DH is the activation energy for the rate-controlling process
A is the coefficient that depends on the structure of the material, containing the frequency of
vibration of the flow unit and entropy change
T is the absolute temperature
R is the universal gas constant
Activation energy for creep is equal to the activation energy of the rate-controlling process,
which is a thermally activated process. Dislocation climb is the rate-controlling process in high-
temperature creep, and since dislocation climb undergoes diffusion of vacancies, activation energy
of the high-temperature creep is that for self-diffusion.
The creep equations can be developed from a model of the effect of stress on an activated creep
process. In order for the creep process to activate, an energy barrier shown in Figure 4.17 must be
overcome. The most applicable empirical equation for relating the steady-state creep rate to stress
and temperature is [5]:
_ «
s
= A(sinh aW)
n
/
e
÷Q=RT
(4:148)
The value of W depends on the applied stress, and can be expressed by
W = Vs (4:149)
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152 Handbook of Thermal Process Modeling of Steels
where V is the activation volume. The rate of creep strain can be expressed as
_ «
s
= Ae
÷(Q÷W)=RT
(4:150)
Creep strength at a given temperature can be defined as the stress that produces a steady-state creep
rate of a fixed amount. Moreover, it may be defined as the stress to cause a creep strain of a fixed
amount, usually of 1%. Rupture strength is the stress which cause rupture after some amount of time
defined as the rupture life. It is important to be able to extrapolate creep or stress–rupture data into
regions where data are not available [5]. More than 30 different parameters have been proposed for
the extrapolation of rupture data [30]. Mostly they are derived from the following:
P =
s
( log t=Q)÷log t
A
T ÷T
A
( )R
(4:151)
where
P is the parameter
T is the temperature
s is the stress
T
A,
t
A
, Q, and R are empirical constants
In high-temperature materials design, the Larson–Miller method is used very often:
P = f (s) = T( log t ÷25) (4:152)
Subcritical flow growth can occur by other mechanisms than fatigue or creep, for example, there are
stress corrosion cracking, delayed failure and so on. The classical approaches of the theory of
plasticity and fracture mechanics sometimes cannot be successfully applied in the prediction of the
progressive deterioration of material preceding the macroscopic fracture.
Recently, the theory of damage mechanics was applied for solving this kind of task [12]. The
theory of damage is concerned with all materials at low or high temperatures under any kind of load.
The damage represents discontinuities in the form of microcracks or cavities. Microcracks and
cavities that constitute the damage leave traces of different forms in a damaged material. In volume
element of a damaged material, which is sufficiently large size with respect to the inhomogeneities, the
total area of the defect traces is usually corrected for stress concentrations and interactions between the
defects. The state of mechanical damage is defined by the density damages at the microstructure scale.
Damage evolution, which is not always easily distinguishable from the deformation phenomena,
which usually accompany it, is due to several mechanisms, such a ductile plastic damage, brittle
viscoplastic or creep damage, fatigue damage, macrobrittle damage, and so on.
Q−W
Q+W
B
A
C
FIGURE 4.17 Creep energy barrier.
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Mechanical Metallurgy of Thermal Processing 153
Damage mechanics describes the evolution of the damage phenomena between the virgin state
and macroscopic crack initiation. Knowing the stress and strain history for the given volume
element of a structure, the damage laws can provide, by integration with respect to time, prediction
of the damage evolution in the element up to the point of macroscopic crack initiation. The theory
provides the time or the number of cycles corresponding to the initiation of such a crack at the most
stressed point of the structure. Existence of a macroscopic crack of 0.1–1 mm length is usually
referred to as the final damage state for metals.
4.4 MICROMECHANISMS OF PLASTIC DEFORMATION AND FRACTURE
The phenomenological description of the influence of stress and temperature on elastic and plastic
behavior of materials has been shown in the previous section. The mechanical behavior of materials
is described based on the simple assumption that materials are homogeneous and isotropic.
Knowledge of basic mechanisms of deformations and fracture of the metal materials is necessary
for the formulation of hypotheses upon which the phenomenological theories of deformation and
fracture can be based. In metals, the introduction of the concept of dislocations was the crucial step
in explaining nearly all mechanical phenomena such as slip of crystals, strain hardening, the yield
point, creep, fatigue, and brittle fracture. The dislocation concept of mechanical behaviors was
proposed independently by Taylor, Orowan, and Polany in 1934 [31]. This section attempts to
provide a basic understanding of the micromechanisms of plastic deformation and fracture, which
are discussed in greater detail in Refs. [4,5,31].
4.4.1 ELEMENTS OF THEORY OF DISLOCATIONS
A dislocation is a line defect and it can be defined as the region of localized lattice disturbance
separating the slipped and unslipped regions of a crystal. Basic types of dislocations are edge and
screw dislocation [32]. Figure 4.18 shows an edge (Figure 4.18a) and screw (Figure 4.18b)
dislocation schematically.
A B
C D
Slip
vector
Slip vector
A B
C
D
Slip
vector
A
B
D
Slip
vector
C
(a)
(b)
FIGURE 4.18 Dislocation types: (a) edge dislocation and (b) screw dislocation.
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154 Handbook of Thermal Process Modeling of Steels
In both cases slip occurs over area ABCD. Slip occurs in the area over which dislocation moves.
Slip displacement is defined by slip or the Burgers vector b. The Burgers vector defines the
magnitude and direction of slip; its magnitude defines the translation which would be necessary
to create a dislocation; it is constant along the whole dislocation line; the closing vector of a contour
surrounding several dislocations is the sum of the Burgers vector of these dislocations. For a pure
edge dislocation, the Burgers vector is perpendicular to the dislocation line, while for a pure screw
dislocation the Burgers vector is parallel to the dislocation line. If the dislocation line and Burgers
vector are at certain angle to each other, the dislocation is a mixed one. Dislocation lines are not
necessarily straight [31]. In its general form the dislocation line takes the form of a curve or loop as
shown in Figure 4.19.
A dislocation loop is made up of elements of edge and of screw, and the magnitude and
direction of the slip are defined by the Burgers vector, which is specified in terms of the components
along the principal crystal axes.
Dislocations in metals can be detected by transmission electron microscopy of thin foils, x-ray
microscopy, and diffraction, or by ion microscope. The density of dislocations is very high in
most metals; it varies from 10
3
cm
÷2
for annealed crystals to 10
11
cm
÷2
for quenched or cold-
worked state.
The free energy of a crystal is increased by the introduction of a dislocation [33,34]. Since
dislocations produce pure elastic distortions of the lattice, it is possible to calculate the elastic energy
U stored in the material with dislocation. The tangential elastic stress in a field surrounding a
dislocation (Figure 4.20) can be expressed by:
Slipped
Burgers
vector
Unslipped
FIGURE 4.19 Dislocation loop.
r
0
b
y
x
r
0
q
FIGURE 4.20 Elastic deformation surrounding edge dislocation.
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Mechanical Metallurgy of Thermal Processing 155
t
El
= a
1
m
b
r
(4:153)
where factor a
1
is of the order of 0.5.
For dislocation of unit length, with Burgers vector of magnitude b, the accumulated elastic
energy can be expressed by [4,12]
U = amb
2
(4:154)
where factor a is between 0.5 and 1.
During the dislocation movement, the slip displacement requires the breaking of bonds only in
the vicinity of the dislocation line, and the slip continues from one atom to the next. The dislocation
under an external load moves across a crystal by irreversible displacement [12] (Figure 4.21).
Because the Burgers vector of a screw dislocation is parallel to the dislocation line, it is free to
slip on any plane that contains the dislocation line and the Burgers vector.
An edge dislocation can move perpendicularly to its slip plane, directly above or below the slip
plane by climb. Dislocation climb occurs by the diffusion of vacancies or interstitial atoms to the site
of the dislocation [12,33,35]. If vacancy is close to a dislocation line and an applied external load
causes a distortion of the lattice, an atom of the lattice can jump by half a plane on the empty side of
the crystal and result in the rearrangement of the whole row of atoms (Figure 4.22).
If the movement of a dislocation on its slip plane is prevented, it may climb to another plane. In
the case of screw dislocations, climb is not possible. A dislocation that moves in its slip plane
usually intersects other dislocations that cross the slip plane (Figure 4.23).
The dislocation intersection produces a jog and it can glide with the rest of the dislocation. Jogs
can be made by the intersections of different kinds of dislocations. Jogs that lie in the slip plane
instead of normal to it are referred to as kinks. Since a jog is roughly equivalent to a dislocation of
length b, the energy of a jog is about mb
3
[4,33].
FIGURE 4.21 Slip displacement of dislocation.
FIGURE 4.22 Displacement by climb.
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156 Handbook of Thermal Process Modeling of Steels
Plastic deformations increase the density of dislocations, which, in turn, increases the number of
blockings and contributes to the process of hardening. Dislocations can be introduced in crystals
during crystal formation by formation of dislocation loops due to the aggregation and collapse of
vacancies, furthermore, by nucleation of dislocations as a result of phase transformations, or due to
high local stresses at grain or second-phase particle boundaries.
The important source of dislocations is defined as Frank–Read mechanism of dislocation
generation: Under the applied stress, the dislocation is forced to move around the points A and B
(Figure 4.24). When the two branches join at C, they have the same Burgers vector but with
opposite unit vectors. They combine to create a large loop and a new segment AB, which in turn
generates another loop, and so on.
Dislocations can pile-up at barriers such as grain boundaries and second phases. The disloca-
tions in the pile-up will be tightly packed together (Figure 4.25).
The number of dislocations that can occupy a distance L along the slip plane between the source
and the obstacle is [4,5,33]
n =
ktL
mb
(4:155)
where
t is the average resolved shear stress in the slip plane
k is a factor
A
B
x
y
A
x
y
B CЈ
C
b
2
b
2
b
1
b
1
FIGURE 4.23 Intersection of dislocations.
s
12
A
b
B
A B
A
B
A B
C
A B
A B
FIGURE 4.24 Generation of dislocations by the Frank–Read mechanism.
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Mechanical Metallurgy of Thermal Processing 157
The number of dislocations that can be kept by an obstacle will depend on the type of barrier,
material, and the temperature.
4.4.2 MICROMECHANISMS OF PLASTIC DEFORMATION
In a purely elastic deformation, the initial configuration of atoms is restored after the removal of the
load. Permanent or plastic deformation is in addition to elastic deformation and it corresponds to a
relative displacement of atoms that remains when the load is removed.
The usual method of plastic deformation in metals is by the sliding of blocks of the crystal over
one another along slip planes. The resistance to slip is generally less for the planes of greatest atomic
density than for any other set of planes. Figure 4.26 schematically illustrates a deformation by slip.
When a shear stress is applied to a perfect crystal, the same force opposing the displacements
acts on all the atoms. The theoretical shear strength of a perfect crystal is approximately equal to the
shear modulus divided by 2p, (m=2p). The discrepancy between the real and theoretical shear
strengths of metals has been explained by the concept of dislocation [36]. The motion of a
dislocation through a crystal lattice requires a stress smaller than the theoretical shear stress. The
movement of the dislocation produces a step at the free surface, that is, produces a permanent
deformation (Figure 4.27a). In Figure 4.27b the energy change from an unslipped to slipped
state is shown. The force required to move a dislocation through the crystal lattice is known as
Peierls–Nabarro force [34,37,38]. The stress associated with Peierls–Nabarro force, that is, the shear
stress required to move a dislocation through a crystal lattice in a particular direction is
Obstacle
Source
L
FIGURE 4.25 Dislocation pile-up at an obstacle.
Slip plane
Slip plane
FIGURE 4.26 Schematic representation of slip.
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158 Handbook of Thermal Process Modeling of Steels
t
p
~
2G
1 ÷n
e
÷2pw=b
~
2G
1 ÷n
e
÷[2pa=(1÷n)b]
(4:156)
where
a is the distance between slip planes
b is the distance between atoms in the slip direction
A slip begins when the shear stress on the slip plane in the slip direction is equal to the critical
resolved shear stress. The critical resolved shear stress should increase as the density of defects
increases [39]. The magnitude of the critical resolved shear stress is determined by the interaction of
dislocations with each other and with defects such as vacancies, interstitials, and impurity atoms. An
increased concentration of solute atoms around a dislocation is called an impurity atmosphere.
Isolated solute atoms and vacancies are centers of elastic distortion. Point defects and dislocations
interact elastically and exert forces on each other. Interaction of dislocations with point defects is
important for the yield-point behavior, strain aging, and solid-solution strengthening [5,39].
The second important mechanism by which metals deform is the process known as twinning
[40]. Twinning generally occurs when the slip systems are restricted. Twins can be formed by
annealing in metals if they are mechanically deformed before annealing. During twinning a part of
the crystal takes up an orientation that is related to the orientation of the rest of the untwinned lattice
in a symmetrical way (Figure 4.28).
(a)
Interfacial
region
Unslipped
region
Slipped
region
(b)
S
l
i
p
p
e
d

s
t
a
t
e
U
n
s
l
i
p
p
e
d

s
t
a
t
e
DE
E
n
e
r
g
y
Displacement
FIGURE 4.27 Permanent deformations by dislocation movements: (a) movement of an edge dislocation and
(b) energy change from unslipped to slipped state.
Twin plane
A
A
FIGURE 4.28 Classical picture of twinning.
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Mechanical Metallurgy of Thermal Processing 159
In a slip, the orientation of the crystal above and below the slip plane is the same after
deformation as before, while in twinning an orientation is different across the twin plane.
In twinning, the atom movements are much less than an atomic distance.
4.4.3 MICROSTRUCTURAL ASPECTS OF DEFORMATION PROPERTIES
The mechanical behaviors of metals can be easily approximated by a stress–strain diagram [12,40].
In Figure 4.29 schematically represents the stress–strain diagram of a metal deformed by a uniaxial
external loading, which first increases and then decreases.
Elastic deformations (OE in Figure 4.29) are the result of reversible relative movements of
atoms. They are almost without permanent deformations.
The elastic limit is characterized by the state of stress that causes the first irreversible slip. As it
is difficult to detect, for engineering purposes the usable limit for elastic behavior is described by the
yield stress, s
Y
, (Point Y in Figure 4.29) by convention to be the stress for a fixed amount of
permanent strain, usually «
p
=0.002. Hall and Petch have established that tensile yield stress is
related to grain size by [4,5]
s
Y
= s
i
÷k
Y
d
÷1=2
(4:157)
where
s
i
is friction stress opposing motion of dislocation
k
Y
is the constant
d is the grain diameter
Strengthening due to grain boundaries results from mutual interference to a slip within the grains.
The Hall–Petch equation has been found to express the grain-size dependence of flow stress at any
plastic strain.
s
Y
E
P
V
R RЈ
B
0
Y

Strain
S
t
r
e
s
s
FIGURE 4.29 Stress–strain diagram for metal.
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160 Handbook of Thermal Process Modeling of Steels
During tension test, many metals show a localized type of transition from elastic to plastic
deformation, which produces a yield point in the stress–strain curve (Figure 4.30) [40].
Since deformation throughout the yield-point elongation is heterogeneous, discrete bands
(Lüders bands) of deformed metal will form at several points of stress concentration. These bands
are generally at approximately 458 to the tensile axis. The yielding occurs at a stress where the
average dislocation sources can create slip bands through a critical part of the material. The stress
required to deform the specimen decreases when dislocations begin to move and mobile dislocations
begin to multiply. After the Lüders bands have covered the entire length of the specimen, the flow
will increase with strain in the usual manner.
The plastic deformation (EP in Figure 4.29) by slip occurs in crystals with crystallographic slip
planes oriented at the same direction to the maximum shear stress t. The reorientation of crystals,
necessary to ensure the compatibility of deformations, activates other slip systems and the deform-
ation appears macroscopically homogeneous. It is a stable deformation and each state is that of
elastic–plastic equilibrium.
The characteristic of the common plastic deformation of metals is the fact that the shear stress
required to produce a slip continuously increases with increasing shear strain. If the stress continues
to rise, the dislocation density is increased but the number of barriers is increased even more, so that
the deformation cannot progress unless the load is increased. The increase in the stress required
to cause a slip because of previous plastic deformation is well-known work or strain hardening.
In the basic equation relating strain hardening to structure, one component is the yield stress and
the second one is the contribution arising from the dislocation multiplication and interaction.
In many investigations, it was shown that stress flow increases as the total dislocation density
increases [41]. Flow stress in terms of dislocation density r can be expressed by the Taylor
dislocation model [39,42]
s
flow
= ambr
1=2
(4:158)
where
a is a constant
m is the shear modulus
b is the magnitude of the Burgers vector
Yield strain
Lower yield
stress
Strain
S
t
r
e
s
s
Upper yield
stress
FIGURE 4.30 Schematic diagram of yield-point behavior.
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Mechanical Metallurgy of Thermal Processing 161
Besides the model originally proposed by Taylor in 1934, a linear relation between shear flow stress
and square root of the dislocation density is also suggested by other hardening mechanisms
and confirmed by experimental observations proposed.
Strain hardening is caused by dislocation multiplication and by dislocations interacting with
other dislocations or with other barriers. Dislocation multiplication can arise by the Frank–Read
mechanism or by emission of dislocations from a high-angle grain boundary.
Strain hardening could be connected with dislocations pile-up at barriers on slip planes. If
strain hardening arises from dislocation pile-up at barriers it is relatively independent of temperature
and strain rate. In addition, strain hardening can be due to dislocation intersection. This hardening
can be overcome with the help of thermal fluctuations, and it is temperature- and strain-rate
dependent.
If the stress continues to rise, the slips can cross and follow the grain boundaries producing the
viscoplastic deformation (PV in Figure 4.29). This phenomenon of intergranular slip is favored by
thermal activation and is especially significant at high temperatures. A large part of the deformation
remains intragranular and consists of slip and climb of dislocations.
When the slip direction is reversed, the structure is not unstable enough and dislocation lines
will not move back synchronically by removing the load. Recovery (RR
/
in Figure 4.29) is a
function of time and is favored by thermal activation. On a macroscopic level, it manifests itself in
a partial recovery of the deformation or in a decrease in the hardening [12].
Since slip deformations do not change a crystal structure, the total volume of aggregate remains
unchanged during plastic deformation. The volume change due to the increase in the density of
dislocations always remains very small. Only elastic deformations can produce a volume change.
As permanent deformations differ from one crystal to the next, the compatibility of strains at
grain boundaries is assured only by elastic microdeformations. When the load is removed, elastic
microdeformations remain to a certain extent locked resulting in self-equilibrated microscopic
residual stresses. These microscopic stresses can increase or decrease the external load necessary
to produce new slips in a way that varies according to the direction orientation. Anisotropy results
from permanent deformations.
Since the barriers to the rear of the accumulated dislocations are not closely spaced to them, the
yielding can occurs at a lower stress level when the loading direction is reversed. This explains the
fact that the flow curve in the reverse direction lies below the curve for continued flow in the original
direction. The lowering of the flow stress when deformation in one direction is followed by
deformation in the opposite direction is called the Bauschinger effect (point B in Figure 4.29).
4.4.4 MICROMECHANISM OF FRACTURE
Crack extension occurs when the stresses or strains at the crack tip exceed a critical value. Critical
stress or strains criteria, that is, fracture criteria should be based on the fracture mechanism. Applied
mechanics can, with some limitation, describe the stresses and strains in the vicinity of a notch or
crack tip. Two main basic mechanisms of local fracture are brittle fracture by cleavage and ductile
fracture resulting from localized plastic deformation. The tendency for brittle fracture is increased
with decreasing temperature, increasing strain rate, and triaxial state of stress. Brittle failures of
materials are characterized by low toughness or crack resistance. Ductile failures of materials are
characterized by high toughness.
Cleavage fracture consists of a direct separation of particular crystallographic planes. At grain
boundaries, the cleavage surfaces change direction to follow the crystallographic cleavage planes of
the next crystal (Figure 4.31a).
In a crystal, several parallel surfaces of cleavage can develop, which join each other perpen-
dicularly in the form of steps arranged in rivers (Figure 4.31b). Intergranular fracture is a cleavage
that follows the grain boundaries. At low temperature brittle fracture, impurities segregated at
the grain boundaries lower the energy of cohesion at these boundaries. At high-temperature
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162 Handbook of Thermal Process Modeling of Steels
intergranular fracture, a local viscoplastic deformation at grain boundaries is a process that supports
intergranular fracture. Therefore, the propagation of a microcrack produced by deformation through
a strong barrier such as a grain boundary is the most difficult step in the fracture process of metals.
The grain size will have a strong influence on stress for brittle fracture:
s
f
= s
of
÷k
f
d
÷1=2
(4:159)
This is the Petch equation for fracture stress analogous to Equation 4.157 for the grain-size
dependence of the yield point and the flow stress.
The process of brittle fracture starts by microplastic deformation, which involves the pile-up of
dislocations at an obstacle until a microcrack is nucleated. A crack forms when the applied work is
equal to the work for moving the dislocations against the friction stress and the work for producing
the new fracture surfaces. The crack grows by microplastic deformation so long as the dislocation
source continues to force dislocations into the pile-up. A microcrack will start to propagate when the
applied stress reaches a critical value. Tensile stresses are not involved in the microcrack nucleation
process; only shearing stresses are involved in forcing the dislocations together. Tensile stress is
needed to make the microcracks propagate. Zeener [43] proposed that stresses at the head of a
dislocation pile-up can produce fracture; the model is shown in Figure 4.32.
Grain boundary
River pattern
(a) (b)
FIGURE 4.31 Schematic illustration of cleavage fracture: (a) propagation of cleavage fracture and
(b) formation of river pattern.
t
n
b
Obstacle
Source
L
2
c
FIGURE 4.32 Model of microcrack formation at a pile-up of edge dislocations.
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Mechanical Metallurgy of Thermal Processing 163
The shear stress acting on the slip plane tightens the dislocations together. At some critical value
of stress, the dislocations coalesce into a microcrack of height nb and length 2c. If the dislocation
source is at the center of a grain of diameter d, the tensile stress at the pile-up can be equated to the
theoretical cohesive stress [5,20,44]
t ÷t
i
( )
d
2r
_ _
1=2
=
Eg
S
a
_ _
1=2
(4:160)
and microcrack nucleation occurs at
t = t
i
÷
2Erg
S
da
_ _
1=2
(4:161)
where
r is the distance from the tip of the pile-up to the point where the crack is forming
a is the distance between slip planes
If it is accepted that r ~a
0
, and since E is the modulus of elasticity, E=2m then becomes
t = t
i
÷
4mg
S
d
_ _
1=2
(4:162)
However, from Equation 4.155, the number of dislocations in the slip band can be expressed as [44]
nb ~ d
t ÷t
i
m
(4:163)
and
t ÷t
i
( )nb ~ 4g
S
(4:164)
and substituting in Equation 1.164 that s=2(t ÷t
i
), it follows that
snb ~ 8g
S
(4:165)
Substituting Equation 4.163 into Equation 4.165,
s t ÷t
i
( )d = 8mg
S
(4:166)
Since yield stress is equal to
s
Y
= s
i
÷k
Y
d
÷1=2
(4:167)
taking in account that microcracks from by micro yielding, the fracture stress is [44]
s
f
=
4mg
S
k
Y
d
1=2
(4:168)
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164 Handbook of Thermal Process Modeling of Steels
Parameter k
Y
depends on dislocation pile-up properties. Effective surface energy g
S
includes the
energy of plastic deformation. The effective surface energy can be generally expressed as
2g
S
~ s
cm
d (4:169)
where
s
cm
is the strength of an element at the crack tip
d is the displacement at the crack tip
High toughness materials have large values of s
cm
and d.
Equation 4.164 can be written in the form [44]
t
i
d
1=2
÷k
Y
_ _
k
Y
= bmg
S
(4:170)
Factor b depends on the stress–strain condition. Equation 4.170 is a general expression of the
microstructural aspect for nucleation and propagation of cleavage crack. The left-hand side of
Equation 4.170 defines the formation of crack and the right-hand side defines the propagating of
crack. If the left-hand side of the equation is smaller than the right-hand side, a microcrack can be
formed but it cannot grow. If the left side of the equation is greater than the right, a brittle crack will
propagate at the stress equal to yield stress.
All strengthening mechanisms that are based on dislocation locking result in brittleness. The
contribution of plastic deformation will depend on the effective surface energy, number of available
slip systems, and the number of mobile dislocations at the crack tip. A high value of friction stress t
i
lowers ductility. In an alloy containing fine second-phase particles, particle distance determines the
slip distance.
Since values in Equation 4.170 depend on temperature, Equation 4.170 describes a ductile to
brittle transition. There is transition temperature at which a ductile fracture changes to brittle. Fine
carbide particles in quenched and tempered steel lower the transition temperature. In Figure 4.33,
the effect of grain size on the yield and fracture stresses is shown.
Corrosion or hydrogen penetration may lower the surface energy. The presence of a notch
greatly increases the tendency for brittle fracture. The effect of a notch in decreasing the ratio of
shear stress to tensile stress is covered in Equation 4.170 by the constant b.
(Grain diameter)
−1/2
S
t
r
e
s
s
Strain to
fracture
S
t
r
a
i
n
Fracture
stress
Fracture
stress
Yield
stress
Yield
stress
FIGURE 4.33 Effect of grain size on the yield and fracture stresses for carbon steel (schematically).
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Mechanical Metallurgy of Thermal Processing 165
Based on the stress concentration phenomenon due to dislocation pile-up at the carbide grain
boundary, the fracture criterion for steel can take the form [45,46]
c
0
d
_ _
s
2
f
÷t
2
eff
1 ÷
4
p
c
0
d
_ _1
2 t
i
t
eff
_ _
2
_
8mg
c
p 1 ÷n
2
( )d
(4:171)
where
c
0
is the carbide thickness
t
eff
is the maximum stress that can be attained before yielding occurs
g
c
is the surface energy of the carbide
It can be seen that larger carbides lower the fracture stress. The second term on the left-hand side of
Equation 4.171 represents the contribution of dislocation to cleavage initiation. When this term is
removed, this equation reduces to Griffith’s equation for a grain boundary microcrack.
The mechanical behavior can be generally predicted as a function of stress–strain state, strain
rate, and temperature. Ductile-to-brittle transition behavior in body centered cubic (BCC) metal can
be expressed by cleavage resistance s
f
and resistance to plastic flow s
Y
(Figure 4.34a).
Below the transition temperature, the material fractures without plastic flow and needs little
energy. The cleavage resistance s
f
is similar in uniaxial and triaxial stress states, that is, it is similar
in notched and unnotched specimen. The flow stress is higher in the triaxial stress state and
transition temperature increases with an increase in triaxial stress state produced by a notch in the
notched specimen. The effect of the loading rate is represented in Figure 4.34b.
Ductile fracture arises from the instability that results when large local deformations occur. The
amount of plastic deformation required to produce a fracture may be limited when a state of plane
strain reduces the possibilities for plastic deformation. At ductile fracture, defects, such as grain
boundaries, second-phase particles, inclusions, solution precipitates, and pile-up of dislocations
often cannot accommodate the plastic deformation of the matrix. They fail early on, and voids or
cavities could be formed. Fractures of bridges between voids cause coalescence of cavities, which
leads to the final fracture. The fracture surface consists of small dimples that represent the
coalesced voids. Dimples always have an irregular shape, due to the random occurrence of voids.
Triaxial
stress state
S
t
r
e
s
s
Transition temperature
simple tension
Temperature
s
f
s
Y
qs
Y
C
h
a
r
p
y

i
m
p
a
c
t

e
n
e
r
g
y
Loading
rate
Temperature (a) (b)
FIGURE 4.34 Schematic representation of ductile-to-brittle transition: (a) effect of loading rate and (b) effect
of triaxial stress state.
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166 Handbook of Thermal Process Modeling of Steels
Equiaxed dimples may be formed if the stresses are predominantly tensile (Figure 4.35a), and
elongated dimples occur in both the shear and tear modes (Figure 4.35b and c).
Models of ductile rupture by void nucleation and growth usually refer to a single void in an
infinite plate and do not take into account void interaction [47–49]. A model that studies plastic flow
and void interaction is proposed by Ref. [50]. The yield condition in this case is
3
2
s
/
ij
s
/
ij
s
2
Y
÷2 f cosh
3
2
s
H
s
Y
_ _
÷ 1 ÷f
2
_ _
= 0 (4:172)
where
s
/
ij
is the deviatoric stress defined by Equation 4.24
s
H
is the hydrostatic stress defined by Equation 4.23
f is the void volume fraction
For f =0 reduces to the von Mises yield criterion. Improvement of Equation 4.172 was done by
experimental work [51]:
3
2
s
/
ij
s
/
ij
s
2
Y
÷2fq
1
cosh
3
2
q
2
s
H
s
Y
_ _
÷ 1 ÷ q
1
f
2
_ _ _ ¸
= 0 (4:173)
Using experimental results it was found that good predictions of yielding are obtained when q
1
=2
and q
2
=1.
(a)
(b)
(c)
Equiaxed dimples
Shear dimples
Opposite direction
Same direction
Tear dimples
FIGURE 4.35 Occurrence of different types of dimples.
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Mechanical Metallurgy of Thermal Processing 167
4.4.5 MICROMECHANISMS OF CREEP
The mechanisms of creep in metals are primarily based on both atomic diffusion and dislocation
motion [40]. A different creep process will be dominant at different temperatures and stresses.
Generally, the creep rate can be expressed by [5,52,53]
_ « = A
s
m
_ _
n
exp
÷Q
kT
_ _
(4:174)
where
m is the shear modulus
Q is the activation energy of creep
n is the exponent
k is the Boltzmann constant
The Boltzmann constant is closely related to the molal gas constant R by k =R=N, where N is the
Avogadro number. Specific values of n and Q are associated with specific mechanisms of creep.
At high temperatures and low stresses, diffusional creep is favored. The diffusional creep rate
can be expressed by Ref. [30]
_ « = A
b
d
_ _
2
Dmb
kT
s
m
_ _
(4:175)
where
D is the diffusion coefficient
b is the magnitude of Burgers vector
d is the grain size
Grains in polycrystalline metals are able to move easily relative to each other at elevated
temperature. The principal deformation processes at elevated temperature are slip, subgrain forma-
tion, and grain-boundary sliding. Many secondary deformation processes, such as the formation of
extremely coarse slip bands, kink bands, fold formation at grain boundaries, and grain-boundary
migration have been observed in metals at elevated temperature. In a fine-grain size material
vacancy diffusion is rapid and the creep rate in this case can be higher.
At intermediate temperature and stresses, the dominant mechanism of deformation could be
based on dislocation motion. In the primary creep stage, the dislocations can arrange themselves into
a low-angle grain boundary. During the steady-state creep dislocation generation and annihilation
are in equilibrium. The dislocation mechanism of creep is sensitive to stress, and the creep rate can
be expressed by [54]
_ « = A
Dmb
kT
s
m
_ _
n
(4:176)
where exponent n varies between 3 and 10. Measurement of the diffusivity coefficient D reveals that
climb-controlled dislocation motion is involved in creep mechanism. This mechanism is usually
referred to as dislocation glide plus climb. Since creep depends on dislocation climb, the rate at
which vacancies can diffuse to edge dislocations is usually the controlling factor.
The third stage of creep is involved with the development of cracks at the grain boundaries.
These cracks could be wedge-type cracks or spherical cavities [55,56].
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168 Handbook of Thermal Process Modeling of Steels
Wedge-shaped cracks are associated with creep conditions involving moderate creep tempera-
tures and higher stress levels. Wedge-shaped cracks (w-type) initiate mostly at grain-boundary triple
points and propagate along the grain boundaries, which are predominantly normal to the applied
stress. These cracks initiate by grain-boundary sliding, at a point of stress concentration. The
manner of wedge-shaped cracks is illustrated in Figure 4.36.
The initiation of spherical cavities usually occurs at grain-boundary ledges and at fine second-
phase particles. Grain-boundary sliding is necessary to initiate r-type cavities. The initiation of
cavities in the grain boundary usually occurs at grain-boundary ledges and at fine second-phase
particles at the grain boundary [57].
4.4.6 MICROMECHANISM OF FATIGUE CRACKING
Under cyclic loads, cracks can be initiated as a result of accumulation of local plastic deformation on
a microscale. Even if the nominal stresses are low, locally the stresses may be above yield due to
stress concentrations. A model of the initiation of fatigue cracks by local plastic deformation is
represented in Figure 4.37 [44].
The cyclic slip can give rise to an extrusion or an intrusion in the metal surface. An intrusion can
grow into a crack by continuing plastic flow during subsequent cycles.
s
t
s
t
FIGURE 4.36 Intergranular crack form.
Extrusion
S
u
r
f
a
c
e
Intrusion
s
t
s
t
FIGURE 4.37 Fatigue crack initiation.
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Mechanical Metallurgy of Thermal Processing 169
The cyclic opening and closing of the crack will develop a typical pattern of ripples (fatigue
striations). Fatigue fracture can be intergranular if the deformation possibilities in the grains are poor.
A corrosive environment that would not normally attack the metal may cause cracking under
mechanical stresses. Stress corrosion cracks are usually intergranular due to a potential difference
between the grain boundaries and the interior of the grains, or due to the presence of second-phase
particles at grain boundaries.
The presence of hydrogen can be very important in metal cracking. The presence of hydrogen in
steels can cause cracking even during processing. Hydrogen-induced cracking may occur when no
loss of short-time tension properties can be detected. Hydrogen can also cause cracking of high-
strength steel after a considerable period of continued loading (delayed failure). Hydrogen cracking
is usually intergranular [58].
4.4.7 MICROMECHANISMS OF STRENGTHENING
The strength of a metal is determined by its crystal structure. The crystal structure determines the
number and type of slip systems, fixes the Burgers vector, and determines the lattice friction stress
(Peierls stress), which sets the base strength level. Cubic metals and other high-symmetry metals,
opposite to low-symmetry metals, generally have high ductility at room temperature in polycrys-
talline form. Dislocations motion can be blocked at grain boundaries and additionally by imperfec-
tions such as foreign atoms, precipitated particles, and other dislocations. In Figure 4.38 the possible
mechanisms of metal strengthening by microstructural changes are presented.
Fine-grain size, large additions of solute atoms, and fine particles usually result in higher
strength of metals. The crystallographic orientation changes abruptly in passing from one grain to
the next. The ordinary high-angle grain boundary represents a region of random misfit between the
adjoining crystal lattices. As the grain size decreases and strain increases, the deformation becomes
more homogeneous. The strain hardening of a fine-grain size metal is more intensive than in that of
a coarse grain.
The formation of subgrains usually results in an increase in the yield stress with good ductility.
Subboundaries or low-angle boundaries can be produced during crystal growth, during high-
temperature deformation, or as the result of a phase transformation, as well as by combination of
deformation with an annealing treatment to rearrange the dislocations into subgrain boundaries. This
process has been called polygonization.
Precipitation
hardening
Precipitation
hardening of
martensite
Martensite
strengthening
Solid-solution
strengthening
Grain boundary
strengthening
Second-phase
strengthening
FIGURE 4.38 Micromechanism of metal strengthening (schematically).
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170 Handbook of Thermal Process Modeling of Steels
The introduction of solute atoms into the solid solution in the solvent–atom lattice invariably
produces an alloy that is stronger than the pure metal, but only a relatively small hardening effect
can be produced in most alloy systems by solid-solution additions. The usual result of solute
additions is an increase in flow stress. Solute atoms fall into two categories with respect to their
relative strengthening effect. Atoms that obstruct nonspherical distortions, such as most interstitial
atoms, have a relative strengthening effect per unit concentration of about three times their
shear modulus (3m). Carbon, nitrogen, boron, and oxygen are the elements that commonly form
interstitial solid solutions. Solute atoms such as substitutional atoms, which produce spherical
distortion and have no effect on nonspherical distortions, have a relative strengthening of about
m=10 [4,5].
The transformation of austenite to martensite in quenching of steel is one of the most common
strengthening processes. Although martensitic transformations occur in a number of metallurgical
systems, only alloys based on iron and carbon show such a visible strengthening effect.
The martensite strength increases if carbon content increases. The first important contribution to
the high strength of martensite arises from the effective barriers to slip provided by the fine twin
structure or the high dislocation density. The contribution to strength from the barriers in the
martensite structure is essentially independent of carbon content. The second contribution to the
strength of martensite arises from the carbon atoms that strain the martensite lattice. This strain can
be relieved by redistribution of carbon atoms by diffusion. One result is that a strong binding is set
up between dislocations and the carbon atoms. Another result is the formation of carbon atom
clusters. Many common alloys usually contain a heterogeneous microstructure consisting of two or
more phases. The second-phase particles strengthening is usually additive to the strengthening
produced by solid solution in the matrix. Strengthening from second-phase particles is dependent on
the shape, number, and distribution of the second-phase particles. The strength, ductility, and strain-
hardening behavior of both the matrix and second phase are important for the intensity of second-
phase strengthening. The alloy is brittle if the brittle phase surrounds a grain boundary. An optimum
strength and ductility is obtained when the brittle phase is present as a fine dispersion uniformly
distributed throughout the softer matrix, as is in case of heat-treated steel with a tempered
martensitic structure [4,5].
Generally, the particle size is much finer for the dispersed structure and may extend down to
submicroscopic dimensions in the early stages of precipitation. Dispersion hardening is strengthen-
ing produced by a finely dispersed insoluble second phase in a metallic matrix. The second phase in
dispersion-hardening systems has very little solubility in the matrix, and there is no coherency
between the second-phase particles and the matrix. It is possible to produce various dispersion-
hardening systems by mixing metallic powders and second-phase particles, as well as carbides,
nitrides, oxides, borides, and so on, and consolidating them by powder metallurgy techniques.
Generally, dispersion-hardening systems could be thermally stable at very high temperatures. Fine
particles can act as strong impenetrable noncoherent particles, through which the dislocations can
move only by sharp changes in the curvature of the dislocation line. On the other hand, they can act
as coherent or incoherent particles through which dislocations can pass, but only at stress levels
much above those required to move dislocations through the matrix phase. The stress required to
force the dislocation between the obstacles is usually expressed by Hall–Petch type of equations [4]:
Ds = kL
÷1=2
(4:177)
where L is the distance between the particles.
Precipitation hardening consists of solution treating and quenching followed by aging. A second
phase is in solid solution at the elevated temperature, but precipitates upon quenching and aging at a
lower temperature. After quenching from solid solution, the alloy contains regions of solute
segregation. With additional aging coherent with the matrix, clusters will be formed. These clusters
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Mechanical Metallurgy of Thermal Processing 171
are referred to as GP zones or precipitates. These coherent precipitates produce an increased strain
field in the matrix and a further increase in hardness. In further aging the equilibrium, the second
phase will be formed. These particles are not coherent with the matrix, and the strength is lower than
at the stage when coherent particles were present. Particles lose coherency when they grow to some
critical size.
Generally, the strength of dispersion-strengthened alloys is dependent on yielding or fracture of
the particles, or the tearing of the matrix away from the particles. However, since the particles are
usually very fine intermetallic compounds, they possess high strength. Therefore, the degree of
strengthening resulting from second-phase particles depends on the distribution of particles in the
ductile matrix, the volume fraction, average particle diameter, and interparticle spacing [4,5].
Strain hardening or cold-working is an important industrial process that is used to harden
metals. Increasing the temperature lowers the rate of strain hardening. Strain hardening is a result
of the interaction of dislocations with other dislocations and with other barriers to their motion
through the lattice. Because of the mutual interference of adjacent grains in a polycrystalline
specimen, multiple slips occur readily, and there is appreciable strain hardening. Cold-work is
plastic deformation with no the strain hardening relief. The dislocation density of cold-worked metal
is 10
10
to 10
12
cm
÷2
. Cold-worked dislocation cell structure is not thermodynamically stable and the
cold-worked state is a condition of higher free energy. With increasing temperature, the metal
softens and reverts to a strain-free condition. The process of annealing can be divided into recovery,
recrystallization, and grain growth. Recovery is usually defined as the restoration of the mechanical
properties of the cold-worked metal without observable change in microstructure. Recrystallization
is the replacement of the cold-worked structure by a new set of strain-free grains. Recrystallization is
evidenced by a decrease in strength and an increase in ductility. The density of dislocations
decreases considerably on recrystallization, and all effects of strain hardening are eliminated.
Some of the grains of a fine-grained recrystallized metal can begin to grow rapidly at a higher
temperature. It is called the secondary recrystallization [5].
Very good results in metal strengthening can be achieved by the combination of metal
strengthening by microstructural changes in conjunction with strain hardening. Very high strengths
can be achieved by ausforming, that is, thermal-mechanical processes in which martensite is formed
from an austenitic matrix, which had been previously strengthened by plastic deformation. The
dislocation density of ausformed martensite is very high (10
13
cm
÷2
), and the dislocations are
usually uniformly distributed and the influence of precipitation contribution to the strength of
ausformed martensite is more intensive than in ordinary quenched martensite. Strong alloys are
those in which the particles are formed in dense dislocation cell structures of the deformed matrix.
Very strong alloys are produced by combining the effects of dispersion and strain hardening [4,5].
4.4.8 TOUGHENING MECHANISMS
Generally, an inverse relation exists between strength and toughness, but some micromechanisms
exist for simultaneously increasing strength and toughness. It could be achieved by processes such
as proper alloy chemistry, melting practice, suitable microstructure and phase distribution, and
microstructure refinement.
The combination of alloy strength and toughness is dependent on alloying elements [4]. For
example, in steel alloys carbon is the strengthener but carbide locations are places for crack
nucleation. Nickel lowers transition temperature and provides better toughness. Chromium is a
solid-solution strengthener but strong carbide former. Molybdenum is a solid-solution strengthener,
strong carbide former, and temper embrittlement suppresser. Silicon increases yield strength and
transition temperature. Manganese prevents hot cracking and lowers transition temperature. Cobalt
increases martensite formation and precipitation hardening in maraging steels. Titanium is a carbide
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172 Handbook of Thermal Process Modeling of Steels
and nitride former and in maraging steels it is used for precipitation hardening. Aluminum lowers
lattice resistance to dislocation motion and lowers transition temperature.
Austenitic steels are tough because of the tough austenite face centered cube (FCC) crystal
structure. Lower bainite and low-carbon martensite provide greater fracture resistance than ferrite,
pearlite, or upper bainite. Intermetallic precipitates in maraging steel are much finer and more
resistant to fracture than analogous carbides in quenched and tempered steel. The fracture toughness
increases with an increase in the amount of austenite retained in the microstructure. The retained
austenite phase is a crack arrester and crack blunter, since it is softer and tougher than the martensite
phase. However, retained austenite in high-carbon steels can transform by stress-induced trans-
formation to untempered martensite, which is a brittle microconstituent.
Microstructural refinement represents a unique opportunity by which the material may be
simultaneously strengthened and toughened (Figure 4.39). The toughness and strength superiority
of fine-grained materials has been recognized for many years. Microstructures achieved by cyclic
heat cyclic treatment are superior to those associated with quenching and tempering as well as with
normalizing processes cyclic heat processes give finer transformation products, such as lower
bainite and martensite, than quenching and tempering processes [59]. Grain refinement serves to
increase yield strength and fracture strength, while lowering the ductile-brittle transition tempera-
ture. By using dislocation models, fracture stress and yield stress could be given by Equations 4.168
and 4.157, respectively.
If more dislocations are generated near the crack tip, more blunting can take place and the
tougher the material would be. When dislocation sources are pinned by solute interstitials, such as
nitrogen and carbon in the case of steel alloys, effective surface energy and fracture stress are
reduced. The beneficial effect of increased test temperature may be traced to a reduction in the
Peierls stress and an increase in dislocation velocity.
The fatigue properties of metals are quite structure-sensitive. Most high-strength materials are
fatigue-limited. Fatigue strength is directly proportional to the difficulty of dislocation cross slip.
Grain size has its greatest effect on fatigue life in the low-stress, high-cycle regime.
In general, quenched and tempered microstructures result in the optimum fatigue properties in
heat-treated low-alloy steels. However, a bainitic structure produced by austempering results in
better fatigue properties than a quenched and tempered structure with the same hardness. Only a
small amount of nonmartensitic transformation products can cause an appreciable reduction in the
fatigue limit. The presence of only a trace of decarburization on the surface may drastically reduce
the fatigue properties [5].
F
r
a
c
t
u
r
e

s
t
r
e
s
s
Yield stress
d
1

>

d
2
d
2
d
1
FIGURE 4.39 Influence of grain size on fracture and yield stress.
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Mechanical Metallurgy of Thermal Processing 173
The fatigue properties at high hardness levels are extremely sensitive to surface preparation,
residual stresses, and inclusions. Improvements in fatigue performance result from design changes
by which the stress concentration is reduced and by using beneficial compressive residual stress.
Fatigue strength could be increased by the control of microstructure through thermomechanical
processing.
4.5 METAL BEHAVIOR AT ELEVATED TEMPERATURE
The influence of temperature on mechanical behavior of metals has to be taken into account in
thermal processing. In thermal processes, the properties and metallurgical structure may continu-
ously change with time. Mechanical behaviors data tool and work piece at elevated temperature are
important for tool life prediction and quality of manufacturing. During thermal processes, tools
are affected by many degradation processes, such as creep, high-temperature fatigue, and thermal
fatigue. Analysis of distortion and fracture appearances due to residual stresses is an important part
of mechanical metallurgy of thermal processing.
Since the mobility of atoms increases rapidly with temperature, diffusion-controlled processes
can have a significant effect on mechanical properties at elevated temperature. An unpredictable
combination of deformation mechanisms can exist at elevated temperatures. However, microstruc-
tural changes such as precipitation, strain aging, or recrystallization may occur in certain tempera-
ture ranges to alter metal behavior. The concentration of vacancies increases with temperature and
high temperature can result in greater mobility of dislocations. Therefore, cold-worked metals and
age-hardening alloys may lose strength at elevated temperature. New interaction of the metal with
its environment can be a problem at high temperature.
This section attempts to provide a basic understanding of steel behaviors at elevated tempera-
ture, which is discussed in greater detail in Refs. [5,15,60,61].
4.5.1 EFFECT OF TEMPERATURE ON FLOW PROPERTIES
High external loadings of metallic materials usually exhibit under elastic–plastic deformation at
elevated temperature. In general, ductility increases and strength decreases with temperature increase.
The change of the stress–strain curve in mild steel with temperature is shown schematically in
Figure 4.40.
The yield strength, which limits the elastic strain range, is strongly temperature dependent and
decreases with increasing temperature. According to these facts, steels are relatively soft at high
temperatures. The temperature dependency of yield strength s
Y
for low carbon steel are shown in
Figure 4.41.
T
1
>

T
2
>

T
3
T
3
T
2
T
1
Strain
S
t
r
e
s
s
FIGURE 4.40 Engineering stress–strain curves of mild steel (schematically).
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174 Handbook of Thermal Process Modeling of Steels
Thermally activated processes assist deformation and reduce strength at elevated temperatures.
The temperature dependence of flow stress at constant strain and strain rate generally can be
expressed by
s
flow
= C
2
e
Q=RT
(4:178)
where
Q is an activation energy for plastic flow
R is the universal gas constant
T is the absolute testing temperature
Activation energy Q can be predicted by two tests at different temperatures:
Q = Rln
s
1
s
2
_ _
T
1
T
2
T
2
÷T
1
(4:179)
The rate at which strain is applied to a specimen can have an important influence on the flow stress.
Strain rate is defined as _ « = d«=dt. Ranges of strain rates are from 10
÷8
to 10
÷5
s
÷l
for creep
processes at constant load to 10
2
to 10
4
s
÷l
for high strain rate at impact loads. The flow stress
increases with increasing strain rate. A relationship between flow stress and strain rate at constant
temperature and strain is [40]
s = C_ «
m
(4:180)
where m is known as the strain-rate sensitivity. Strain-rate sensitivity of metals is low at room
temperature, but increases with temperature, especially at temperatures above half of the absolute
melting point T
m
. By combining Equations 4.178 and 4.180 we can obtain
s = f _ «e
DH=RT
_ _
(4:181)
where DH is an activation energy, related to the activation energy Q from Equation 4.178. The
thermal process at temperatures above 0.6 of T
m
and at high strain rates in the range of 1 to 500 s
÷1
Temperature, u (
º
C)
200
600
400
200 0 400 600 800 1000
Y
i
e
l
d

s
t
r
e
n
g
t
h
,

s
Y

(
N
/
m
m
2
)
Carbon content 0.2 %
Carbon content 0.15 %
FIGURE 4.41 Temperature dependency of yield strength for low carbon steel.
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Mechanical Metallurgy of Thermal Processing 175
with a strain of 1–5 is referred to as hot-working. Recovery processes occur substantially during the
deformation process of hot-working. At high temperature, large strains can be achieved with
essentially no strain hardening. The softening mechanism in metals such as alpha-based iron alloys
is recovery. This occurs by the formation of a subgrain structure. In this case the activation energy
for hot-working is equal to that for creep. In metals such as austenitic stainless steel, the softening
process is recrystallization and the activation energy for these metals for softening in hot-work is
higher than that for creep.
4.5.2 EFFECT OF TEMPERATURE ON FATIGUE
In general, the fatigue strength of metals decreases with increasing temperature. Ferrous materials,
which ordinarily exhibit a sharp fatigue limit in room-temperature tests, will no longer have a
fatigue limit when tested at temperatures above approximately 4508C. At high temperatures, creep
will be the principal cause of failure. The transition from fatigue failure to creep failure with
increasing temperature will result in a change in the type of failure from the usual transcrystalline
fatigue failure to the intercrystalline creep failure. At any given temperature the amount of creep will
increase with increasing mean stress. Local grain-boundary oxidation can contribute significantly to
crack initiation at elevated temperature. In addition, fatigue tests at high temperature will depend on
the frequency of stress application. It is customary to report the total time to failure as well as the
number of cycles to failure. In general, a higher creep strength gives a higher high-temperature
fatigue strength [5].
Fine-grain size results in better fatigue properties at lower temperatures. As the test temperature
is increased, the difference in fatigue properties between coarse-grain and fine-grain material
decreases. At high temperatures, where creep predominates, a coarse-grain material has a higher
strength.
Procedures that are successful in reducing fatigue failures at room temperature may not be
effective in high-temperature fatigue. For example, compressive residual stresses may be annealed
out at operating temperature [5].
Fatigue tests on metals at temperatures below room temperature show that fatigue strength
increases with decreasing temperature. There is no evidence to indicate any sudden change in
fatigue properties at temperatures below the ductile-to-brittle transition temperature.
4.5.3 TRANSFORMATION PLASTICITY
An additional dimensional change to that produced by the applied stress can be recognized during
phase transformation. This effect can occur even at stresses below the yield stress of the material.
This phenomenon is referred to as transformation plasticity [62–64]. Transformation plasticity
accompanying martensitic transformations under stress has provided extraordinary mechanical
behavior ranging from the reversible plasticity phenomena in thermoelastic shape memory alloys.
There is a good opportunity that the theory of plasticity may be used in the calculation of
stresses during thermal processes that are accompanied by transformation plasticity.
Several assumptions have been used for the explanation of transformation plasticity. First,
transformation plasticity can be explained with the temporarily lost yield stress during microstruc-
ture transformation, as a result of the movement of atoms from their original positions as they
participate in the transformation. This assumption can be used in the prediction of transformation
plasticity during the formation of martensite.
In the Greenwood–Johnson complex model of transformation plasticity, it is assumed that the
combination of an applied stress and internal stresses created locally by the transformation produces
stress concentrations that locally exceed the yield stress of the material [65]. Moreover, in the
Greenwood–Johnson model it is assumed that the slip at the interface between the phases is
responsible for the observed additional strain. Finally, it is assumed that the preferred orientation
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176 Handbook of Thermal Process Modeling of Steels
of the product phase creates an abnormally high strain in certain directions relative to the direction
of the applied stress. There is experimental evidence that the diffusionless transformations, such as
the formation of martensite in steel, are orientated under the influence of an applied stress. An
abnormally high strain in convinced directions relative to the direction of the applied stress can be
created by preferred orientation of the product phase.
In the Greenwood–Johnson model a rigid plastic model of the deformation process is used
together with the assumption that all plastic flow occurs in only one of these phases that was weaker
than the others [15]. In accordance with Greenwood–Johnson research, the tensile strain expected
when transformations occur under tensile stress can be described by [65]
« =
5s
6s
Y
DV
V
_ _
(4:182)
where
DV is the volume dilation
s
Y
is the yield strength of the weaker phase
s is the uniaxial applied stress
Taking into account the fraction of transformation product in the structure, the transformation
plasticity can be expressed by Ref. [15]
« =
3sDV
4s
Y
V
m ÷
2
3
m
3
2
_ _
(4:183)
where m is the fraction of the structure transformed.
In the case where the transformation plasticity is related to the orientation of the product with
respect to the direction of the applied stress, the contribution of the constituent formed at each
orientation should be summated to compute the value of the total transformation plasticity.
As an addition to the above given models, the transformation plasticity could be explained by
the assumption that transformation strains cause the creation of point defects that accelerate the
creep effects [15].
Although most of the work has been based on the martensitic transformation in steels, the
phenomenon of transformation plasticity is not restricted to diffusionless transformations and
the same equations may be applied to other reactions, such as the formation of pearlite and bainite.
4.5.4 EFFECT OF STRESS ON MICROSTRUCTURE TRANSFORMATIONS
It is known that parameters of martensite transformation in steels can be slightly influenced by
applied stresses. Both the shear stress and the uniaxial tensile stress raise the M
s
-temperature, but a
hydrostatic compression has the opposite effect. High M
s
-temperature is associated with an
enhanced amount of transformation product. Hydrostatic compression reduces equilibrium tem-
perature and displaces the eutectoid composition. Uniaxial tensile stress displaces the characteristic
curves for the start and the finish of the transformations in TTT diagrams to higher temperatures and
shorter times. On the other hand, a hydrostatic compression displaces the same curves in the
opposite sight. It is known that an increase in the dislocation density of the austenite lowers
the M
s
-temperature. The increment of strain-induced martensitic nucleation sites can be expressed
as the product of the density of the new nucleation sites introduced by the plastic strain and of the
probability that these sites will be activated [65,66]:
dN

= i
0
exp ÷
W
RT
_ _
(4:184)
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Mechanical Metallurgy of Thermal Processing 177
where
W is the activation energy
i
0
is the potent number of nucleation sites per unit volume, which increases when the plastic
strain increases
The applied elastic stress can alter the driving force for the transformation and can change the
appearance of the microstructure transformation.
Activation energy W is a function of the driving force G, which is a sum of chemical and
mechanical contribution:
G = G
s=0
÷
@G
@s
s
Y
(4:185)
4.6 RESIDUAL STRESSES, DISTORTIONS, AND FRACTURE
High-temperature distortion and fracture are important engineering problems, which may consid-
erably increase the costs of operations that involve thermal processing [61]. In the heated=cooled
components, stresses that exist in a body in the absence of mechanical loads are referred to as
thermal stresses. Thermal stresses result when the thermal change in the dimensions of a member is
prevented by some kind of constraint. In this case the thermal stress developed by a temperature
change DT is proportional to aEDT, where a is the linear thermal coefficient of expansion, and E is
the elastic modulus [61,67]. The resultant force produced by thermal stresses is equal to zero.
Thermal stresses are often introduced in a material during thermal processes, such as casting,
welding, or heat treatment [61,68].
Thermal stresses could locally cause plastic deformations if the corresponding stresses exceed
the local yield strength of the material state. If sudden failure occurs by thermal stress, it is referred
to as thermal shock. Failure that occurs after repeated applications of thermal stresses is referred to
as thermal fatigue. Conditions for thermal-shock and thermal-fatigue failure are frequently present
in high-temperature equipment.
The resistance to both thermal-shock and thermal-fatigue failure is related to the parameter
l=Ea, where l is the thermal conductivity. A high value of this parameter gives good resistance to
thermal failures. Austenitic stainless steel is particularly sensitive to this phenomenon because of its
low thermal conductivity and high thermal expansion.
Thermal or residual stress generation is dependent on temperature distributions, elastic–plastic
stress and strain behaviors, physical and mechanical properties, and microstructural changes in
material.
Residual stresses are of three different types, that is, residual stresses of the first, second, and
third kind [60]. Residual stresses of the first kind are equilibrated with respect to the whole body.
They are homogeneous across large areas, for example, several grains of a material.
The first kind of macroresidual stress state develops as a consequence of nonuniform heating or
cooling at different points of volume body.
The second kind of residual stresses is induced by microstructure heterogeneity. Residual
stresses of the second kind are in equilibrium across a sufficient number of grains and are
homogeneous across microscopically small areas, for example, one grain, or subgranular regions.
Macroscopic changes in the dimensions of a volume element possessing these stresses are usually
not possible.
The third kind of residual stresses is usually the result of lattice defects, dislocations, or
interactions of dissolved atoms. Residual stresses of the third kind are in equilibrium across
subgranular sections and are inhomogeneous across submicroscopically small areas of a body,
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178 Handbook of Thermal Process Modeling of Steels
that is, regions with dimensions of several atomic distances. No macroscopic changes in the
dimensions of a volume element possessing these stresses are possible.
Residual stresses of the first kind are also called macro- or volume-residual stresses, but the
second and third kind residual stresses are called micro- or textural-residual stresses. In Figure 4.42
residual stresses of the three different types are schematically illustrated.
Superposition of residual stresses of the first, second, and third kind determines the total residual
stress state acting locally at a given material state:
s
RS
ij
= s
RS
ij
_ _
first
÷ s
RS
ij
_ _
second
÷ s
RS
ij
_ _
third
(4:186)
Since the phase transformations are accompanied by volume changes, residual stresses can be
induced by microstructure transformations. For example, the volume changes at room temperature
due to total martensitic transformation of plain carbon steels with various carbon contents can be
predicted by [60]
DV=V
20
·
C
=
3:216 ÷0:859 wt% C ÷(0:34 wt% C)
2
100
(4:187)
up to carbon contents of approximately 1.0 wt%.
Residual stresses, distortion, and fracture in complex components are not easy to predict
precisely. In Figure 4.43 residual longitudinal stresses are shown in specimens made of low-alloy
steel, quenched in water [60].
Residual stresses, distortion, and fracture result either from coupled thermomechanical inter-
actions or from the complex superposition of thermomechanical with transformation effects [68].
Potential interactions between the time, temperature, deformation, and microstructure are shown in
Figure 4.44.
The calculations of thermal stresses and strains have to be based on theoretical considerations
given in Section 4.2. Therefore, it is necessary to possess a set of relationships between temperature,
microstructure, and material properties that affect the generation of residual stresses, such as yield
stress, work-hardening constants, coefficient of expansion, Young’s modulus, Poisson’s ratio, and
R
e
s
i
d
u
a
l

s
t
r
e
s
s
e
s
+
-
+
-
+
-
s
RS
first
s
RS
second
s
RS
third
FIGURE 4.42 Residual stresses (schematically).
Gur/Handbook of Thermal Process Modeling of Steels 190X_C004 Final Proof page 179 1.11.2008 2:47am Compositor Name: JGanesan
Mechanical Metallurgy of Thermal Processing 179
so on. The influence of temperature on mechanical and physical properties of steel microstructure
constituents is shown in Figure 4.45.
In order to calculate the stress and strain distribution during thermal processes, usually the
volume residual stresses and transformations stresses must be taken into account if microstructure
transformations exist during thermal processing. Additionally, the kinetics of these phase trans-
formations and their interactions with the local stress states have to be considered. As a conse-
quence, more or less pronounced transformation plasticity effects as an important phenomenon
during the microstructure transition have to be added to the list of relevant property data used in
residual stresses and distortions predictions. Proper failure criteria have to be accepted based on the
consideration given in Sections 4.3, and 4.4. Analyses specific to the designed thermal process have
to involve the introduction of failure criteria as functions of time and temperature.
200
600
400
200
0
−400
800
1000
T
e
m
p
e
r
a
t
u
r
e
,

Њ
C
−200
0
L
o
n
g
i
t
u
d
i
n
a
l

r
e
s
i
d
u
a
l

s
t
r
e
s
s

(
N
/
m
m
2
)
d=100 mm
d=30 mm
d=10 mm
Core
Surface
1 10 10
2
10
3
Time (s) Ratio of cross- section
Surface Core
0 0.5 1.0
d=100 mm
d=30 mm
d=10 mm
FIGURE 4.43 Residual stresses in cylindrical specimens of low-alloy steel.
Time,
temperature
Stress, strain
Thermal stress
Heat of
deformation
Time,
temperature
Microstructure
Phase transformation
Latent heat
Microstructure Stress, strain
Transformation
strain
Stress-induced
transformation
FIGURE 4.44 Time, temperature, deformation, and microstructure interactions.
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180 Handbook of Thermal Process Modeling of Steels
REFERENCES
1. Tegart, W.J. McG., Elements of Mechanical Metallurgy, Macmillan, New York, 1968, p. 12.
2. Gdoutos, E.E., Fracture Mechanics: An Introduction, (Solid Mechanics and Its Applications) 2nd Ed., Vol.
123, Springer, Dordrecht, 2005, Chapter 1–7.
3. Hill, R., The Mathematical Theory of Plasticity, Oxford University Press, New York, 1998, Chapters 2, 5,
9, 10.
4. Hertzberg, R., Deformation and Fracture Mechanics of Engineering Materials, John Wiley & Sons,
New York, 1995, Chapters 2–4, 7, 10.
5. Dieter, G., Mechanical Metallurgy, McGraw-Hill, New York, 1977, Chapters 1, 4–6, 9.
6. Solecki, R. and Conant, R., Advanced Mechanics of Materials, Oxford University Press, Oxford, 2003,
Chapters 2, 3, and 4.
7. Khan, A. and Huang, S., Continuum Theory of Plasticity, Wiley-Interscience, New York, 1995, Chapters 2,
3, 5, 9, 10.
8. Mendlson, A., Plasicity, Theory and Application, Macmillan, New York, 1968, Chapters 3–7.
Y
i
e
l
d

s
t
r
e
n
g
t
h
,

M
P
a
Temperature (ºC)
M
B
F + P
A
E
l
a
s
t
i
c

m
o
d
u
l
u
s
,

G
P
a
M
B; F + P
A
Temperature (ºC)
S
p
e
c
i
f
i
c

h
e
a
t

c
a
p
a
c
i
t
y
,

1
0
-
6

J
/
m
3

K
M
A
B; F + P
Temperature (ºC)
T
h
e
r
m
a
l

c
o
n
d
u
c
t
i
v
i
t
y
,

W
/
m

K
M
B; F + P
A
Temperature (ºC)
P
o
i
s
s
o
n

r
a
t
i
o
M (until 550 ºC)
A
200
400
800
1600
0
1200
400 600 800
200 0 400 600 800
Temperature (ºC)
250
200
150
100
50
200 0 400 600 800
200 0 400 600 800
200
0
400 600 800
6
4
2
50
40
30
20
10
B; F + P
0.35
0.30
0.25
0.20
0.15
0.10
0.05
M
B
F + P
A = Austenite
= Ferrite + pearlite
= Bainite
= Martensite
FIGURE 4.45 Mechanical and physical properties of steel microstructure constituents.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C004 Final Proof page 181 1.11.2008 2:47am Compositor Name: JGanesan
Mechanical Metallurgy of Thermal Processing 181
9. Yu, M. et al., Generalized Plasticity, Springer-Verlag, 2005, Chapters 2–4, 6, 13.
10. Boresi, A.P. and Chong, K.P., Elasticity in Engineering Mechanics, Elsevier Science, New York, 1987,
Chapter 2.
11. Prager, W., Strain hardening under combined stress, Journal of Applied Physics, 16, 837, 1945.
12. Lemaitre, J. and Chaboche, J., Mechanics of Solid Materials, Cambridge University Press, Cambridge,
2002, Chapters 1, 2, 3.
13. Drucker, D.C., Some implications of work hardening and ideal plasticity, Quarterly Applied Mathematics,
7, 411, 1950.
14. Drucker, D.C., A More Fundamental Approach to Plastic Stress-Strain Relations, 1st U.S. Congress on
Applied Mechanics, ASME, New York, 1952, 487.
15. Fletcher, A.J., Thermal Stress and Strain Generation in Heat Treatment, Elsevier Applied Science, London
and New York, 1989, Chapters 2, 4, 5.
16. Smoljan, B., Delayed failure of quenched steel 42CrMo4 (in Croatian), Ljevarstvo, 1–2, 19, 1986.
17. Broek, D., Elementary Engineering Fracture Mechanics, Sijthoff & Noordhoff, Alphen aan den Rijn, the
Netherlands, 1978, Chapters 1, 2, 3, 5, 9.
18. Irwin, G.R., Structural aspects of brittle fracture, Applied Materials Research, 3, 65, 1964.
19. Paris, P.C. and Sih, G.C., Stress Analysis of Cracks, ASTM STP 381, 1965, 30.
20. Tetelman, A.S. and Mc Evily, A.J., Fracture of Structural Materials, John Wiley & Sons, New York,
1971, Chapters 2, 3, 4.
21. Griffith, A.A., The phenomena of rupture and flow in solids, Philosophical Transactions of the Royal
Society of London, A221, 1921, 163.
22. Orowan, E., Energy criteria of fracture, Welding Journal, 34, 1575, 1955.
23. Cottrell, A.H., Theoretical aspects of radiation damage and brittle fracture in steel pressure vessels, Iron
Steel Institute Special Report, 69, 1961, 281.
24. Wells, A.A., Unstable crack propagation in metals: cleavage and fracture, Proceedings of the Crack
Propagation Symposium, Vol.1, College of Aeronautics, Cranfield, 1961, p. 210.
25. Rice, J.R., A path independent integral and the approximate analysis of strain concentration by notches and
cracks, Journal of Applied Mechanics, Transactions ASME 35, 379, 1968.
26. Begley, J.A. and Landes, J.D., The J-integral as a fracture criterion, In: Fracture Toughness, ASTM STP
514, American Society for Testing and Materials, Philadelphia, 1972, Chapter 1.
27. Sih, G.C., Strain-energy-density factor applied to mixed-mode crack problems, International Journal of
Fracture, 10, 305, 1974.
28. Sih, G.C., Energy-density concept in fracture mechanics, Engineering Fracture Mechanics, 5, 1037,
1973.
29. Paris, P. and Erdogan, F., A critical analysis of crack propagation laws, Journal of Basic Engineering,
Trans. ASME 85, 528, 1963.
30. Jeffery, C., Creep deformation of metals, polymers, ceramics, and composites, in ASM Handbook—
Mechanical Testing and Evaluation, Vol. 8, ASM International, Materials Park, OH, 2000, p. 361.
31. Quarrell, A.G., Dislocations in metals, In: The Structure of Metals, a Modern Concept, The institution of
metallurgists, London, 1959, Chapter 3.
32. Read, W.T. Jr., Dislocations in Crystals, McGraw-Hill, New York, 1953, Chapter 2.
33. Weertman, J. and Weertman, J.H., Elementary Dislocation Theory, Oxford University Press, New York,
1992, Chapters 4–6.
34. Hull, D. and Bacon, D., Introduction to Dislocations, Pergamon Press, New York, 1965, Chapters 3, 4.
35. Hirth, J.P. and Lothe, J., Theory of Dislocations, McGraw-Hill, New York, 1968, p. 506.
36. Cottrell, H., An Introduction to Metallurgy, Edward Arnold Publishers, London, 1967, p. 266.
37. Guyot, P. and Dorn, E., A critical review of the peierls mechanism, Canadian Journal of Physics, 45, 983,
1967.
38. Rosenfield, et al., Dislocation Dynamics, McGraw-Hill, New York, 1968, Chapter 2.
39. Taylor, G.I., The mechanism of plastic deformation of crystals, Part I—Theoretical, Proceedings of the
Royal Society of London, Series A 145, 1934, p. 362.
40. Bernstein, M.L. and Zaimovsky, V.A., Mechanical Properties of Metals, Mir publisher, Moskov, 1983,
Chapters 2, 3, 5.
41. Bonade, R. et al., Plastic flow of martensitic model alloys, Materials Science and Engineering, Series A
387–389, 2004, 16.
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182 Handbook of Thermal Process Modeling of Steels
42. Taylor, G.I., Plastic strain in metals, Journal of Institute of Metals, 62, 307, 1938.
43. Zeener, C., The micromechanisms of fracture, In: Fracturing of Metals, American Society for Metals,
Metals Park, OH, 1948, p. 3.
44. Cottrel, A.H., Theoretical aspects of fracture, In Fracture, Averbach, L. et al., Eds., John Wiley & Sons,
New York, 1959, p. 20.
45. Knott, J.F., Fundamentals of Fracture Mechanics, Butterworths, London, 1981, p. 188.
46. Smith, E., The nucleation and growth of cleavage microcracks in mild steel, Proceedings of the Conference
on Physical Basis of Yield and Fracture, Institute of Physics and Physical Society, Oxford, 1966, p. 36.
47. Argon, A.S., Im, J., and Safogly, R., Cavity formation from inclusions in ductile fracture, Metallurgical
Transactions, 6A, 1975, 825.
48. Beremin, F.M., Cavity formation from inclusions in ductile fracture of A 508 Steel, Metallurgical
Transactions, 12A, 723, 1981.
49. Goods, S.H. and Brown, L.M., The nucleation of cavities by plastic deformation, Acta Mechanica, 27,
l, 1979.
50. Gurson, A.L., Continuum theory of ductile rupture by void nucleation and growth: Part I—Yield criteria
and flow rules for porous ductile media, Journal of Engineering Materials and Technology, 99, 2, 1977.
51. Tvergaard, V., On localization in ductile materials containing spherical voids, International Journal of
Fracture, 18, 237, 1982.
52. Sherby, O.D. and Burke, P.M., Mechanical behavior of crystalline solids at elevated temperature, Progress
in Material Science, 325, 1967.
53. Bird, J.E., Mukherjee, A.K., and Dorn, J.F., Correlations Between High-Temperature Creep Behavior and
Structure, Haifa University Press, Israel, 1969, p. 255.
54. Mukherjee, A.K., Bird, J.E., and Dorn, J.E., Experimental correlation of high temperature creep, ASM
Transactions Quarterly, 62, 155, 1969.
55. Gifkins, R.C., Mechanisms of intergranular fracture at elevated temperature, In: Fracture, Averbach, L.
et al., Eds., John Wiley & Sons, New York, 1959, p. 613.
56. Garofalo, F., Ductility, American Society for Metals, Metals Park, OH, 1968, Chapter 4.
57. Hull, D. and Rimmer, D.E., The growth of grain-boundary voids under stress, Philosophical. Magazine,
Eighth Series, 4, 673, 1950.
58. Le May, I., Failure and mechanisms and metallography, In Metallography in Failure Analysis, McCall, J.
and French, P., Eds., Plenum Press, New York, 1977, p. 1.
59. Smoljan, B., An analysis of combined cyclic heat treatment performance, Journal of Materials Processing
Technology, 155, 1704, 2004.
60. Macherrauch, E. and Wohringer, O., Residual stresses after quenching, Theory and Technology of
Quenching, Springer-Verlag, Berlin, 1992, Chapter 6.
61. Totten, G. et al., Failures related to heat treating operations, in ASM Handbook—Failure Analysis and
Prevention, Vol. 11, ASM International, Berlin, 2002, p. 192.
62. Leblond, J.B. et al., A theoretical and numerical approach to the plastic behavior of steels during phase
transformations—derivation of general relations, Journal of Mechanical Physics and Solids, 34, 395, 1986.
63. Leblond, J.B. et al., Mathematical modelling of transformation plasticity in steels—Case of ideal-plastic
phases, International Journal of Plasticity, 5, 551, 1989.
64. Stringfellow, R.G. et al., A constitutive model for transformation plasticity accompanying strain-induced
martensitic transformations in metastable austenitic steels, Acta Metalurgica et Materialia., 40, 1703,
1992.
65. Greenwood, G.W. and Johnson, R.H., The deformation of metals under small stresses during phase
transformations, Proceedings of the Royal Society London, A283, 403, 1965.
66. Perlade, A., Bouaziz, O., and Furne’mont, Q., A physically based model for TRIP-aided carbon steels
behavior, Materials Science and Engineering, A356, 145, 2003.
67. Berns, H., Distortion and crack formation by heat treatment of tools, Radex Rundsch, 1, 40, 1989.
68. Bhadeshia, H., Material factors, In: Handbook of Residual Stress and Deformation of Steel, Totten, G. and
Inoe, T., Eds., ASM International, 2002.
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Mechanical Metallurgy of Thermal Processing 183
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5
Modeling Approaches and
Fundamental Considerations
Bernardo Hernandez-Morales
CONTENTS
5.1 Mathematical Modeling ..................................................................................................... 185
5.2 Governing Equation........................................................................................................... 187
5.3 Boundary and Initial Conditions........................................................................................ 189
5.4 Numerical Solution of the Governing Equation................................................................ 190
5.5 Finite-Element Method ...................................................................................................... 192
5.6 Finite-Volume Method....................................................................................................... 202
5.7 Monte Carlo Method.......................................................................................................... 214
5.8 Phase-Field Method ........................................................................................................... 218
5.9 Concluding Remarks.......................................................................................................... 222
References ..................................................................................................................................... 222
Mathematical modeling and computer simulation of thermal processing of metals have become
essential tools to simulate, understand, optimize, and control existing processes as well as to test
new ones before actually constructing a physical prototype.
In this chapter, the general methodology to develop a mathematical model is discussed,
followed by a detailed presentation of the numerical methods commonly used to solve mathematical
models of thermal processes.
5.1 MATHEMATICAL MODELING
Materials process engineering is a discipline that has evolved over the last few decades to aid in the
design, optimization, and troubleshooting of manufacturing industrial processes. Building upon
previous papers [1,2], Brimacombe [3] identified five tools that the metallurgical=materials process
engineer has at his=her disposal to understand, simulate, and predict the behavior of materials in
extractive and manufacturing processes. These tools are: (1) plant measurements, (2) pilot plant
measurements, (3) physical models, (4) mathematical models, and (5) laboratory measurements.
Plant measurements are carried out as the first step to understand the process behavior. They can
also provide valuable data for model validation but are usually very difficult to conduct due to
conditions that cannot be easily controlled. On the other hand, pilot plant measurements are carried
out in the design stage of a new process. A pilot plant is a scaled-down version of the full-scale
plant. The measurements are directed toward demonstrating the technical and economical feasibility
of a new process and its ability to deliver the required product. Therefore, they must accurately
represent the physical and chemical aspects of the process. Physical models are also scaled-down
versions of the full-scale prototype but they are more approximate than pilot plants and are usually
applied to simulate only certain aspects of a process. For example, isothermal models (such as that
in Ref. [4]) have been extensively used to study the nature of fluid flow in tundishes for continuous
casting of steel even though there are always thermal gradients in the real process. Physical models
Gur/Handbook of Thermal Process Modeling of Steels 190X_C005 Final Proof page 185 7.11.2008 5:44pm Compositor Name: BMani
185
are built with alternative materials that allow the measurements to be carried out in a more
convenient fashion. In contrast, mathematical models are mathematical representations of the
physical behavior of the system. They consist of equations based on conservation principles and
constitutive equations, together with boundary and=or initial conditions. Finally, controlled meas-
urements are carried out in the laboratory to determine: (1) the parameters (thermophysical,
thermodynamic, and thermomechanical properties; boundary conditions; and kinetics of chemical
reactions and phase transformations) needed in mathematical models and (2) the response of the
system. The latter is used to validate the mathematical model.
As pointed out by Brimacombe [3], the strength of these tools lies in their combined use.
However, in this chapter the focus is on mathematical model development, with particular emphasis
on the numerical methods that are commonly applied to solve them.
The roadmap to develop a mathematical model [5] is shown schematically in Figure 5.1. During
the preparation stage, the objectives of the overall work are clearly established. An important point
to consider is the nature of the research itself as different approaches are required for fundamental as
opposed to applied research. In addition, previous work in the field needs to be considered. In order
to successfully apply this methodology, the objective of the mathematical modeling exercise must
be accompanied by a statement specifying its scope, which will necessarily consider the conditions
(human, material, and technological resources as well as deadlines) under which the project will be
carried out. Therefore, a number of assumptions are laid out in order to make the problem tractable.
These assumptions are related to topics such as whether to consider steady or unsteady state; a one-,
two-, or three-dimensional (3D) domain; constant or variable properties; coupled or uncoupled
phenomena; and so on. The assumptions made determine how closely the mathematical model will
reproduce the actual behavior of the process; they will also define the complexity of the model and,
therefore, the effort (technical and computational) required to develop it. With all this information,
the mathematical model can be formulated, i.e., the differential equations* that mathematically
Preparation
Mathematical formulation
Numerical solution
Verification
Validation
Sensitivity analysis
Application
FIGURE 5.1 Roadmap to develop a mathematical model.
* The mathematical formulation may also be cast in other forms: integral, integrodifferential, stochastic, etc.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C005 Final Proof page 186 7.11.2008 5:44pm Compositor Name: BMani
186 Handbook of Thermal Process Modeling of Steels
describe the response of the system can be written down, together with initial and=or boundary
conditions.
To model industrial-scale thermal processes accurately, the assumptions are kept to a minimum,
which usually produces highly nonlinear differential equations. Thus, it is virtually impossible to
solve the mathematical model analytically and, therefore, one has to resort to numerical solutions.
To compute the numerical solution efficiently, the corresponding algorithm needs to be implemen-
ted in a computer. Once the numerical solution has been coded, two steps must be taken to ensure
the accuracy and reliability of the code: verification and validation. In the verification step,
numerical predictions are compared to analytical solutions of simplified mathematical formulations
of the system of interest. If the code passes this test, a direct comparison between numerical
solutions against available experimental measurements is carried out; if this stage is successfully
passed the code may be considered as validated. Once validated, the code can be used to conduct
sensitivity (parametric) studies and, finally, applied to reach the objectives of the project.
5.2 GOVERNING EQUATION
The fundamental block of a mathematical model is the governing equation. This equation is a
mathematical statement of the conservation of a transport property (momentum, mass, energy, etc.)
within a sampling volume in the system:
Rate of change ¼ Net flow þInterphase flow þRate of creation=destruction (5:1)
In Equation 5.1 the net flow (input minus output) may occur by two mechanisms acting within the
system: diffusion and convection; for heat transfer a third mechanism (radiation) may occur.
Interphase flow refers to transport property exchange with the surrounding media and, therefore,
takes place at the interphases between the system and the surroundings; it applies to both heat and
mass transfer. Both the rate of change and the rate of creation=destruction are volume-related
quantities. Evidently, more than one governing equation may apply for a given system. In fact,
for thermal problems where convective transport is significant at least three governing equations
(energy, continuity, and momentum) are needed.
Turning to each term in the conservation equation, the diffusive flux is expressed mathematic-
ally using the so-called constitutive equation:
Diffusive flux ¼ ÀrÁ G(~x, t)rf(~x, t) (5:2)
where
G(~x, t) is a physical property of the system related to its ability to transfer a transport property
by a diffusive mechanism
f(~x, t) is a specific transport property, i.e., transport property=mass
The convective flux arises due to the macroscopic motion of the system, which, therefore,
carries with it the transport property.
On the other hand, the interphase flux is characterized by a property transfer coefficient and the
value of a primitive property* in the bulk of the surrounding media:
Interphase flux ¼ l(x
i
, t) Â Æ c
B
(t) Àc
1
(t) ð Þ ½ Š (5:3)
* Examples of primitive properties are temperature and concentration.
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Modeling Approaches and Fundamental Considerations 187
where
l(x
i
, t) is an interphase transfer coefficient along a particular boundary of the system
c is a primitive property
B and 1 are the subindices that stand for boundary and bulk, respectively
The sign in Equation 5.3 is selected depending on whether the interphase flux is directed into the
element (the interphase flux must be positive) or leaving the element (the interphase flux must
be negative). The interphase flux should not be confused with the boundary condition given below;
the former is included in the conservation equation only for directions other than those where
transport occurs by diffusive and convective mechanisms.
When considering an infinitesimally small sampling volume fixed in space* the governing
equation, after grouping the convection and rate of change terms in the right hand side (RHS), is
given by
rÁ G(~x, t)rf(~x, t) þS
f
(~x, t) þl(x
i
, t) Æ c
B
(t) Àc
1
(t) ð Þ ½ Š
¼
@ r(~x, t)f(~x, t) ð Þ
@t
þrÁ r(~x, t)~v(~x, t)f(~x, t) ð Þ (5:4)
where
S
f
(~x, t) is the volumetric rate of creation=destruction (also known as the source term) of the
transport property
r(~x, t) is the density
~v(~x, t) is the velocity field
The form of the governing equation given by Equation 5.4 is known as the conservative form,
which is the most useful one for computational transport phenomena [7]. The nonconservative form
is based on the balance of an element moving with the flow. Although mathematically different,
both forms of the governing equation represent the same physical principle and either one of them
may be mathematically manipulated to obtain the other.
The dependent variable, f, may be either a scalar (specific thermal energy, mass=mole fraction)
or a vector (momentum per unit mass, i.e., velocity). In the latter case, the governing equation may
have up to three components, corresponding to each one of the directions of an orthogonal
coordinate system. Physically, the variables G, S
f
, l, and r are functions of one or more dependent
variables; however, since the dependent variables are themselves functions of spatial and time
coordinates, the variables listed above are represented as functions of the spatial and, possibly,
time coordinates.
The governing equation may be written for particular dependent variables of interest in
thermal processes as follows. The conservation of mass for a pure fluid is given by the continuity
equation:
@(r(~x, t))
@t
þrÁ (r(~x, t)~v(~x, t)) ¼ 0 (5:5)
The conservation of momentum (in the x direction) for a Newtonian fluid is described by
rÁ m(~x, t)ru(~x, t) þS
u
(~x, t) ¼
@(r(~x, t)u(~x, t))
@t
þrÁ (r(~x, t)~v(~x, t)u(~x, t)) (5:6)
* This is the so-called Eulerian approach, as opposed to the Lagrangian approach [6].
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188 Handbook of Thermal Process Modeling of Steels
where
m is the viscosity
u is the x-component of the velocity field (i.e., the specific momentum in the x-direction)
S
u
includes all possible sources of momentum in the x-direction
Similar equations may be written for the other directions.
The conservation of internal energy,* without considering interphase flow, may be expressed as

k(~x, t)
^
C
p
(~x, t)
" #
re(~x, t) þS
e
(~x, t) ¼
@(r(~x, t)e(~x, t))
@t
þrÁ (r(~x, t)~v(~x, t)e(~x, t)) (5:7)
where
k is the thermal conductivity
^
C
p
is the specific heat capacity at constant pressure
e is the specific internal energy and all possible sources of internal energy are included in S
e
Since temperature rather than internal energy is of interest in thermal processes, Equation 5.7
may be written in terms of temperature:
y
rÁ k(~x, t)rT(~x, t) þS
e
(~x, t) ¼ r(~x, t)
^
C
p
(~x, t)
@T(~x, t)
@t
þr(~x, t)
^
C
p
(~x, t)rÁ (~v(~x, t)T(~x, t)) (5:8)
Note that the source term is still related to internal energy and that, although written in a form
suitable for computing the evolution of the thermal field, each term in Equation 5.8 has units of
energy=(time Âvolume).
In thermochemical processes, such as carburizing, a governing equation for the conservation of
the individual chemical species is required in addition to the energy equation. The governing
equation, without considering interphase flow, is
rÁ D
k
(~x, t)rg
k
(~x, t) þS
g
k
(~x, t) ¼
@(r(~x, t)g
k
(~x, t))
@t
þrÁ (r(~x, t)~v(~x, t)g
k
(~x, t)) (5:9)
where
D
k
is the diffusion coefficient of species k
g
k
is the mass fraction of species k
S
g
k
includes the sources of species k within the system
5.3 BOUNDARY AND INITIAL CONDITIONS
To complete the mathematical formulation, boundary and initial conditions are required. Systems in
steady state require only boundary conditions; the corresponding mathematical formulation is
known as a boundary-value problem. On the other hand, if there are no gradients of the property
of interest in an unsteady-state system, one only needs to define an initial condition, which
originates an initial-value problem. The more common situation is that of a time-varying field
* Other forms of the energy equation may be written for: (a) total energy and (b) kinetic energy.
y
Recall that the specific internal energy is e ¼
^
C
p
T.
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Modeling Approaches and Fundamental Considerations 189
with significant gradients, which requires the definition of boundary as well as initial conditions; this
formulation is known as a mixed boundary and initial-value problem.
The initial condition represents the state of the system at the beginning of the simulation; in
most cases a uniform property field is assumed.
On the other hand, the boundary conditions reflect known interactions between the system and
the surroundings in the direction(s) of transport by diffusion or convection. Along the domain
boundary surface several boundary conditions may be applicable. For thermal processing systems
typical boundary conditions may be classified as [8]
1. Prescribed thermal field (Dirichlet)
T ¼ f
i
x
i
, t ð Þ on a particular section of the boundary surface (5:10a)
2. Prescribed normal derivative of temperature or heat flux (Neumann)
@T
@^n
¼ f
i
x
i
, t ð Þ on a particular section of the boundary surface (5:10b)
3. Prescribed energy exchange with the surroundings (third kind)*
k
i
@T
@^n
þ

h
i
T ¼ f
i
(x
i
, t) on a particular section of the boundary surface (5:10c)
where
^n is the outward-drawn normal to the boundary surface i

h
i
is a combined heat transfer and radiation coefficient
If the RHS of any of Equation 5.10 is equal to zero, then the boundary condition is said to be
homogeneous.
5.4 NUMERICAL SOLUTION OF THE GOVERNING EQUATION
As mentioned before, the governing equation and the boundary conditions are highly nonlinear for
all problems of interest, which precludes the use of analytical solutions. Therefore, numerical
techniques (finite differences, finite element, boundary element, control volume, Monte Carlo,
and phase-field, among others) need to be implemented to obtain approximate solutions to the
governing equation(s). Through the numerical algorithm, the nonlinear problem is converted into a
set of linear problems—which may still involve iterative procedures and further approximations.
The resulting system of linear algebraic equations may be either explicit or implicit. The latter will
require the implementation of efficient numerical techniques to solve banded matrices [9].
The particular form of the governing equation will lead to differences in the solution method. In
this regard, the partial differential equations of interest may be classified as (a) elliptic (associated
with pure boundary-value problems), (b) parabolic (associated with mixed initial-boundary-value
problems), and (c) hyperbolic [10].
The transformation from partial differential to algebraic equations is achieved through a
discretization process that translates the continuous equations into their discrete equivalents.
The discretization is applied, in a different manner, to (1) the problem domain and (2) the governing
partial differential equation.
* Note that the boundary condition of the third kind is a linear combination of the other two.
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190 Handbook of Thermal Process Modeling of Steels
The domain discretization involves partitioning a continuous system into a set of discrete
volumes. This operation is carried out by laying out a grid, known as a mesh, which consists of a
large number of points, known as nodes. For 2D problems, the discrete volumes become areas
whereas for a 1D domain they simplify to lines. Through domain discretization, the dependent
function becomes discrete, i.e., it only exists at the nodes in the computational domain.
Although the same general principle is applied to generate a mesh for any of the commonly used
numerical methods, each mesh has its own distinct characteristics, as it can be seen later. In addition,
regular grids, i.e., those based on Cartesian, cylindrical, or spherical coordinate systems, are not
well suited for irregular geometries. In that case, the use of nonorthogonal body-fitted grids offers
many advantages although further manipulation during the discretization of the governing equation
is required [11].*
The discretization of the governing equation takes into account the fact that values of the
dependent variables can only be computed (or are known, in the case of boundary and initial
conditions) at the nodal positions of the mesh and, for unsteady-state problems, at discrete time
intervals. For mixed boundary- and initial-value problems the governing equation contains deriva-
tives with respect to both space and time (see Equation 5.4) and is discretized, regardless of the
particular numerical method implemented, in the following order: space discretization is first
applied, yielding a system of first-order differential equations, which are then discretized in time.
Details of the procedures concerning each of the numerical methods reviewed are given in later
sections. A numerical method is robust only if it shows convergence and stability; however, due to
space limitations, these issues will not be discussed in this chapter.
The complex geometries modeled and the massive amount of data generated by a mathematical
model have prompted the development of powerful pre- and postprocessing capabilities built into
commercial and in-house packages to facilitate their use. Preprocessing allows the user to input the
desired geometry, build a mesh, and assign thermophysical properties and boundary conditions as
well as parameters related to the numerical method itself (relaxation factors, convergence criteria,
and the like). Post-processing is related to the presentation of the results in forms (such as contour
plots) that permit the user to better identify the flow patterns and the dynamic response of the
variables of interest (temperature, concentration, velocity, etc.).
Given the importance of numerical methods in process engineering, the objective of this chapter
is to lay down the fundamentals of several numerical methods applied in modeling thermal
processes: finite element, finite volume, Monte Carlo, and phase-field. It is expected that it will
provide a good starting point for those interested in writing their own computer codes as well as
those using commercial packages. The literature on these subjects is vast; in this chapter only the
salient features of each method will be presented.
Because it is extensively used in the various numerical methods presented in this chapter, the
approximation of first-order derivates using the Taylor’s series expansion is now presented [12]. If a
continuous function f(x) has continuous derivatives in the interval [x
0
, x
0
þDx], then the function
may be represented by an infinite power series known as a Taylor’s series:
f (x
0
þDx) ¼ f (x
0
) þDx
f
0
(x
0
)
1!
þ(Dx)
2
f
00
(x
0
)
2!
þÁ Á Á (5:11)
where f
0
(x
0
) denotes the first derivative evaluated at the base point (x
0
), and so on. If the series is
finite, i.e., if the higher order derivatives are zero then the series approximates the function exactly.
On the other hand, if, for example, the second-order derivative is nonzero but one chooses to
truncate the series up to the first derivative term, then an error of the order of (Dx)
2
is generated
* The methodology is based on dealing with two distinct domains: physical and computational. In particular, mathematical
transformations between the curvilinear grid used to discretize the physical domain and an orthogonal grid for the
computational domain are required.
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Modeling Approaches and Fundamental Considerations 191
into the modeling of the function and, as a consequence, in all derived quantities. Evidently, as
Dx ! 0 the modeling error diminishes.
Using the Taylor’s series expansion, several expressions may be derived to approximate the
first derivative of a continuous function (such as temperature, pressure, mass fraction, and compon-
ents of the velocity vector). The forward, backward, and central difference approximations are,
respectively,
@f x
i
, . . . ð Þ
@x
i
¼
f x
i
þDx
i
, . . . ð Þ Àf x
i
, . . . ð Þ
Dx
i
þO Dx
i
½ Š (5:12)
@f x
i
, . . . ð Þ
@x
i
¼
f x
i
, . . . ð Þ Àf x
i
ÀDx
i
, . . . ð Þ
Dx
i
þO Dx
i
½ Š (5:13)
@f x
i
, . . . ð Þ
@x
i
¼
f x
i
þDx
i
, . . . ð Þ Àf x
i
ÀDx
i
, . . . ð Þ
2Dx
i
þO Dx
i
ð Þ
2
h i
(5:14)
where
x
i
is a spatial or a time coordinate
O[Dx
i
] denotes ‘‘of the order of x
i
,’’ and so on
Therefore, the error associated with a central difference approximation is smaller than that of either
a forward or a backward difference approximation.
Another tool applied to develop numerical methods for solving governing equations for thermal
processing is the Gauss divergence theorem [13]:
ð
V
rk dV ¼
þ
S
^nk dS (5:15a)
ð
V

~
A dV ¼
þ
S
^n Á
~
AdS (5:15b)
where
k is a scalar function
~
A is an arbitrary vector function
^n is an outward-drawn normal unit vector
This theorem permits to reduce the volume integral on the left hand side (LHS) of Equations 5.15 to
the surface integral given on the RHS.
5.5 FINITE-ELEMENT METHOD
The finite-element method (FEM) has been extensively used in structural problems to calculate the
mechanical response of a structure for a given mechanical load [14–16]. In thermal processes such
as casting and heat treating, the loads are usually nonmechanical in nature but are related to changes
in the thermal and microstructural fields as well as changes in the thermomechanical properties [17].
A typical mesh for a 2D problem is shown in Figure 5.2. The domain is discretized in N finite
elements, each one containing a definite number of nodes. Note that the nodes are placed along the
boundaries of each element. In addition, there is no gap between elements and no elements overlap.
The basis of the FEM is the approximation, within any given element, of the continuous
function, f(~x, t), by a piecewise trial solution
~
f(~x, t,{a(t)}), the latter being defined by a finite
sum of simple functions. Thus, the approximate solution at the element level is
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192 Handbook of Thermal Process Modeling of Steels
f
e
(~x, t) %
~
f
e
(~x, t,{a(t)}) (5:16)
with
~
f
e
(~x, t,{a(t)}) ¼ a
1
(t)N
(e)
1
(~x) þÁ Á Á þa
N
(t)N
(e)
N
(~x) ¼
X
N
i¼1
a
j
(t)N
(e)
j
(~x) (5:17)
where
N
(e)
j
(~x) are known functions called element shape functions (or trial functions)
a
j
(t) are the parameters (known as degrees of freedom) to be computed
Note that the shape functions are functions of position only while the degrees of freedom at each
node are functions of time only. The number of shape functions required for each element depends
on the degree of approximation desired. For example, in a 1D domain, two shape functions are
needed for a linear element whereas a quadratic element requires three shape functions. The number
of degrees of freedom at each node is problem dependent. If a thermal field is simulated, then
only one degree of freedom (the temperature) is associated with each node. On the other hand, a
displacement field may consist of up to three degrees of freedom at each node (e.g., x, y, and
z-displacement). The total number of degrees of freedom for the entire system is the number of
degrees of freedom per node times the total number of nodes in the mesh.
In the FEM, the discretization of the governing equation that describes the system may be
accomplished through one of three approaches: (1) the principle of virtual work, (2) variational
methods, and (3) weighted-residual methods. In the following latter is focussed upon.
Among the weighted-residual methods, the Galerkin method is the preferred choice in setting up
the FEM. The basic steps are as follows [18]:
1. Use the governing equation to define a residual by transferring all terms to the LHS and
substituting the trial solution. In general, the residual is a nonzero quantity.
2. Minimize the residual by using a weighted average. For the Galerkin method the
weighting functions are the shape functions themselves.
3. Integrate by parts to reduce the order of the higher order integrand. This operation also
generates diffusive flux-like terms.
FIGURE 5.2 Portion of a 2D Cartesian finite-element mesh for quadratic shape functions.
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Modeling Approaches and Fundamental Considerations 193
4. Substitute the general form of the trial solution into interior integrals in the residual
equations. This operation will originate the element equations.
5. Substitute specific expressions of the shape functions in the element equations and
integrate.* To simplify the integration, evaluate the thermophysical properties at specific
points within the element instead of allowing them to vary within the element.
6. Prepare expressions for the flux terms using the shape functions.
7. Assemble the element equations into system equations.
8. Apply the boundary conditions to the system equations.
9. Numerically evaluate all the terms in the system equations.
10. Solve the system equations.
11. Evaluate the flux, if needed.
The resulting system equations (after step 9 above) have the general form:
[C(t)]
da(t)
dt
& '
þ[K(t)]{a(t)} ¼ {F(t)} (5:18)
where
[C(t)] is the time-varying capacitance matrix
[K(t)] is the time-varying stiffness matrix
{F(t)} is the time-varying load vector
{a(t)} is the time-varying degrees of freedom vector, i.e., the solution sought
The methodology described above will result in a system of equations where both derivatives
and integrals of the shape functions need to be evaluated. Thus, the shape functions should be as
simple as possible. The most common form of the shape functions is that of a polynomial function.
For a 1D Cartesian domain, the shape functions may be defined as
N
(e)
i
(x; {A}) ¼ A
1
þA
2
x þA
3
x
2
þÁ Á Á (5:19)
However, in order to take full advantage of the FEM a special case, that of an interpolation
polynomial, must be used. To rewrite Equation 5.19 as an interpolation polynomial, the shape
functions must take the value of 1 at a given node within the element and 0 at any other node within
that same element. This interpolation property is mathematically stated as
N
(e)
j
(x
i
) ¼ d
ji
(5:20)
where d
ij
is the Kronecker delta. As a consequence, the trial solution at the element level,
~
f
e
(~x, t),
takes the value
~
f
(e)
x
i
; {a(t)} ð Þ ¼ a
i
(t) (5:21)
at each node, i, within the element.
Using either Equations 5.20 or 5.21, the shape functions may be rewritten in the desired form.
For example, the linear shape functions for a 1D Cartesian domain would be
N
(e)
1
(x) ¼
x
2
Àx
x
2
Àx
1
(5:22a)
* The integration may be carried out analytically or numerically.
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194 Handbook of Thermal Process Modeling of Steels
N
(e)
2
(x) ¼
x Àx
1
x
2
Àx
1
(5:22b)
where x
1
and x
2
are the coordinates of the local nodes 1 and 2. Note that each shape function is still a
linear polynomial itself. Another characteristic is that the element shape functions are local in the
sense that they are nonzero only within a particular element.
Following the same procedure, quadratic shape functions are defined by quadratic polynomials:
N
(e)
1
(x) ¼
x Àx
2
ð Þ x Àx
3
ð Þ
x
1
Àx
2
ð Þ x
1
Àx
3
ð Þ
(5:23a)
N
(e)
2
(x) ¼
x Àx
1
ð Þ x Àx
3
ð Þ
x
2
Àx
1
ð Þ x
2
Àx
3
ð Þ
(5:23b)
N
(e)
3
(x) ¼
x Àx
1
ð Þ x Àx
2
ð Þ
x
3
Àx
1
ð Þ x
3
Àx
2
ð Þ
(5:23c)
Although finite elements using the types of shape functions described above are useful for analyzing
regular geometries, the need to simulate systems of irregular geometry has prompted the develop-
ment of a very powerful type of shape functions: the isoparametric shape functions. They are based
on mapping a parent element onto a real element, the former with a regular geometric form (say a
triangle or a quadrilateral) while the latter has a distorted shape, well suited to represent irregular
boundaries.* A discussion of isoparametric elements is beyond the scope of this chapter.
The interested reader should consult Ref. [19].
Once all the element equations are built, the next step consists in assembling them to form the
system equations. To accomplish this task, the local trial solution is first generalized so that it can be
applied to any element within a computer program by using the local notation:
~
f
e
(~x, t,{a(t)}) ¼ a
1
(t)N
(e)
1
(~x) þÁ Á Á þa
N
(t)N
(e)
N
(~x) (5:24)
where the subscripts refer to local node numbers. The advantage of this notation is that the shape
functions need to be developed only once and then applied in a repetitive manner for all elements.
However, in order to relate the local node numbers to the global node numbers, a connectivity table
must be built. The procedure is illustrated in Figure 5.3 and Table 5.1.
At the interelement boundaries the actual property is continuous. This fact can be used to
assemble the local trial solutions by enforcing their continuity at the interelement boundaries.
For two contiguous elements
~
f
(k)

boundary
¼
~
f
(l)

boundary
(5:25)
Element
number
Node
number
i j k l m
F E D C
FIGURE 5.3 Finite-element mesh for a 1D problem using linear shape functions.
* It is evident that this type of finite element is directly related to the concept of body-fitted grids presented before.
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Modeling Approaches and Fundamental Considerations 195
which, taking into account the interpolation property of the shape functions, reduces to
a
i
¼ a
j
(5:26)
where global nodes i and j are located at the interelement boundary between elements k and l.
To assemble the element equations into the system equations within the framework of a
computer program. The following general rule is applied [20]: Add the element stiffness, K
(e)
ij
,
term to the ith row and jth column of the system stiffness matrix, and add the element load term,
F
(e)
i
, to the ith row of the system load vector, where the subscripts refer to global node numbers.
The assembly step will produce banded matrices, i.e., with most of the nonzero terms placed
around the main diagonal only if a proper node numbering scheme is adopted. This is a desirable
characteristic because it will dramatically lower computational costs. For 1D problems, the optimum
node numbering scheme is a sequential one starting from one end of the system and finishing at the
other; for 2D problems, a basic guideline is to number the nodes sequentially along paths that
contain the least number of nodes from one boundary to another [21]. These criteria are based on
matrix bandwidth minimization.
Once the system equations have been assembled, the next step is to impose the boundary
conditions. Because its application within the context of building the system equations depends on
its mathematical form, it is convenient to classify the boundary conditions applicable to second-
order partial differential equations (which is the most common form of the governing equation in
thermal problems) as follows:
.
Essential boundary condition: the value of f at a boundary is prescribed
.
Natural boundary condition: the value of the first spatial derivative of f is prescribed
Given that the system has been discretized into a number of finite elements, additional interior
(interelement) boundaries are automatically created. Thus, interior boundary conditions need to be
defined and applied to the system equations. These interior boundary conditions are of the same
form of the system boundary conditions described here. It is immediately realized (see Equation
5.26) that the assembly step has already introduced the interior essential boundary conditions into
the system equations. The interior natural boundary conditions are applied by enforcing the
continuity of flux across interelement boundaries:
ÀG(~x, t)
@
~
f
(k)
(~x, t;{a})
@x
1

boundary
¼ ÀG(~x)
@
~
f
(l)
(~x, t;{a})
@x
1

boundary
(5:27)
where x
1
is a direction normal to the interelement boundary between elements k and l. During the
assembly step this enforcement of continuity of the flux at the interelement boundaries will
TABLE 5.1
Connectivity Table for the Finite-Element Mesh
Shown in Figure 5.3
Element
Global Node
Number Equivalent
to Local Node Number 1
Global Node
Number Equivalent
to Local Node Number 2
C i j
D j k
E k l
F l m
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196 Handbook of Thermal Process Modeling of Steels
combine two identical numbers but with opposite signs, resulting in a value of zero for all the
interior flux components of the load vector that result from the integration by parts of the residual.*
There are two methods to apply essential boundary conditions to the system equations [22].
Both introduce the value of the known degrees of freedom at each time step while preserving the
characteristics, such as symmetry, of the system equations. The first method consists in substituting
the value of each known degree of freedom in all the equations where it appears. If a
i
is prescribed,
then use the following algorithm:
1. Substitute the value of a
i
for F
i
in the ith row
2. Set K
ij
¼0 for j 6¼ i in the ith row
3. In all other rows where a
i
occurs transfer the term K
ki
a
1
to the RHS of that equation
Considering again that a
i
is prescribed, the second method is based on
1. Add a very large number, say b, to the K
ii
term
2. Substitute the F
i
in the ith row by ba
i
As mentioned before, the boundary terms of the load vector resulting from the integration by parts
have the form of a diffusive flux. Consequently, natural boundary conditions are applied by directly
substituting their value into the corresponding boundary terms of the load vector.
The system equations are then solved to compute the evolution of the field of interest. Note that
Equation 5.18 represents a system of coupled first-order ordinary differential equations, which itself
requires a numerical method. The solution of the system equations can be accomplished through
time-stepping methods by using either a finite-difference scheme or a finite-element formulation to
integrate Equation 5.18 over time. These methods will transform the system of ordinary differential
equations into a series of systems of linear algebraic equations that are solved in a time-marching
fashion. The algebraic equations are also known as recurrence relations and are linear in nature.
Although they can be constructed using information from several time steps (multistep methods), it
is more common to use information from a single time step (one-step methods).
The most popular one-step method is the Crank–Nicolson method (a finite-difference scheme).
This method discretizes Equation 5.18 by approximating the time derivative using a finite central
difference (i.e., assuming a linear behavior for {a(t)} during any given time step
y
) [23]:
da(t)
dt
& '
nÀ1=2

{a}
n
À{a}
nÀ1
Dt
n
(5:28)
where the subindices indicate a particular time.
Evaluating Equation 5.18 at the center of the time step gives
[C]
nÀ1=2
da(t)
dt
& '
nÀ1=2
þ[K]
nÀ1=2
{a}
nÀ1=2
¼ {F}
nÀ1=2
(5:29)
From the assumption of linearity of {a(t)} it follows that
{a}
nÀ1=2
%
{a}
nÀ1
þ{a}
n
2
(5:30)
* Each element of the load vector may also have contributions from loads applied inside the system.
y
The time step may be either constant or variable with time.
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Modeling Approaches and Fundamental Considerations 197
Thus, Equation 5.29 can be rewritten as
1
Dt
n
[C]
nÀ1=2
þ
1
2
[K]
nÀ1=2

{a}
n
¼ {F}
nÀ1=2
þ
1
Dt
n
[C]
nÀ1=2
À
1
2
[K]
nÀ1=2

{a}
nÀ1
(5:31)
where
[C]
nÀ1=2

[C]
nÀ1
þ[C]
n
2
(5:32)
[K]
nÀ1=2

[K]
nÀ1
þ[K]
n
2
(5:33)
{F}
nÀ1=2

{F}
nÀ1
þ{F}
n
2
(5:34)
Equation 5.31 is the recurrence relation to be applied at each time step to compute {a}
n
; it is a
system of linear algebraic equations. The system is implicit, given that the matrix on the LHS is
nondiagonal, but can be solved by any standard method such as Gaussian elimination [9].
As an example of the application of the FEM, let us consider an experiment such as the Jominy-
end-quench test for an aluminum alloy. The physical situation is depicted in Figure 5.4. One-
dimensional transient heat flow, in the z-direction, is assumed but interphase flow is included in the
analysis. No heat sources are included.
Applying the temperature form of the energy equation, the mathematical formulation is
@
@z
k(z, t)
@T(z, t)
@z

þh
2
(z, t)[T(z, t) ÀT
f
]
P
A
?,1
¼ r
^
C
p
(z, t)
@(T(z, t))
@t
0 z Z, t > 0 (5:35)
where
A
?,1
is the area normal to heat flow in the r-direction (interface flow)
^
C
p
is the specific heat capacity at constant pressure
h
2
is a combined heat transfer coefficient for the lateral surface in contact with still air
k is the thermal conductivity
2R
Z
z
r
Heat loss to the
water column
Heat loss to the
sorrounding air
FIGURE 5.4 Schematic representation of the end-quench test.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C005 Final Proof page 198 7.11.2008 5:45pm Compositor Name: BMani
198 Handbook of Thermal Process Modeling of Steels
P is the perimeter of the lateral surface
t is the time
T is the thermal field
T
f
is the fluid bulk temperature
z is the position along the longitudinal axis
r is the density
Note that r and
^
C
p
are grouped as the product r
^
C
p
.
The initial and boundary conditions are
IC T(z, 0) ¼ T
0
0 z Z (5:36)
BC1 Àk(z, t)
@T(z, t)
@z
¼ q
1
(t) z ¼ 0, t > 0 (5:37)
BC2 Àk(z, t)
@T(z, t)
@z
¼ 0 z ¼ Z, t > 0 (5:38)
where
T
0
is the initial temperature
q
1
(t) is the heat flux extracted by the water column
The finite-element equations at the element level are derived as follows. First, the evolution of
the thermal field at the element level is approximated by a trial solution:
T
(e)
(z, t) ffi
~
T
(e)
(z, t;{a}) ¼
X
N
j¼1
a
j
(t)N
(e)
j
(z) (5:39)
The residual of the governing equation is constructed by transferring all terms in Equation 5.35 to
the RHS and substituting the approximate solution:
R(z, t; a) ¼
@ rC
p
(z, t)
~
T
(e)
(z, t; {a})
À Á
@t
À
@
@z
k(z, t)
@
~
T
(e)
(z, t; {a})
@z

þh
2
(z, t)
~
T
(e)
(z, t; {a}) ÀT
f
 Ã
P
A
?,1
(5:40)
Applying the Galerkin method one obtains
ð
V
e
rC
p
(z, t)
@
~
T
(e)
(z, t; {a})
@t
N
(e)
i
(z)dV
À
ð
V
e
@
@z
k(z, t)
@
~
T
(e)
(z, t; {a})
@z
!
N
(e)
i
(z)dV
þ
ð
V
e

h
2
(z, t)
~
T
(e)
(z, t; {a})*
P
A
?
N
(e)
i
(z)dV
À
ð
V
e

h
2
(z, t)T
f
*
P
A
?
N
(e)
i
(z)dV ¼ 0 i ¼ 1, 2, . . . , n (5:41)
Gur/Handbook of Thermal Process Modeling of Steels 190X_C005 Final Proof page 199 7.11.2008 5:45pm Compositor Name: BMani
Modeling Approaches and Fundamental Considerations 199
Since dV¼r du dr dz
pR
2
ð
z
2
z
1
rC
p
(z, t)
@
~
T
(e)
(z, t; {a})
@t
N
i
(z)dz
ÀpR
2
ð
z
2
z
@
@z
k(z, t)
@
~
T
(e)
(z, t; {a})
@z
!
N
i
(z)dz
þpR
2
ð
z
2
z
1

h
2
(z, t)
~
T
(e)
(z, t; {a})
P
A
?
N
i
(z)dz
ÀpR
2
ð
z
2
z
1

h
2
(z, t)T
f
P
A
?
N
i
(z)dz ¼ 0 i ¼ 1, 2, . . . , n (5:42)
Integrating the higher order term by parts and rearranging,
pR
2
ð
z
2
z
1
rC
p
(z, t)
@
~
T
(e)
(z, t; {a})
@t
N
(e)
i
(z)dz þpR
2
ð
z
2
z
1
@N
(e)
i
(z)
@z
k(z, t)
@
~
T
(e)
(z, t; {a})
@z
dz
þpR
2
ð
z
2
z
1

h
2
(z, t)
~
T
(e)
(z, t; {a})
P
A
?
N
(e)
i
(z)dz ¼ pR
2
ð
z
2
z
1

h
2
(z, t)T
f
P
A
?
N
(e)
i
(z)dz
ÀpR
2
~q
(e)
k,z
(z, t; {a})N
(e)
i
(z)
h i
z
2
z
1
i ¼ 1, 2, . . . , n (5:43)
where the heat flux* is defined as
~q
(e)
k,z
(z, t; {a}) ¼ Àk(z, t)
@
~
T
(e)
(z, t; {a})
@z
(5:44)
Substituting the general form of the trial solution into the interior terms of the residual equations,
pR
2
X
n
j¼1
ð
z
2
z
1
N
(e)
i
(z)rC
p
(z, t)N
(e)
j
(z)dz
0
@
1
A
da
j
(t)
dt
þpR
2
X
n
j¼1
ð
z
2
z
1
dN
(e)
i
(z)
dz
k(z, t)
dN
(e)
j
(z)
dz
dz
0
@
1
A
a
j
(t)
þpR
2
X
n
j¼1
ð
z
2
z
1
N
(e)
i
(z)

h
2
(z, t)
~
T
(e)
(z, t)
P
A
?
N
(e)
j
(z)dz
0
@
1
A
¼ pR
2
ð
z
2
z
1

h
2
(z, t)T
f
P
A
?
N
(e)
i
(z)dz
ÀpR
2
~q
(e)
k,z
(z, t; {a})N
(e)
i
(z)
h i
z
2
z
1
i ¼ 1, 2, . . . , N (5:45)
* This term results from the integration by parts.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C005 Final Proof page 200 7.11.2008 5:45pm Compositor Name: BMani
200 Handbook of Thermal Process Modeling of Steels
which may be represented in matrix form as
[C]
(e)
da(t)
dt
& '
þ[K]
(e)
{a(t)} ¼ {F(t)}
(e)
(5:46)
where
C
(e)
ij
¼ pR
2
ð
z
2
z
1
N
(e)
i
(z)rC
p
(z, t)N
(e)
j
(z)dz (5:47a)
K
(e)
ij
¼ pR
2
ð
z
2
z
1
dN
(e)
i
(z)
dz
k(z, t)
dN
(e)
j
(z)
dz
dz þ
ð
z
2
z
1
N
(e)
i
(z)

h
2
(z, t)
P
A
?
N
(e)
j
(z)dz
2
4
3
5
(5:47b)
F
(e)
i
(t) ¼ pR
2
ð
z
2
z
1
N
(e)
i
(z)

h
2
(z, t)T
f
P
A
?
dz
2
4
3
5
ÀpR
2
À N
(e)
i
(z)~q
(e)
k,z
(z, t; {a})
h i
z
2
z
1
& '
(5:47c)
are the capacitance matrix, the stiffness (or conductance) matrix, and the load vector, respectively. Note
that, after integration by parts, the conductance matrix is symmetrical and that heat flux-like terms have
been generated. The shape functions correspond to a 1D problem and may be taken from any standard
reference and inserted in the integrals, as indicated by the equations above. After performing the
integrals, either analytically or numerically, the assembly step is carried out, which results in all the
interior terms of the load vector vanishing. For this problem, the domain boundary conditions are all
natural and, therefore, applied by direct substitution in the corresponding terms of the load vector. The
resulting systemequations can then be solved by applying the Crank–Nicolson method described above.
If a phase transformation occurs (as in the Jominy end-quench test for steels), the governing
equation would include a heat generation term. In the finite-element formulation, this term results in
an additional integral. The only term that would be modified in the system equations is that of the
load vector, which would then have the additional term
F
(e)
i,gen
(t) ¼ pR
2
ð
z
2
z
1
N
(e)
i
(z)r(z, t)DH
@f (z, t)
@t
dz (5:48)
where
f is the fraction transformed of the new phase
DH is the specific enthalpy of transformation
From Equation 5.48 it is evident that the thermal field depends on the evolution of the fraction
transformed which, in turn, is a function of the thermal field evolution. Therefore, the following
iterative algorithm is required during the time the system is within the transformation region:
1. Compute a guessed thermal field with the source term set to zero, T*.
2. Compute a guessed fraction transformed, f*, and the corresponding term for the load vector.
3. Recompute the guessed thermal field, T**.
4. Recompute the guessed fraction transformed, f**, and the corresponding term of the load
vector.
5. Recompute the guessed thermal field, T***.
6. If the absolute value of the difference between T** and T*** is less than a preset
convergence criterion, then the solution has converged. Move to the next time step.
7. Otherwise set T** T*** and go back to step 4.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C005 Final Proof page 201 7.11.2008 5:45pm Compositor Name: BMani
Modeling Approaches and Fundamental Considerations 201
To reduce the number of iterations, an under-relaxation technique needs to be applied to the guessed
thermal field before computing the evolution of the fraction transformed in all the corresponding
steps in the previous algorithm. Also, for small time steps the temperature at a given node would not
change much during the iteration procedure and, therefore, the thermophysical properties and, more
importantly, the conductance matrix need to be evaluated only once for each time interval.
5.6 FINITE-VOLUME METHOD
The finite-volume method (FVM) is currently the numerical method of choice to solve heat or mass
transfer problems where fluid dynamics plays a central role. If the velocity field is unknown, the
domain discretization consists of a combination of two types of control volumes: regular control
volumes* and control volumes for the velocity vector components [24,25]. Figure 5.5 shows a
portion of such a mesh for a 2D Cartesian domain. It is built by placing nodes throughout the
domain; note that the nodes for the velocity components are staggered with respect to the scalar
nodes. In particular, they are backward staggered, i.e., form two grids shifted to the left
(u-component of the velocity field) or the bottom (v-component of the velocity field) of the scalar
grid. The control volumes, for each variable, are then generated by drawing boundaries midway
between adjacent nodes. The domain boundaries are also control-volume boundaries.
The basic steps required to discretize the governing equations for the case where the velocity
field is known are
1. Integrate, symbolically, the governing equation over a typical interior control volume
2. Approximate the derivatives associated with the diffusive and convective fluxes at the
scalar control-volume faces
3. Approximate the value of the physical properties at the scalar control-volume faces
4. Linearize the source terms
5. Rearrange the resulting equation after steps 1–4 to obtain the general discretized equation
6. Modify the general discretized equation for control volumes adjacent to the domain
boundaries to incorporate boundary conditions
7. Solve the resulting implicit system of linear algebraic equations to compute the desired
fields
8. Evaluate the fluxes, if necessary
(a) (b) (c)
FIGURE 5.5 Three components of a typical FVM mesh for a 2D Cartesian domain where the velocity field is
not known a priori (a) regular (scalar); (b) u-component of the velocity field; and (c) v-component of the
velocity field. Solid circles: scalar nodes; open circles: u-component of the velocity field nodes; and open
squares: v-component of the velocity field nodes.
* Also known as scalar or pressure control volumes.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C005 Final Proof page 202 7.11.2008 5:45pm Compositor Name: BMani
202 Handbook of Thermal Process Modeling of Steels
The general goal of the procedure is to transform the governing equations from their differential
form into a system of linear algebraic equations. For steady-state problems, they take the form
a
P
f
P
¼
X
a
i
f
i
þS
0
(5:49)
where the summation is performed over all the neighboring nodes.
In the following, this algorithm is developed in detail to obtain the discretized equations
required to compute the coupled velocity and pressure fields for an incompressible Newtonian
fluid. Because the fields are coupled and there is no conservation equation for the pressure field, a
few steps will be added to the previous algorithm. The system will be assumed to be under steady-
or quasi-steady-state and a 2D Cartesian domain where momentum is transferred by convective and
diffusive mechanisms but no source terms other than pressure gradients will be considered.
Moreover, laminar flow will be assumed.* The derivation largely follows Ref. [24].
For a 2D flow, two components of the momentum equation need to be considered, along with
the continuity equation. Thus, for the system described above
x-Component of the momentum equation:
@
@x
G(~x)
@u
@x

þ
@
@y
G(~x)
@u
@y

À
@p
@x
¼
@
@x
(r(~x)uu) þ
@
@y
(r(~x)vu) (5:50)
y-Component of the momentum equation:
@
@x
G(~x)
@v
@x

þ
@
@y
G(~x)
@v
@y

À
@p
@y
¼
@
@x
(r(~x)uv) þ
@
@y
(r(~x)vv) (5:51)
Continuity equation:
@
@x
(r(~x)u) þ
@
@y
(r(~x)v) ¼ 0 (5:52)
where u ¼ u(~x), v ¼ v(~x), and a Newtonian fluid has been assumed.
y
These are the three governing equations needed to solve for the velocity and pressure fields. As
shall be seen later, the first two will be used directly while the latter will be reformulated in terms of
the pressure field.
The discretization of the governing partial differential equations in the FVM is based on the
integration of the governing equations over each control volume. However, the momentum equa-
tions will be integrated over backward staggered control volumes while a scalar control volume will
be used to integrate the continuity equation. The former operation will result in two systems (one for
each component of the velocity field) of implicit algebraic equations while the latter will produce a
system of implicit algebraic equations for the pressure field.
The staggered control volume used to integrate the x-component of the momentum conservation
equation for any interior node is shown in Figure 5.6. In Figure 5.6a, uppercase letters denote
locations where the u-component of the velocity field will be computed while lowercase letters mark
the boundaries of the staggered control volume; this notation will be useful for setting up the integral
of the corresponding governing equation. For computational purposes, the matrix notation shown in
Figure 5.6b is adopted: two uppercase letters are associated with a scalar location while combin-
ations of upper and lowercase letters will denote a velocity component location. Note that the
indices for the velocity component location are back-staggered.
* For turbulent flow, the modified momentum conservation equations and the auxiliary equations to model turbulence may be
treated in a similar fashion.
y
The fluid viscosity is represented by G (instead of m) in order to keep the formulation as general as possible.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C005 Final Proof page 203 7.11.2008 5:45pm Compositor Name: BMani
Modeling Approaches and Fundamental Considerations 203
In Equation 5.50, the following terms may be recognized: the first two terms on the LHS
represent diffusive transport of the x-component of the momentum field while the third term, the
pressure gradient, is the only source of momentum considered for this case. The RHS of the
equation contains the convective contribution to momentum flow.
The diffusive terms are integrated as follows:
Int
diff
¼
ð
CV
@
@x
G(~x)
@u
@x

þ
@
@y
G(~x)
@u
@y
!
dV (5:53)
or splitting the integral and applying the divergence theorem,
Int
diff
¼
ð
A
x
^n Á
@
@x
G(~x)
@u
@x

dA
x
þ
ð
A
y
^n
@
@y
G(~x)
@u
@y

dA
y
(5:54)
where
^n is the outward-drawn normal unit vector to the control-volume faces
A
x
and A
y
are control-volume areas normal to the u- and v-components of the flow field,
respectively, i.e., they correspond to the w and e, and the n and s boundaries of the control
volume of Figure 5.6a
Performing the integrals indicated in Equation 5.54, the following result is obtained:*
Int
diff
¼ G(~x)
@u
@x
A
x

e
À G(~x)
@u
@x
A
x

w
!
þ G(~x)
@u
@y
A
y

n
À G(~x)
@u
@y
A
y

s
!
(5:55)
This result is now discretized using a central differencing scheme. Referring to Figure 5.6a, the
general form of the central difference formula at, for example, node P in an equally spaced grid
(Dx ¼dx
WP
¼dx
PE
) is
y
(a)
(b)
u
v
W
w
S
s
P
n
e
E
N
v
u
i–1,J–1 I–1,J–1 i,J–1 I,J–1
I–1,j
I–1,J
i,J
i–1,J l–2,J
i–1,J+1 I–1,J+1
l–1,j+1
I,J+1
l,j+1
i+1,J+1
i+1,J
i+1,J–1
I+1,J I,J
I,j
i,J+1
FIGURE 5.6 An interior u-component backward staggered control volume for a 2D Cartesian domain:
(a) standard notation; (b) matrix notation. Solid circles: scalar nodes; open circles: u-component of the velocity
field nodes; and open squares: v-component of the velocity field nodes.
* Note that this result preserves the form of net diffusive fluxes (now multiplied by an area) present in the governing equation.
y
In the remainder of this section, the notation dx
KL
or dx
kl
denotes the distance between two points, either grid nodes or
control volume boundaries, respectively.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C005 Final Proof page 204 7.11.2008 5:45pm Compositor Name: BMani
204 Handbook of Thermal Process Modeling of Steels
@f(~x, t)
@x

P
¼
f(~x, t)j
E
Àf(~x, t)j
W
2Dx
þO Dx
2
À Á
(5:56)
that is, it has second-order accuracy. Applying the central difference formula to the spatial deri-
vatives in Equation 5.55 (noting that dx
Pe
¼dx
PE
=2, etc.) gives
Int
diff
¼ G
e
A
e
u
E
Àu
P
dx
PE

ÀG
w
A
w
u
P
Àu
W
dx
WP
!
þ G
n
A
n
u
N
Àu
P
dy
PN

ÀG
s
A
s
u
P
Àu
S
dy
SP
!
(5:57)
or
Int
diff
¼ D
e
A
e
u
E
Àu
P
ð Þ ÀD
w
A
w
u
P
Àu
W
ð Þ ½ Š þ D
n
A
n
u
N
Àu
P
ð Þ ÀD
s
A
s
u
P
Àu
S
ð Þ ½ Š (5:58)
where the diffusive conductance per unit area at the cell face i is D
i
¼G
i
=dx
i
. Comparing Equation
5.58 with the general discretized equation (Equation 5.49) it is apparent that
a
W,diff
¼ D
w
A
w
(5:59a)
a
E,diff
¼ D
e
A
e
(5:59b)
a
S,diff
¼ D
s
A
s
(5:59c)
a
N,diff
¼ D
n
A
n
(5:59d)
a
P,diff
¼ a
W,diff
þa
E,diff
þa
S,diff
þa
N,diff
(5:59e)
Note that values of G
i
are required at the control-volume boundaries but they are known only at the
scalar nodal points. For this calculation, only G
w
and G
e
are known; the other G
i
’s are evaluated
applying a linear interpolation. Taking A
u
¼Dy Â1 and A
v
¼Dx Â1 for areas normal to the u- and
v-components of the velocity field, respectively, and using the notation of Figure 5.6b, the diffusive
contribution to the general discretized equation becomes*
a
iÀ1,J,diff
¼ D
IÀ1,J
Dy (5:60a)
a
iþ1,J,diff
¼ D
I,J
Dy (5:60b)
a
i,JÀ1,diff
¼
G
IÀ1,J
þG
I,J
þG
IÀ1,JÀ1
þG
I,JÀ1
ð Þ=4
y
J
Ày
JÀ1
ð Þ
Dx (5:60c)
a
i,Jþ1,diff
¼
G
IÀ1,Jþ1
þG
I,Jþ1
þG
IÀ1,J
þG
I,J
ð Þ=4
y
Jþ1
Ày
J
ð Þ
Dx (5:60d)
a
i,J,diff
¼ a
iÀ1,J,diff
þa
iþ1,J,diff
þa
i,JÀ1,diff
þa
i,Jþ1,diff
(5:60e)
The convective contribution presents a significant difference with respect to the diffusive contribu-
tion: the former has a preferential transport direction (the direction of flow) whereas the latter
transports the property of interest in all directions (for isotropic materials). Therefore, the central
difference scheme cannot be used to discretize the convective terms in the integrated form of the
governing equation.
To solve this problem various schemes have been developed: upwind, hybrid, power-law, and
quick. Here the hybrid scheme is present, which is a combination of the central difference and the
upwind schemes [26]. First, the convective terms in the governing equation are integrated over
the control volume:
* For uniform (although not necessarily identical) grids in the x- and y-direction.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C005 Final Proof page 205 7.11.2008 5:46pm Compositor Name: BMani
Modeling Approaches and Fundamental Considerations 205
Int
conv
¼
ð
CV
@
@x
r(~x)uu ð Þ þ
@
@y
r(~x)vu ð Þ
!
dV (5:61)
or, splitting the integral and applying the divergence theorem,
Int
conv
¼
ð
A
x
^n Á
@
@y
r(~x)uu ð ÞdA
x
þ
ð
A
y
^n
@
@y
r(~x)vu ð ÞdA
y
(5:62)
which yields (refer to Figure 5.6a):
Int
conv
¼ r(~x)uuA
x
ð Þ
e
À r(~x)uuA
x
ð Þ
w
 Ã
þ r(~x)vuA
y
À Á
n
À r(ð~x)vuA
y
À Á
s
 Ã
(5:63)
To linearize this equation the product of velocities is split into two terms: one will be assumed as
known (taken from the previous iteration) while the other will be computed. The result is
Int
conv
¼ r
e
u
e
A
e
u
e
ð Þ Àr
w
u
w
A
w
u
e
ð Þ ½ Š þ r
n
v
n
A
n
u
n
ð Þ Àr
s
v
s
A
s
u
s
ð Þ ½ Š (5:64)
or
Int
conv
¼ F
e
A
e
u
e
ð Þ ÀF
w
A
w
u
w
ð Þ ½ Š þ F
n
A
n
u
n
ð Þ ÀF
s
A
s
u
s
ð Þ ½ Š (5:65)
where the convective mass flux per unit area at the cell face i is F
i
¼r
i
u
i
(or F
i
¼r
i
v
i
).
In the central difference scheme, a linear interpolation is applied within each control volume to
represent the field of interest at the cell faces. Thus,*
u
w
¼
u
W
þu
P
2
(5:66a)
u
e
¼
u
P
þu
E
2
(5:66b)
u
s
¼
u
S
þu
P
2
(5:66c)
u
n
¼
u
P
þu
N
2
(5:66d)
Comparing Equation 5.65 (after introducing Equation 5.66) with the general discretized equation
(Equation 5.49),
a
W,conv
¼
F
w
2
A
w
(5:67a)
a
E,conv
¼ À
F
e
2
A
e
(5:67b)
a
S,conv
¼
F
s
2
A
s
(5:67c)
a
N,conv
¼ À
F
n
2
A
n
(5:67d)
* For uniform (although not necessarily identical) grids in the x- and y-direction.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C005 Final Proof page 206 7.11.2008 5:46pm Compositor Name: BMani
206 Handbook of Thermal Process Modeling of Steels
a
P,conv
¼ a
W,conv
þa
E,conv
þa
S,conv
þa
N,conv
þ F
e
ÀF
w
ð Þ þ F
n
ÀF
s
ð Þ (5:67e)
The upwind scheme takes into account the flow direction. Thus, the value of the property of interest
is no longer computed assuming a linear variation within the control volume; instead, it takes the
value of the property at the immediate upstream node. For a flow from east to west and from south to
north (Figure 5.6a),
u
w
¼ u
W
(5:68a)
u
e
¼ u
P
(5:68b)
u
s
¼ u
S
(5:68c)
u
n
¼ u
P
(5:68d)
Similar expressions may be derived when the directions of flow are reversed. A general form is then
written as
a
W,conv
¼ max F
w
A
w
, 0 ð Þ (5:69a)
a
E,conv
¼ max 0, ÀF
e
A
e
ð Þ (5:69b)
a
S,conv
¼ max F
s
A
s
, 0 ð Þ (5:69c)
a
N,conv
¼ max 0, ÀF
n
A
n
ð Þ (5:69d)
a
P,conv
¼ a
W,conv
þa
E,conv
þa
S,conv
þa
N,conv
þ F
e
A
e
ÀF
w
A
w
ð Þ þ F
n
A
n
ÀF
s
A
s
ð Þ (5:69e)
The hybrid scheme combines both the central differencing and the upwind schemes. The local
Peclet number (which is a measure of the relative importance of the convective and diffusive
mechanisms) at a given cell face is defined by
Pe
i
¼
F
i
D
i
(5:70)
If the local Peclet number is small then both mechanisms are important, whereas the convective
mechanism dominates when the local Peclet number is large. The hybrid scheme uses central
differencing for both the diffusive and convective components when jPe
i
j <2 and the upwind
scheme (canceling also the diffusive terms) when jPe
i
j ! 2. Mathematically
a
W
¼ max F
w
A
w
, a
iÀ1,J,diff
þ
F
w
2
A
w

, 0
!
(5:71a)
a
E
¼ max ÀF
e
A
e
, a
iþ1,J,diff
À
F
e
2
A
e

, 0
!
(5:71b)
a
S
¼ max F
s
A
s
, a
i,JÀ1,diff
þ
F
s
2
A
s

, 0
!
(5:71c)
a
N
¼ max ÀF
n
A
n
, a
i,Jþ1,diff
À
F
n
2
A
n

, 0
!
(5:71d)
a
P
¼ a
W
þa
E
þa
S
þa
N
þ F
e
ÀF
w
ð Þ þ F
n
ÀF
s
ð Þ (5:71e)
Gur/Handbook of Thermal Process Modeling of Steels 190X_C005 Final Proof page 207 7.11.2008 5:46pm Compositor Name: BMani
Modeling Approaches and Fundamental Considerations 207
Now let us examine how to compute the F
i
terms. Referring to Figure 5.6a, the u-component of
the velocity field is not available at the cell faces nor is the flow per unit area. Also, values of r
i
are
required at locations different from the scalar nodal points. Therefore, averages using the neighbor-
ing nodes are adopted for all of these quantities. Using the notation of Figure 5.6b
F
w
¼
F
i,J
þF
iÀ1,J
ð Þ
2
¼
r
i,J
u
i,J
þr
iÀ1,J
u
iÀ1,J
À Á
2
(5:72a)
F
e
¼
F
iþ1,J
þF
i,J
ð Þ
2
¼
r
iþ1,J
u
iþ1,J
þr
i,J
u
i,J
À Á
2
(5:72b)
F
s
¼
F
I,j
þF
IÀ1,j
À Á
2
¼
r
I,j
v
I,j
þr
IÀ1,j
v
IÀ1,j
À Á
2
(5:72c)
F
n
¼
F
I,jþ1
þF
IÀ1,jþ1
À Á
2
¼
r
I,jþ1
v
I,jþ1
þr
IÀ1,jþ1
v
IÀ1,jþ1
À Á
2
(5:72d)
with
r
i,J
¼
r
I,J
þr
IÀ1,J
À Á
2
(5:73a)
r
iÀ1,J
¼
r
IÀ1,J
þr
IÀ2,J
À Á
2
(5:73b)
r
iþ1,J
¼
r
Iþ1,J
þr
I,J
À Á
2
(5:73c)
r
IÀ1,j
¼
r
IÀ1,J
þr
IÀ1,JÀ1
À Á
2
(5:73d)
r
I,jþ1
¼
r
I,Jþ1
þr
I,J
À Á
2
(5:73e)
r
IÀ1,jþ1
¼
r
IÀ1,Jþ1
þr
IÀ1,J
À Á
2
(5:73f)
The momentum generated due to pressure gradients results in another integral:*
Int
p
¼
ð
CV
À
@p
@x
!
dV (5:74)
The pressure gradient is approximated assuming a linear behavior within the control volume:
@p
@x
%
p
e
Àp
w
ð Þ
Dx
(5:75)
Therefore,
Int
p
% À
p
e
Àp
w
ð Þ
Dx
DV
u
¼ À p
e
Àp
w
ð ÞA
u
(5:76)
* Other sources of momentum could be considered and would be associated with the source term.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C005 Final Proof page 208 7.11.2008 5:46pm Compositor Name: BMani
208 Handbook of Thermal Process Modeling of Steels
where DV
u
( ¼A
u
Dx) is the volume of the staggered control volume for the u-component of the
velocity field. In terms of the matrix notation,
Int
p
% À p
I,J
Àp
IÀ1,J
ð ÞA
i,J
¼ À p
I,J
Àp
IÀ1,J
ð ÞDy (5:77)
Collecting terms from all integrals, the discretized equation for the x-component of the momentum
equation may be written as
a
i,J
u
i,J
¼ a
iÀ1,J
u
iÀ1,J
þa
iþ1,J
u
iþ1,J
þa
i,JÀ1
u
i,JÀ1
þa
i,Jþ1
u
i,Jþ1
þ p
IÀ1,J
Àp
I,J
ð ÞDy (5:78)
The corresponding equation for the y-component of the momentum equation is developed based on
the backward staggered control volume shown in Figure 5.7 and is given by
a
I, j
v
I, j
¼ a
IÀ1, j
v
IÀ1, j
þa
Iþ1, j
v
Iþ1, j
þa
I, jÀ1
v
I, jÀ1
þa
I, jþ1
v
I,Jþ1
þ p
I,JÀ1
Àp
I,J
ð ÞDx (5:79)
Since the pressure field is usually unknown, Equations 5.78 and 5.79 cannot be solved in their
present form. The strategy to approximate them is to use the continuity equation to generate an
equation for a corrected pressure field and use it to solve the velocity fields iteratively.
In the semi-implicit method for pressure-linked equations (SIMPLE) algorithm [27], a guessed
pressure field, p*, is applied to compute an initial estimate of the u- and v-components of the
velocity field: u* and v*, respectively. Then, Equations 5.78 and 5.79 are rewritten as
a
i, J
u
i, J
*
¼ a
iÀ1, J
u
iÀ1, J
*
þa
iþ1, J
u
iþ1, J
*
þa
i, Jþ1
u
i, Jþ1
*
þa
i, JÀ1
u
i,JÀ1
*
þ p
IÀ1, J
*
Àp
I, J
*
ð ÞDy (5:80)
and
a
I, j
v
I, j
*
¼ a
IÀ1, j
v
IÀ1, j
*
þa
Iþ1, j
v
Iþ1, j
*
þa
I, jÀ1
v
I, jÀ1
*
þa
I, jþ1
v
I, Jþ1
*
þ p
I, JÀ1
*
Àp
I, J
*
ð ÞDx (5:81)
(a) (b)
u u
I, J −2
I, j −1
I, J −1
i, J i +1, J
i +1, J −1 i, J −1
I −1, J −1
I −1, j
I −1, J
I +1, J −1
I +1, j
I +1, J
I, j +1
I, J
I, j
I, J +1
v
v
W w P
e
E
n
N
s
S
FIGURE 5.7 An interior v-component backward staggered control volume for a 2D Cartesian domain:
(a) standard notation; (b) matrix notation. Solid circles: scalar nodes; open circles: u-component of the velocity
field nodes; and open squares: v-component of the velocity field nodes.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C005 Final Proof page 209 7.11.2008 5:46pm Compositor Name: BMani
Modeling Approaches and Fundamental Considerations 209
Correction equations are then defined by
p ¼ p* þp
0
(5:82)
u ¼ u* þu
0
(5:83)
v ¼ v* þv
0
(5:84)
Using Equations 5.78 through 5.84 the following formulae for the corrected velocities are
obtained:*
u
0
i,J
¼ u
i,J
*
þ
p
0
IÀ1,J
Àp
0
I,J
À Á
Dy
a
i,J
¼ u
i,J
*
þ p
0
IÀ1,J
Àp
0
I,J
À Á
d
i,J
(5:85)
v
0
I, j
¼ v
I, j
*
þ p
0
I,JÀ1
Àp
0
I,J
À Á
Dx
a
I, j
¼ v
I, j
*
þ p
0
I,JÀ1
Àp
0
I,J
À Á
d
I, j
(5:86)
where d
i,J
¼A
i,J
=a
i,J
and so on. Similar expressions apply to all neighboring nodes of each control
volume. Note that the pressure correction field is yet unknown.
There is no transport equation for the pressure but the continuity equation may be discretized
and recast to provide an equation for the pressure correction field. A scalar control volume such as
the one shown in Figure 5.8 is adopted.
Applying the control-volume integration to the continuity equation,
ð
CV
@
@x
(r(~x)u) þ
@
@y
(r(~x)v)
!
dV ¼ 0 (5:87)
or splitting the integral and applying the divergence theorem,
(a) (b)
u
v
W
w
S
s
P
e
n
N
E
v
u
I, J −1
I, j +1
I, J +1
I, j
I, J
i, J i +1, J I +1, J
I −1, J
FIGURE 5.8 An interior regular (scalar) control volume: (a) standard notation; (b) matrix notation. Solid
circles: scalar nodes; open circles: u-component of the velocity field nodes; and open squares: v-component of
the velocity field nodes.
* Where (a
iÀ1,J
u
0
iÀ1,J
þa
iþ1,J
u
0
iþ1,J
þa
i,JÀ1
u
0
i,JÀ1
þa
i,Jþ1
u
0
i,Jþ1
) and (a
IÀ1,j
v
0
IÀ1,J
þa
Iþ1,j
v
0
Iþ1,j
þa
I,jÀ1
v
0
I,jÀ1
þa
I,jþ1
v
0
I,jþ1
)
have been set, temporarily, to zero. Note that these terms will approach zero as the solution approaches convergence.
A similar consideration applies to all neighboring nodes.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C005 Final Proof page 210 7.11.2008 5:46pm Compositor Name: BMani
210 Handbook of Thermal Process Modeling of Steels
ð
A
x
^n Á
@
@x
(r(~x)u)dA
x
þ
ð
A
y
^n
@
@y
(r(~x)v)dA
y
¼ 0 (5:88)
which results in
ruA
x
ð Þ
e
À ruA
x
ð Þ
w
 Ã
þ rvA
y
À Á
n
À rvA
y
À Á
s
 Ã
¼ 0 (5:89)
In matrix notation,
ruA
x
ð Þ
iþ1,J
À ruA
x
ð Þ
i,J
 Ã
þ rvA
y
À Á
I,jþ1
À rvA
y
À Á
I,j
h i
¼ 0 (5:90)
Substituting the velocities in terms of their guessed and corrected values and rearranging, the
pressure correction factor is computed as follows:
a
I,J
p
0
I,J
¼ a
Iþ1,J
p
0
Iþ1,J
þa
IÀ1,J
p
0
IÀ1,J
þa
I,Jþ1
p
0
I,Jþ1
þa
I,JÀ1
p
0
I,JÀ1
þb
0
I,J
(5:91)
with
a
Iþ1,J
¼ (rd)
iþ1,J
Dy (5:92a)
a
IÀ1,J
¼ (rd)
i,J
Dy (5:92b)
a
I,Jþ1
¼ (rd)
I,jþ1
Dx (5:92c)
a
I,JÀ1
¼ (rd)
I,j
Dx (5:92d)
a
I,J
¼ a
Iþ1,J
þa
IÀ1,J
þa
I,Jþ1
þa
I,JÀ1
(5:92e)
b
0
I,J
¼ ru* ð Þ
i,J
Dy À ru* ð Þ
iþ1,J
Dy þ rv* ð Þ
I,j
Dx À rv* ð Þ
I,jþ1
Dx (5:92f)
where d
i þ1,J
¼A
i þ1,J
=a
i þ1,J
and so on.
A general source term (other than a pressure gradient) may be incorporated through another
integral over the control volume:*
Int
source
¼
ð
CV
S
u
(~x)dV ¼

S
u
DV (5:93)
If the source is a function of the dependent variable, then a linear relationship is assumed to model
this function, giving
Int
source
¼ S
(u,0),P
þS
u,P
u
P
(5:94)
which results in two terms to be incorporated in the general discretized equation:
a
P,source
¼ S
u,P
¼ S
u,(i,J)
(5:95)
S
0
¼ S
(u,0),P
¼ S
(u,0),(i,J)
(5:96)
So far, only interior control volumes have been dealt with. The application of the boundary conditions
is now presented. Let us consider a scalar control volume located along the left boundary of the 2D
* Recall that the source term is a volume-related term while the diffusive and convective terms are surface-related.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C005 Final Proof page 211 7.11.2008 5:46pm Compositor Name: BMani
Modeling Approaches and Fundamental Considerations 211
Cartesian domain (see Figure 5.9). Note that the west boundary of this control volume is at the domain
boundary and that there is no (physical) west node. To model a Dirichlet condition a very large
number is added to the source terms (S
p
¼ÀA, S
u
¼Af
fix
, where Ais very large) such that the variable
at node P is set to a fixed value (f
fix
). Note that this procedure is identical to that described to impose
essential boundary conditions in the FEM. A Neumann boundary condition would be required to set
the west coefficient to zero and to introduce the known flux value through the source terms.
To obtain a reasonable convergence rate yet ensure numerically stable computations, under-
relaxation factors are applied as follows:
p
new
¼ p* þa
P
p
0
(5:97)
u
new
¼ a
u
u þ 1 Àa
u
ð Þu
nÀ1
(5:98)
v
new
¼ a
v
v þ 1 Àa
v
ð Þv
nÀ1
(5:99)
where the under-relaxation factors are bounded: 0 <a
p
<1, 0 <a
u
<1, 0 <a
v
<1; and variables
u
nÀ1
and v
nÀ1
represent the values after the previous iteration.
The application of the control-volume method to steady-state heat (or mass) transfer problems in
the presence of forced convection is based on the same formulation, with the thermal (or species)
field computed after the velocity field is calculated, i.e., the phenomena are uncoupled. The general
algorithm to solve this type of problems is
1. Initialize the guessed values for the pressure, velocity, and temperature fields
2. Solve the momentum equations to compute the guessed pressure and velocity fields
3. Compute the pressure correction field
4. Compute the corrected pressure and velocity fields (with under-relaxation)
5. Solve the energy equation to compute the temperature field (with under-relaxation)
6. If the convergence criteria has not been reached then update the guessed fields with the
corrected ones and go back to step 2
7. Otherwise, print the results and stop.
(a) (b)
u u
I, J −1
I, j +1
I, J +1
I, j
I, J
i, J i +1, J I +1, J
v
v
S
s
W
e
P
n
N
E
FIGURE 5.9 Scalar control volume for a 2D Cartesian domain at a boundary: (a) standard notation; (b) matrix
notation. Solid circles: scalar nodes; open circles: u-component of the velocity field nodes; and open squares:
v-component of the velocity field nodes.
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212 Handbook of Thermal Process Modeling of Steels
Unsteady-state simulations of a scalar field in a 2D Cartesian domain start with the corresponding
governing equation:
@
@x
G(~x)
@f
@x

þ
@
@y
G(~x)
@f
@y

À
@p
@x
¼
@
@t
r(~x)f ð Þ þ
@
@x
r(~x)uf ð Þ þ
@
@y
r(~x)vf ð Þ (5:100)
The rate of change term introduces a new independent variable: time. Thus, the solution of the time-
varying field involves the integration of the governing equation over the control volume and over
the time interval: t to t þDt. Let us proceed by integrating over the time interval the control-volume
approximations already developed for the diffusive, source, and convective terms of the conserva-
tion equation, as follows:
Int
diff
¼
ð
tþDt
t
G
e
A
e
f
E
Àf
P
dx
PE

ÀG
w
A
w
f
P
Àf
W
dx
WP
! &
þ G
n
A
n
f
N
Àf
P
dy
PN

ÀG
s
A
s
f
P
Àf
S
dy
SP
!'
dt (5:101)
Int
source
¼
ð
tþDt
t

S
u
dV f gdt (5:102)
Int
conv
¼
ð
tþDt
t
r ~x ð ÞufA
x
ð Þ
e
À r ~x ð ÞufA
x
ð Þ
w
 Ã
þ r ~x ð ÞvfA
y
À Á
n
À r ~x ð ÞvfA
y
À Á
s
Â Ã È É
dt (5:103)
Since the order of integration may be interchanged, the accumulation (rate of change) term is
computed from
Int
accum
¼
ð
CV
ð
tþDt
t
@rf
@t
dt
2
4
3
5
dV (5:104)
Using the mean value theorem for integrals, assuming temporarily that the value of the scalar field at
point P is representative of the whole control volume and applying a backward finite-difference
scheme,
Int
accum
¼ r
P
f
tþDt
P
Àf
t
P
À Á
DV (5:105)
The integrals of Equations 5.101 through 5.103 may be evaluated using explicit, fully implicit, or
Crank–Nicolson schemes, where the diffusive and convective terms are computed with the field values
taken as their values at the previous time step, the next time step, or a linear combination of both,
respectively. Generalizing, the field values in Equations 5.101 through 5.103 are computed with
f
i
¼ uf
tþDt
i
þ(1 Àu)f
t
i
, i ¼ E, W, N, S (5:106)
where 0 <u <1.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C005 Final Proof page 213 7.11.2008 5:46pm Compositor Name: BMani
Modeling Approaches and Fundamental Considerations 213
5.7 MONTE CARLO METHOD
Monte Carlo method is a numerical method that applies statistical procedures based on probabilistic
simulation and sampling to obtain approximate solutions to mathematical problems [28]. The fixed
random walk variant of the Monte Carlo method can be illustrated by treating the case of steady-
state diffusion without sources in a 2D Cartesian domain. Furthermore, constant properties will be
assumed. Then, the governing equation is
rf(~x) ¼
@
2
f(x, y)
@x
2
þ
@
2
f(x, y)
@y
2
¼ 0 (5:107)
The domain discretization is accomplished by distributing nodes throughout the system, includ-
ing the domain boundaries. A control volume is associated with each node, as shown in Figure 5.10.
The E-W-S-N notation of the FVM has been retained to take advantage of approximations already
developed.*
Integrating the governing equation over the control volume and applying a central difference
scheme to approximate the partial derivatives, one obtains
A
e
f
E
Àf
P
dx
PE
ÀA
w
f
P
Àf
W
dx
WP
!
þ A
N
f
N
Àf
P
dy
PN
ÀA
S
f
P
Àf
S
dy
SP
!
¼ 0 (5:108)
If the grid is uniform and the step size in both directions is identical (which means that all areas are
equal), the field variable at node P is given by
f
P
¼
1
4
f
E
þf
W
þf
N
þf
S
ð Þ (5:109)
The Monte Carlo method is based on the probabilistic interpretation of Equation 5.109 as follows.
To estimate the field variable at node P, an abstract particle (or random walk) is allowed to leave this
(b) (a)
S
s
e
n
N
w w e
n
s
I, J +1
I, J +1
I, J
I −1, J I +1, J
W P E
FIGURE 5.10 Monte Carlo domain discretization for a 2D diffusional problem in a Cartesian domain:
(a) E-W-S-N notation; and (b) matrix notation. The arrows show the four possible future paths for a random
walker for the first step of the estimation of the field variable at nodal point P.
* The expressions that follow are usually derived in the Monte Carlo literature through finite differences; however, the results
are identical to those presented here.
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214 Handbook of Thermal Process Modeling of Steels
point and wander through the mesh. The domain discretization shown in Figure 5.10a permits these
walks to occur in only one of four directions: E, W, N, and S. Furthermore, if the material is
isotropic, with constant properties and the mesh is uniform, the probability of a walk in any one of
those directions must be the same and equal to 1=4. Note that this is exactly the number obtained
through the discretization of the governing equation (see Equation 5.109). Therefore, the discretized
equation may be interpreted, for a single particle, as
f
P
¼ P
E
f
E
þP
W
f
W
þP
N
f
N
þP
S
f
S
(5:110)
where P
i
is the probability of a walk toward the direction i. Each probability must be positive (in this
case equal 1=4) and the sum of all probabilities must equal 1.
Consider now that N particles leave the nodal point P and may arrive at points E, N, W, or S.
Since the probability to move in any of those directions is identical, the estimation of the field
variable at point P after the first step of the Monte Carlo method would be
f
P
¼
1
N
NP
E
f
E
þNP
N
f
N
þNP
W
f
W
þNP
S
f
S
ð Þ
¼
1
N
N
4
f
E
þ
N
4
f
N
þ
N
4
f
W
þ
N
4
f
S

(5:111)
In matrix notation,
f
I,J
¼
1
N
N
4
f
Iþ1,J
þ
N
4
f
I,Jþ1
þ
N
4
f
IÀ1,J
þ
N
4
f
I,JÀ1

(5:112)
In the general case, none of the values on the RHS of Equation 5.112 are known and further steps
are required. For the particular case considered only N=4 particles would have arrived at each of
the neighboring points after the first step. Accordingly, in a second step, only N=4 particles are
allowed to leave each one of the neighboring nodes. Referring to Figure 5.11, there are now 16
N
S
P E
W
FIGURE 5.11 The sixteen possible walks (shown by the arrows) of a random walker for the second step of
the estimation of the field variable at nodal point P.
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Modeling Approaches and Fundamental Considerations 215
possible future positions. Also, note that there will be four random walks arriving at the nodal
point P, and so on.
The estimate of the dependent variable at the nodal point P after the second step is then
f
Ii,J
¼
1
N
N
4
f
I,J
þ
N
8
f
Iþ1,Jþ1
þ
N
8
f
IÀ1,Jþ1
þ
N
8
f
IÀ1,JÀ1
þ
N
8
f
Iþ1,JÀ1
þ
N
16
f
Iþ2,J

þ
N
16
f
I,Jþ2
þ
N
16
f
IÀ2,J
þ
N
16
f
I,JÀ2

(5:113)
If the value of the dependent variable at the point of its arrival is known, then the random walk is
stopped. Therefore, Equations 5.112 and 5.113 are developed for consecutive steps until all random
walks have stopped.
The random walk may be sampled by selecting the decision required at each step, i.e., which
direction to follow, based on a range of random numbers (RN) [29]. For example, to decide if a walk
in a given direction will actually take place a RN* between 0 and 1 is used as follows:
If 0 < RN < P
E
then the walk will be from P to E (5:114a)
If P
E
< RN < P
E
þP
N
then the walk will be from P to N (5:114b)
If P
E
þP
N
< RN < P
E
þP
N
þP
W
then the walk will be from P to W (5:114c)
If 1 ÀP
S
< RN < 1 then the walk will be from P to S (5:114d)
Therefore, it is possible to numerically build a random path for any given walker (or particle)
starting at the nodal point of interest and ending at a point on the domain boundary. If N random
walkers are allowed to move randomly through the mesh starting at point (I, J), each one of them
will eventually arrive at a nodal point on the boundary—where the dependent variable has a known
value. Denoting the value of the dependent variable at the boundary by f
B
(i) for the random walker
i, the Monte Carlo estimate for f
I,J
considering N random walkers is
f
I,J
¼
1
N
X
N
i
f
B
(i) (5:115)
Clearly, the procedure described above does not require the computation of the entire unknown field
(as is the case for the finite-element, control-volume, and finite-difference methods); thus, the Monte
Carlo method is very efficient when one is interested in computing the dependent variable at
selected nodes in the mesh. In fact, due to this characteristic of the Monte Carlo method, it has
been coupled to more traditional numerical methods to improve computing performance in, for
example, virtual mold modeling [30].
When a constant source term is included in the analysis, the number of steps required for the
random walker to reach the boundary, m
i
, needs to be tallied. The Monte Carlo estimate for the node
(I, J) becomes
f
I,J
¼
1
N
X
N
i
f
B
(i) þ
S
f
Dx
2
4G
1
N
X
N
i¼1
m
i
(5:116)
* Most programming languages include either functions or routines to generate random or pseudorandom numbers.
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216 Handbook of Thermal Process Modeling of Steels
where
m
i
is the number of steps required for the random walker i to reach the boundary
S
f
is a constant source term
G is a (constant) physical property such as the thermal conductivity or the diffusion coefficient
The probability of the random walker to move in any given direction in the mesh may be related
to the ability of the medium to transport the property of interest. For example, if the properties are
allowed to vary within the field, then the governing equation would be
rÁ G(~x)rf(~x) ¼
@
@x
G(~x)
@f(x, y)
@x

þ
@
@y
G(~x)
@f(x, y)
@y

¼ 0 (5:117)
Integrating over a control volume and using central differencing,
G
e
A
e
f
E
Àf
P
ð Þ
dx
PE
ÀG
w
A
w
f
P
Àf
W
ð Þ
dx
WP
!
þ G
n
A
n
f
N
Àf
P
ð Þ
dx
PN
ÀG
s
A
s
f
P
Àf
S
ð Þ
dx
SP
!
¼ 0 (5:118)
Considering again a uniform grid with equal steps in the x- and y-directions (and, therefore, equal
areas for diffusion) and rearranging, one obtains
f
P
¼ P
E
f
E
þP
W
f
W
þP
N
f
N
þP
S
f
S
(5:119)
with
P
E
¼
G
e
=dx
PE
G
e
=dx
PE
ð Þ þ G
n
=dy
PN
ð Þ þ G
w
=dx
WP
ð Þ þ G
s
=dy
SP
ð Þ
(5:120a)
P
W
¼
G
w
=dx
WP
G
e
=dx
PE
ð Þ þ G
n
=dy
PN
ð Þ þ G
w
=dx
WP
ð Þ þ G
s
=dy
SP
ð Þ
(5:120b)
P
N
¼
G
n
=dy
PN
G
e
=dx
PE
ð Þ þ G
n
=dy
PN
ð Þ þ G
w
=dx
WP
ð Þ þ G
s
=dy
SP
ð Þ
(5:120c)
P
S
¼
G
s
=dy
SP
G
e
=dx
PE
ð Þ þ G
n
=dy
PN
ð Þ þ G
w
=dx
WP
ð Þ þ G
s
=dy
SP
ð Þ
(5:120d)
The numerator in each term of Equation 5.120 is the diffusion conductance per unit area in the given
flow direction while the denominator is the sum of the diffusion conductance per unit area for all
four possible flow directions. In a nonisotropic medium the probabilities will be higher for the
preferred directions of diffusive flow. On the other hand, the diffusion conductance per unit area
diminishes as the distance between any two given nodes increases, which will result in a smaller
probability for the random walker to go into that particular direction. Similar observations would
apply regarding the effect of the control-volume areas on the diffusion conductance if a nonuniform
mesh were adopted.
Let us now consider the implementation of the boundary conditions. A boundary condition of
the Dirichlet type is known as an absorbing barrier in the Monte Carlo nomenclature. As mentioned
earlier, if the random walker arrives at such a boundary the random walk is stopped. On the other
hand, a Neumann boundary condition is referred to as a reflecting barrier. Referring to Figure 5.12,
the discretized equation for a nodal point along the right boundary of a 2D Cartesian domain
(constant properties, unequal x and y step sizes) is
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Modeling Approaches and Fundamental Considerations 217
f
P
¼ P
E
f
E
þP
W
f
W
þP
N
f
N
þP
S
f
S
þP
1
f
1
(5:121)
with
P
E
¼ 0 (5:122a)
P
W
¼
Dy=Dx
(Dy=Dx) þ(Dx=(2Dy)) þ(lDy=G)
(5:122b)
P
N
¼
Dx=(2Dy)
(Dy=Dx) þ(Dx=(2Dy)) þ(lDy=G)
(5:122c)
P
S
¼
Dx=(2Dy)
(Dy=Dx) þ(Dx=(2Dy)) þ(lDy=G)
(5:122d)
P
1
¼
lDy=G
(Dy=Dx) þ(Dx=(2Dy)) þ(lDy=G)
(5:122e)
where
l is a constant interface transfer coefficient
P
1
is the probability of walking toward the surrounding medium
The probability functions for the random walk with constant step size for unsteady-state heat
transfer in a 2D Cartesian domain are summarized in Table 16.3 [28].
5.8 PHASE-FIELD METHOD
The final structural features after thermal processing of metallic materials define the mechanical
properties of the product. Therefore, mathematical modeling and computer simulation of the effect
of processing conditions on the evolution of structural features of the products of phase transitions in
thermal processing can be a powerful tool in process design and optimization. The evolution of
the thermal and concentration fields dictate the kinetics of the phase transitions and the structural
features in thermal processing. Thus, a suitable mathematical model requires the solution of the
(a) (b)
S
s
w
W
n
N
P ∞

W Δy
S
P
N
Δx/2
FIGURE 5.12 Monte Carlo domain discretization for a 2D diffusional problem near a boundary in a Cartesian
domain: (a) E-W-S-N notation; (b) sizes of the lateral sides of the control volume. The arrows show the four
possible future paths for a random walker.
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218 Handbook of Thermal Process Modeling of Steels
governing equations for mass, energy, concentration, and (if convective effects are important)
momentum at both the parent and the product phases, as well as in the transition zone between
them. However, the structural features occur at very different length scales, which complicates the
algorithms. For example, in solidification, the geometry of the pool profile and the mushy zone is
described at a macroscopic (1 mm to 1 m) length scale; the dendritic morphology and microse-
gregation patterns can be distinguished at a mesoscopic (10–1000 mm) length scale; and the grain
size and columnar-to-equiaxed transition occur at a microscopic (0.1–10 mm) scale [31]. Addition-
ally, interfacial boundary conditions need to be satisfied and the position of the interface must be
monitored continuously. The need to track the microscopic sharp interface between the parent and
the product phases constitutes the fundamental difficulty faced by traditional mathematical models.
The phase-field method overcomes this problem by defining a diffuse (as opposed to a sharp)
interface where a nonconserved structural parameter, known as the phase-field, varies smoothly
between the values of 0 and 1 in the parent and product bulk phases, respectively. The mathematical
problem is then changed from one involving tracking the advance of a sharp interface to another
where a system of stiff partial differential equations needs to be solved [32].
In contrast with other numerical methods, the domain considered in the phase-field method
includes only the diffuse interface and its neighborhood and is usually either a square (2D domains)
or a cube (3D domains). Accordingly, the domain discretization is accomplished using either
squares or cubes. To lower the number of computations the domain symmetry is fully exploited;
a ‘‘seed,’’ i.e., an initial phase-field distribution, is defined to start the simulation. An example of a
mesh for a single quadrant is shown in Figure 5.13.
Phase-field models require a redefinition of the governing equations of conservation laws in
terms of the phase-field and the formulation of a governing equation for the evolution of the phase-
field itself. The former may be accomplished using either an averaging or a variational method.
The averaging method consists in summing up the averaged conservation equations for the solid
and liquid phases [33]. Using this method, the following governing equations for mass, energy, and
species, considering both diffusive and convective transport, were derived:*
FIGURE 5.13 Domain discretization for a quadrant in a 2D Cartesian phase-field model.
* A phase-field modified momentum governing equation may also be found in Ref. [33].
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Modeling Approaches and Fundamental Considerations 219
rÁ (1 Àf)~v
L
½ Š ¼ 0 (5:123)
@
@t
(r h) þrÁ (1 Àf)r ~v
L
h
L
½ Š ¼ rÁ fk
S
rT
S
þ(1 Àf)k
L
rT
L
½ Š (5:124)
@
@t
fC
S
þ(1 Àf)C
L
½ Š þrÁ (1 Àf)~v
L
rC
L
½ Š ¼ rÁ f D
S
rC
S
þ(1 Àf)D
L
rC
L
½ Š (5:125)
where
f is the phase-field (1 Àf¼f
L
)
~v
L
is the average intrinsic liquid velocity
r is the mixture density
h is the mixture enthalpy
k is the thermal conductivity
T is the temperature field
C is the concentration field
D is the diffusion coefficient
L and S are the subindices that refer to the liquid and solid phases, respectively
The usual accumulation, convective flow, and diffusive flow terms may be identified in the previous
equations. Note that each equation contains the phase-field variable explicitly.
On the other hand, the variational form of, for example, the phase-field modified conservation
equation for specie i is [34]
@C
i
@t
¼ rÁ M
C
i
r
dF
dC
i
!
(5:126)
where
M
C
i
is a suitable mobility term
F is a local functional* used to define the free energy of the system
The coupling between the concentration field and the phase-field is implicitly defined through F.
It should be mentioned that although the phase-field variable is usually related to a fraction of
the product phase it might also represent the crystal orientation and other structural fields [34].
The phase-field is a nonconserved quantity, which implies that a governing equation cannot be
built from a phase-field balance. Based on the Gibbs–Thomson equation for an isotropic surface
energy, an equation for the evolution of the phase-field for a simple binary alloy is given by [33]
@f
@t
¼ m
k
G r
2
f À
(rfr)jrfj
jrfj
!
þm
k
T
m
ÀT þm
L
C
L
ð Þjrfj (5:127)
where
m
k
is a linear kinetic coefficient
T
m
is the equilibrium melting temperature of the pure substance
m
L
is the slope of the liquidus line
G is the Gibbs–Thomson coefficient
To complete the explicit definition of the phase-field equation, the phase-field profile is assumed to
vary as
* A functional is a function of functions.
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220 Handbook of Thermal Process Modeling of Steels
f ¼
1
2
1 Àtanh
~n
2d

(5:128)
where
~n is the coordinate normal to the interface
2d is the interface thickness
After substituting Equation 5.128 in Equation 5.127, the evolution of the phase-field is given by
@f
@t
¼ m
k
G r
2
f À
f(1 Àf)(1 À2f)
d
2
!
þm
k
T
m
ÀT þm
L
C
L
ð Þ
f(1 Àf)
d
!
(5:129)
Alternatively, the phase-field evolution equation model may be expressed as [32]
t(~n)
@f
@t
¼ À
dF
df
(5:130)
with the functional, for dendritic growth, defined by
F ¼
ð
"
[W(~n)]
2
2
jrfj
2
þf (f) þbl
u
2
2
#
(5:131)
In Equations 5.130 and 5.131
t is the characteristic time of attachment of atoms at the interface
W is the interface thickness
b is the normalization constant
l is a dimensionless parameter related to the strength of the coupling between the phase and
diffusion fields
u is the dimensionless temperature field
In this model
f (f) ¼ À
f
2
2
þ
f
4
4
(5:132)
The evolution of the phase-field together with the phase-field modified conservation equations
constitutes a system of partial differential equations, which is used to describe the evolution of the
structural features during phase transitions. Given that the phase-field parameter is present in all
partial differential equations, the system is fully coupled. On the other hand, the phase-field
approximation allows the solution of the evolution equations over the entire computational space
without referring to a specific phase [35]. The numerical solution of each of the partial differential
equations is usually carried out using an explicit finite-difference approximation (see Equations 5.12
through 5.14 for finite-difference formulae) although other numerical schemes have been imple-
mented [36]. The calculations derived using finite-differences may be computationally demanding
due to the fact that the maximum diffuse interface thickness should be of the order of the capillary
length (10
À10
m), which, coupled with a domain of 100 mmÂ100 mm, results in a very large
computational time in order to keep the numerical scheme explicit [35]. One way to overcome
this problem is to use a larger value for the interface thickness. Karma and Rappel [32] give a
detailed discussion of the computational limitations of the phase-field method and demonstrate the
convenience of using the so-called thin-interface limit.
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Modeling Approaches and Fundamental Considerations 221
5.9 CONCLUDING REMARKS
Efficient design and optimization of thermal processes rely on mathematical modeling and computer
simulation, which are based on governing equations and initial and boundary conditions represent-
ing the evolution of the fields of interest. To model industrial systems, the mathematical problem is
highly nonlinear and requires the implementation of numerical methods. Four of those methods
(finite element, finite volume, Monte Carlo, and phase-field) have been succinctly presented in this
chapter. Due to space limitations, issues related to convergence and stability have not been
discussed.
The reader must be aware that the field of numerical analysis related to the mathematical
modeling of thermal processes is not a static one. Driven by the need to produce efficient numerical
solutions, a number of developments continuously occur in both the numerical methods and the
hardware used.
REFERENCES
1. Themelis, N.J., Techniques of process analysis in extractive metallurgy, Metall. Trans., 3, 2021, 1972.
2. Szekely, J., The mathematical modelling revolution in extractive metallurgy, Metall. Trans. B, 19B, 525,
1988.
3. Brimacombe, J.K., The extractive metallurgist in an emerging world of materials, Metall. Trans. B, 20B,
291, 1989.
4. Ramos-Banderas, A. et al., Mathematical simulation and modeling of steel flow with gas bubbling in
through type tundishes, ISIJ Int., 43, 653, 2003.
5. Szekely, J., Evans, J.W., and Brimacombe, J.K., The Mathematical and Physical Modeling of Primary
Metals Processing Operations, John Wiley & Sons, New York, 1988, p. 16.
6. Emanuel, G., Analytical Fluid Dynamics, 2nd ed., CRC Press, Boca Raton, FL, 2001, p. 5.
7. Anderson, Jr. J.D., Computational Fluid Dynamics. The Basics with Applications, McGraw-Hill,
New York, 1995, p. 52.
8. Özis¸ ik, M.N., Heat Conduction, John Wiley & Sons, New York, 1980, p. 13.
9. Gerald, C.F. and Weatley, P.O., Applied Numerical Analysis, 7th ed., Pearson, Boston, MA, 2003,
Chapter 2.
10. Carnahan, B., Luther, H.A., and Wilkes, J.O., Applied Numerical Methods, John Wiley & Sons, New York,
1969, p. 429.
11. Ibid. ref. 7, Chapter 5.
12. Ibid. ref. 10, p. 343.
13. Ibid. ref. 6, p. 26.
14. Burnett, D.S., Finite Element Analysis. From Concepts to Applications, Addison-Wesley, Reading, MA,
1987.
15. Stasa, F.L., Applied Finite Element Analysis for Engineers, Holt, Rinehart and Winston, New York, 1985.
16. Zienkiewicz, O.C. and Taylor, R.L., The Finite Element Method, 4th ed., McGraw-Hill, London, 1988.
17. Denis, S., Sjöström, S., and Simon, A., Coupled temperature, stress, phase transformation calculation
model numerical illustration of the internal stresses evolution during cooling of a eutectoid carbon steel
cylinder, Metall. Trans. A, 18A, 1203, 1987.
18. Ibid. ref. 14, p. 97.
19. Ibid. ref. 14, Chapter 13.
20. Ibid. ref. 14, p. 189.
21. Ibid. ref. 14, p. 652.
22. Ibid. ref. 15, p. 59.
23. Ibid. ref. 14, p. 461.
24. Versteeg, H.K., and Malalasekera, W., An Introduction to Computational Fluid Dynamics. The Finite
Volume Method, John Wiley & Sons, New York, 1985.
25. Gosman, A.D., Pun, W.M., Runchal, A.K., Spalding, D.B., and Wolfshtein, M., Heat and Mass Transfer in
Recirculating Flows, Academic Press, London, 1969.
26. Ibid. ref. 24, p. 120.
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222 Handbook of Thermal Process Modeling of Steels
27. Patankar, S.V. and Spalding, D.B., A calculation procedure for heat, mass and momentum transfer in three-
dimensional parabolic flows, Int. J. Heat Mass Transfer, 15, 1787, 1972.
28. Haji-Sheikh, A., Monte Carlo Methods, in: Handbook of Numerical Heat Transfer, Minkowicz, W.J. et al.,
Eds., John Wiley & Sons, New York, 1988, Chapter 16.
29. Ames, W.F., Numerical Methods for Partial Differential Equations, 3rd ed., Academic Press, Boston, MA,
1992, p. 405.
30. Nastac, L., A Monte Carlo approach for simulation of heat flow in sand mold and metal mold castings
(virtual mold modeling), Met. Trans B., 29B, 495, 1998.
31. Nastac, L., Modeling and Simulation of Microstructure Evolution in Solidifying Alloys, Kluwer Academic,
Boston, MA, 2004, Chapter 1.
32. Karma, A. and Rappel, W.-J., Quantitative phase-field modelling of dendritic growth in two and three
dimensions, Phys. Rev. E, 57(4), 4323, 1998.
33. Beckermann, C. et al., Modeling melt convection in phase-field simulations of solidification, J. Comput.
Phys., 154, 468, 1999.
34. Gránásy, L., Pusztai, L., and Warren, J.A., Modelling polycrystalline solidification using phase-field
theory, J. Phys. Condens. Matter, 16, R1205, 2004.
35. Grujicic, M., Cao, G., and Miller, R.S., Computer modeling of the evolution of dendrite microstructure in
binary alloys during non-isothermal solidification, J. Mater. Synth. Process., 10(4), 191, 2002.
36. Raisin, I., Miller, W., and Succi, S., Phase-field lattice kinetic scheme for the numerical simulation of
dendritic growth, Phys. Rev. E, 72, 066705–1, 2005.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C005 Final Proof page 223 7.11.2008 5:47pm Compositor Name: BMani
Modeling Approaches and Fundamental Considerations 223
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6
Modeling of Hot and Warm
Working of Steels
Peter Hodgson, John J. Jonas, and Chris H.J. Davies
CONTENTS
6.1 General Introduction and Outline of Important Microstructure Processes........................ 225
6.2 Flow Curve Modeling—Single Pass ................................................................................. 226
6.2.1 General Hot Working Behavior .............................................................................. 226
6.2.2 Constitutive Models for Hot Working.................................................................... 228
6.2.3 Onset of Dynamic Recrystallization ....................................................................... 230
6.2.4 Advanced Constitutive Models Incorporating Dynamic Recrystallization ............ 231
6.3 Static Recrystallization....................................................................................................... 233
6.3.1 T
nr
Approach ........................................................................................................... 234
6.3.2 Models for Static Recrystallization......................................................................... 237
6.3.3 Strain-Induced Precipitation Models....................................................................... 241
6.3.3.1 Alternative Approach to Deformation and Recrystallization Modeling........ 243
6.3.3.2 Application of the Normalization Method to Softening between Passes ...... 243
6.3.4 Advanced Constitutive Model Incorporating Dynamic Recrystallization.............. 245
6.4 Grain Growth ..................................................................................................................... 247
6.5 Transformation and Final Mechanical Properties.............................................................. 248
6.6 Warm Working .................................................................................................................. 249
6.7 Stress Strain and Microstructure Modeling for Multipass Conditions .............................. 250
6.8 Advanced Simulation and Modeling Techniques.............................................................. 252
6.8.1 Cellular Automaton Simulations............................................................................. 253
6.8.2 Monte Carlo Potts Simulations ............................................................................... 258
6.8.3 Phase Field Simulations .......................................................................................... 261
6.8.4 Coupled Simulations ............................................................................................... 261
6.8.5 Common Problems.................................................................................................. 262
References ..................................................................................................................................... 262
6.1 GENERAL INTRODUCTION AND OUTLINE OF IMPORTANT
MICROSTRUCTURE PROCESSES
The hot working of steel involves a wide range of microstructural reactions, including both static
and dynamic effects. The modeling of these processes has been at both a fundamental and applied
level. The models have been developed to the stage where they have been used for design and
control of rolling mills, the prediction of mechanical properties, and the support of fundamental
research. One of the major trends in recent years has been to combine models that work over
different scale lengths (i.e., from continuum down to molecular level) to provide greater insight and
improved accuracy.
Within the steel industry, the most common models are those that represent the average state of
the microstructure and the effect of this on the mechanical response. This includes the response
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225
during hot and warm working processes and the final room temperature mechanical properties. For
these types of models, the important microstructural reactions that need to be considered include
.
Work hardening
.
Dynamic and static recovery
.
Dynamic, static, and metadynamic recrystallization
.
Dynamic and static precipitation
.
Grain growth
.
Transformation
The modeling of these processes generally involves following the events that occur at the micron
scale (e.g., change in grain size and fraction recrystallized) although many models also include some
measure of the dislocation density. However, the latter models are more concerned with an average
dislocation density due to its effect on the hot strength and driving force for recrystallization, rather
than following individual dislocations and their interactions.
The advantage of these relatively simple microstructural models is that they can be easily
integrated into thermal mechanical models of the process. Most online rolling mill models combine
a simple finite difference model for temperature calculation with mechanical equations for force and
torque. By following the microstructure evolution over the entire process and during cooling to
room temperature, using this approach, it is then possible to predict the mechanical properties.
To obtain more accurate understanding of the temperature–strain–strain rate fields over the cross
section of the steel, it is necessary to use finite element models for the thermomechanical aspects.
This is particularly the case for shape rolling where the simple mechanics analysis is inadequate.
As shown at the end of this chapter it is also now possible to combine finite element models with
more advanced microstructure simulation techniques, leading to so-called multiscale models.
The focus of the current chapter is the micron scale models as they demonstrate the general
principles and the important aspects of data generation and analysis. The other modeling approaches
outlined above will also be covered with an emphasis on their current abilities and limitations.
6.2 FLOW CURVE MODELING—SINGLE PASS
6.2.1 GENERAL HOT WORKING BEHAVIOR
The stress–strain behavior of austenite is characterized by work hardening to a peak, followed by a
decrease in stress with increasing strain until a steady state is reached (Figures 6.1 and 6.2). The
peak stress and associated strain increase with increasing strain rate and decreasing temperature. As
shown by Figure 6.2, the stress and strain to the peak stress also increase for more highly alloyed
steel, such as the stainless steel shown here.
This shape arises from the competing influences of work hardening, dynamic recovery, and
dynamic recrystallization. Austenite undergoes much less dynamic recovery than ferrite (this will be
covered in Section 6.6) and the buildup of strain in the matrix can lead to the initiation of
recrystallization during deformation, termed dynamic recrystallization [1]. The true onset of
dynamic recrystallization is difficult to assess and most use the strain for an easily distinguishable
volume fraction—often 5% recrystallization. Metallography of the quenched microstructure would
provide definitive evidence for the onset of dynamic recrystallization but it is very difficult from a
practical perspective. This is particularly the case for commercial low-carbon and microalloyed
steels. In these steels, it is necessary to be able to quench to room temperature quickly enough to
avoid any change in the austenite microstructure before transformation to martensite. If the
microstructure is fully martensitic, then the prior austenite grain boundaries can be etched, although
this is difficult for modern clean steels. In addition, steels with lower hardenability are difficult to
quench to a fully martensitic microstructure. Therefore, the most common method is to analyze the
stress–strain curves, as discussed below.
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226 Handbook of Thermal Process Modeling of Steels
The initiation of dynamic recrystallization for most steels occurs at between 50% and 80% of
the strain to the peak in the stress–strain curve. At peak stress the work hardening of the austenite is
balanced by the work softening due to the introduction of strain-free grains. The amount of dynamic
recrystallization at the peak varies with the alloy and deformation conditions, but is often around
20%. Beyond the peak the rate of generation of more strain-free grains leads to flow softening. The
dynamically recrystallized grains also deform and work harden, and at the steady state there is full
dynamic recrystallization and the rate of softening and hardening are balanced.
This microstructural evolution is shown in Figure 6.3 for the stainless steel deformed in Figure
6.2. This clearly shows the early nucleation of new equiaxed grains on the grain boundaries of the
original larger austenite grains. As deformation progresses, first the grain boundaries become
completely covered and this is followed by an increase in the volume fraction of grains nucleated
inside the original grains. It is also apparent that the grain boundaries are completely covered in new
recrystallized grains whereas for others there is little evidence of recrystallization.
0
20
40
60
80
100
120
140
160
0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6
Strain
S
t
r
e
s
s

(
M
P
a
)
900ЊC
925ЊC
950ЊC
975ЊC
1050ЊC
FIGURE 6.1 Flow curves for a C-Mn steel deformed at 0.1 s
À1
and at different temperatures.
0
20
40
60
80
100
0 0.5 1 1.5 2 2.5 3 3.5
Strain
S
t
r
e
s
s

(
M
P
a
)
1000ЊC
1100ЊC
1200ЊC
FIGURE 6.2 Flow curves for a 304 stainless steel deformed at 0.01 s
À1
and at different temperatures.
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Modeling of Hot and Warm Working of Steels 227
The modeling approaches that will be considered here are the empirical models that link the
stress to the deformation parameters: strain, strain rate, and temperature. The other approach is the
internal variable one where single parameter models will be considered.
6.2.2 CONSTITUTIVE MODELS FOR HOT WORKING
The empirical models for hot working attempt to directly link stress to the deformation parameters:
strain, strain rate, and temperature. One of the most important parameters in hot working is the
Zener Hollomon parameter, Z, also termed the temperature compensated strain rate:
100 µm 100 μm
(a)
ε e =0.3
100 μm
(b)
e =0.5
= 1
100 mm
(c)
e = 1.0
100 μm
(d)
e =2.0
100 μm
e = 3.0
(e)
FIGURE 6.3 Microstructural evolution of the 304 stainless steel deformed at 9008C and a strain rate of
0.01 s
À1
to different strains.
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228 Handbook of Thermal Process Modeling of Steels
Z ¼ _ « exp (Q
def
=RT) (6:1)
where
_ « is the strain rate (s
À1
)
Q
def
is the apparent activation energy for deformation
R is the gas constant
T is the deformation temperature (K)
The basic concept is that if a metal is deformed under two different strain rates and temperatures, but
the same Z, then the flow curves will be the same.
The stress at a given microstructural state, for example the steady-state stress where there is full
dynamic recrystallization, can then be related to Z through various equations. In general the steady-
state stress is rarely obtained and the peak stress is a more common measure. The three equations
that have been proposed are
1. The low stress law
s ¼ AZ
a
(6:2)
2. The high stress law
s ¼ A
0
Ln
Z
b
_ _
(6:3)
3. The unified law
s ¼ A
00
sinh
À1
(Z=b)
m
(6:4)
The low stress law was developed for creep conditions, but has also been applied in many empirical
models for hot working. The high stress law is rarely used, although it is suitable for the finishing
trains of hot strip mills. There are now cases where the unified law has been applied, usually by the
equivalence to the inverse hyperbolic sine expression:
sinh
À1
x ¼ ln x þ
ffiffiffiffiffiffiffiffiffiffiffiffiffi
x
2
þ1
_
_ _
(6:5)
The application of these laws also requires strain hardening to be incorporated. The simplest model
is power law hardening, which is suitable for low to moderate strains (e.g., up to a strain of 0.5).
Considering the low stress law with strain hardening gives
s ¼ s
0
«
a
Z
a
(6:6)
or on expansion
s ¼ s
0
«
a
_ «
a
exp(aQ
def
=RT) (6:7)
This form of the equation has found wide application in online modeling of hot working. One of the
advantages is that it is easy to obtain the model parameters and also it can be linearized by taking the
logarithms of both sides of the equation. However, because it only applies to a limited range of
conditions it is generally necessary to have different model coefficients for roughing mills (which
are closer to the low stress conditions) and finishing mills (which are closer to the high stress
conditions).
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Modeling of Hot and Warm Working of Steels 229
More complex work hardening laws can be incorporated in these approaches. It is also possible
to allow for the strain softening effects of dynamic recrystallization. First, though, a discussion on
how to determine the onset of dynamic recrystallization will be taken into account.
6.2.3 ONSET OF DYNAMIC RECRYSTALLIZATION
The direct measurement of the start of dynamic recrystallization is extremely difficult for the reasons
given above. Therefore, it is more common to examine the flow curves, and more importantly the
rate of work hardening (ds=d«) as the strain increases.
What is known as ‘‘linear work hardening’’ is only observed at relatively low temperatures, well
below those employed in hot (or even warm) working. At the latter temperatures, the flow curves are
always concave downward. This departure from linearity is associated with the operation of
dynamic recovery, which acts to remove dislocations and thereby reduce the rate of work hardening.
When dynamic recrystallization begins to play a role, the general shape of the curve does not depart
from its downward concavity. Instead, it is the curvature itself that begins to change as a result of the
operation of an additional softening mechanism [2]. A method for detecting the initiation of
dynamic recrystallization via the change in the rate of work hardening (the effect of the operation
of an additional softening mechanism) will now be described.
Some typical flow curves determined on an aluminum-killed (AK) steel at various temperatures
and strain rates are illustrated in Figure 6.4 [3]. For the present purposes, these curves must be
differentiated (to derive the work hardening rate) and so must be smoothed numerically. This can be
done using a ninth-order polynomial, for example. The derivative, u ¼ds=d« can then be calculated
and plotted against stress, as illustrated in Figure 6.5. The points of inflection in the three plots
correspond to the moment when the additional softening mechanism (dynamic recrystallization)
begins to play a role. Otherwise, the curves would simply continue their downward trends, without
changing their curvatures, as is normally observed when dynamic recovery is the sole softening
mechanism.
The stress levels (and therefore the strains) at the point of inflection can be determined more
precisely by performing a second differentiation. The values of –du=ds are shown plotted against
s in the inset. The stresses and strains identified in this way are displayed in Figure 6.6 and are
200
180
950ЊC, 10 s
−1
950ЊC, 1 s
−1
1050ЊC, 10 s
−1
1050ЊC, 1 s
−1
160
140
120
100
80
60
40
20
0
0 0.2 0.4
True strain
AK
T
r
u
e

s
t
r
e
s
s

(
M
P
a
)
0.6 0.8 1
FIGURE 6.4 Effect of temperature and strain rate on the flow curves of an AK steel. (From Poliak, E.I. and
Jonas, J.J., ISIJ Int., 43, 684, 2003.)
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230 Handbook of Thermal Process Modeling of Steels
associated with the onset of recrystallization, as outlined above. In this diagram, data for
Nb-microalloyed steel are also presented, as are the values of the peak stresses and strains. It
can be seen that the critical strains associated with the onset of dynamic recrystallization are
approximately half the strains associated with the peak stresses.
6.2.4 ADVANCED CONSTITUTIVE MODELS INCORPORATING DYNAMIC RECRYSTALLIZATION
While it is possible to incorporate dynamic recrystallization into the simple models, it is more
common to use phenomenological constitutive models that consider an internal structural parameter
(i.e., average dislocation density) for the work hardening term. In these approaches, it is assumed
that the stress during straining tends toward a saturation stress as a result of a dynamic equilibrium
between athermal work hardening (dislocation storage) and thermally activated work softening
(annihilation of dislocations). This is more realistic for the high strain behavior where dynamic
recrystallization is likely to occur.
60
600
500
400
300
200
950ЊC, 1 s
-1
950ЊC, 10 s
-1
S
t
r
a
i
n

h
a
r
d
e
n
i
n
g

r
a
t
e

q

(
M
P
a
)
100
0
80
1050ЊC, 1 s
-1
100 120 140
True stress s (MPa)
160 180
10
6
4
2
0
60 110
-
d
q
/
d
s
s (MPa)
160
1050ЊC, 1 s
-1
950ЊC, 10 s
-1
AK 950ЊC, 1 s
-1
210
8
200
FIGURE 6.5 Strain hardening plot for the AK steel.
250
200
AK
s
p
s
p
s
c
s
c
e
p
e
p
e
c
ε
c
Nb
Nb
AK
150
50
0
11 12 13
log Z log Z
14 15 16 11 12 13 14 15 16
100
T
r
u
e

s
t
r
e
s
s

(
M
P
a
)
1
0.8
0.6
0.2
0
0.4
T
r
u
e

s
t
r
a
i
n
FIGURE 6.6 Relation between the critical and peak stresses and strains for the AK and Nb steel.
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Modeling of Hot and Warm Working of Steels 231
In this approach the flow stress s
wh
at any time during strain hardening is assumed to be related
to the average dislocation density r by
s
wh
¼ s
0
þGba
ffiffiffi
r
p
(6:8)
where
s
0
and a are material constants
G is the shear modulus
b is the magnitude of the Burgers vector
The two favored approaches for modeling the evolution of the dislocation density are the
Mecking and Kocks [4] and Estrin and Mecking [5] models. While a number of authors favor the
Kocks and Mecking approach because the physical basis for this equation appears more appropriate
for hot working, the present authors have found that the Estrin and Mecking model tends to give a
better fit over a wide range of conditions for many steels.
In the Estrin and Mecking approach, the evolution of the average dislocation density during
deformation is given by
dr

¼ k
0
Àk
00
r (6:9)
where
« is the strain
k
0
is a coefficient related to the athermal storage of moving dislocations, which become
immobilized after traveling a constant distance
k
00
is a coefficient associated with dynamic recovery, which is thermally activated and,
therefore, temperature and strain rate dependent
Combining Equations 6.8 and 6.9, gives
s
wh
u ¼ k
0
Àk
00
s
2
(6:10)
where
u ¼ds
wh
=d« represents the work hardening rate
k
0
and k
00
are material constants
Therefore, a plot of s
wh
u vs. s
2
should be linear. Figure 6.7 shows this for stainless steel. There are
some departures from linearity, but to a first approximation it is reasonable and a significant
improvement over the Kocks and Mecking formulation, where a u–s plot should be linear but
shows pronounced curvature for all stresses.
Integration of Equation 6.10 leads to
s
wh
¼ s
ss
*
2
þ s
2
0
Às
ss
*
2
_ _
exp Àb« ð Þ
_ _
1=2
(6:11)
where
s
wh
is the flow stress during the work hardening regime
s
ss
*
¼
ffiffiffiffiffiffiffiffiffiffiffi
k
0
=k
00
_
is the hypothetical saturation stress
s
0
is the yield stress
b¼2k
00
is a material constant
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232 Handbook of Thermal Process Modeling of Steels
The hypothetical saturation stress s
ss
*
corresponds to the saturation stress attained during work
hardening and dynamic recovery. This can be modeled using the hyperbolic sine law (Equation
6.12). In the s
wh
u – s
2
examples this is obtained by extrapolating to s
wh
u ¼0.
Z ¼ A
0
sinh as
ss
*
_ _ _ ¸
n
(6:12)
Combining Equations 6.11 and 6.12 gives the overall work hardening curve. The flow softening by
dynamic recrystallization is then obtained by incorporating a softening term. Here the rate of flow
softening is given by an Avrami-type equation using strain rather than time:
X
dyn
¼ 1 Àexp Àk (« À«
c
)=(«
ss
À«
c
) ð Þ ½ Š
n
(6:13)
where
«
c
is the critical strain for the start of dynamic recrystallization
«
ss
is the strain where the steady-state region is reached
To generate the form of this equation, a softening expression is used:
X
dyn
¼ s
wh
Às ð Þ= s
wh
Às
ss,DRX
ð Þ (6:14)
where s
ss,DRX
is the steady-state stress at full dynamic recrystallization and s
wh
is the stress
expected in the absence of dynamic recrystallization. Therefore, the following equation is obtained
s ¼ s
ss
*
X
dyn
s
ss
*
Às
ss,DRX
_ _
(6:15)
with X
dyn
given by Equation 6.13.
6.3 STATIC RECRYSTALLIZATION
After deformation, the stored energy in the steel provides a driving force for recovery and
recrystallization. Due to the high stacking fault energy of austenite, the amount of recovery is
very small and most softening of the microstructure occurs by static recrystallization. As for
10,000
15,000
20,000
25,000
30,000
35,000
40,000
45,000
50,000
0 20,000 40,000 60,000 80,000 100,000
s
2
s
w
h
q
900ЊC, 0.01 s
−1
900ЊC, 0.03 s
−1
900ЊC, 0.1 s
−1
FIGURE 6.7 Value of s
wh
u as a function of s
2
for stainless steel under different deformation conditions.
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Modeling of Hot and Warm Working of Steels 233
dynamic recrystallization the nucleation happens predominantly on the original austenite grain
boundaries (Figure 6.8) and the recrystallization front grows into the deformed grain.
There are two types of static recrystallization processes. The process of nucleation and growth
of new grains is termed conventional static recrystallization, whereas metadynamic recrystallization
refers to the growth of grains that were nucleated during dynamic recrystallization. The recrystal-
lization behavior in early studies showed a clear change in behavior during unloading when a small
amount of dynamic recrystallization had occurred. For example, the rate of recrystallization did not
increase with increasing strain beyond this point and also the sensitivity to strain rate and tempera-
ture changed [6]. This supported a clear change in mechanism from conventional static recrystal-
lization. However, as will be shown in the following sections, more recent work has suggested that
there is a much more complex change in recrystallization behavior. A more convenient description
used now is strain-dependent and strain-independent recrystallization.
In the following sections, the modeling of recrystallization between deformations will be
followed using this definition. First, a simple experimental approach to develop an understanding
of interpass recrystallization is presented.
6.3.1 T
nr
APPROACH
During steel rolling at high temperatures, the workpiece usually recrystallizes during the interpass
intervals between successive reductions. As the workpiece cools, a temperature is generally reached
at which recrystallization stops. This temperature is known as the recrystallization-stop temperature
or no-recrystallization temperature and is conventionally referred to as the T
nr
. This temperature is
of considerable importance in the design of rolling schedules. For this reason, a convenient method
has been devised to determine this temperature based on the use of torsion testing to simulate the
time–temperature–deformation schedule.
Before describing this test, it must be pointed out that the T
nr
is not a fixed temperature for a
given steel, such as a melting point or phase transition temperature. It depends instead on the details
of the schedule, including the cooling rate and interpass time. Thus, in processes such as plate
rolling, where the interpass times are rather long (e.g., 10–20 s), the T
nr
may not in fact be reached at
all unless another mechanism, such as carbonitride precipitation, intervenes (see below). Con-
versely, when the interpass times are very short, as in rod rolling (e.g., less than 0.1 s), recrystal-
lization will cease at relatively high temperatures, even in the absence of carbonitride precipitation.
In such cases, the presence of solutes plays an important role in retarding recrystallization [7].
An example of a torsion simulation of the rolling of a Nb-microalloyed steel in a Steckel mill is
presented in Figure 6.9 [8]. Here, the sample was cooled at 18C=s, where 30 s interpass times were
50 μm
FIGURE 6.8 Nucleation of recrystallization on the original austenite grain boundaries.
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234 Handbook of Thermal Process Modeling of Steels
used, and the pass strain was 0.3. Simulated rolling began at about 12008C and the material was
308C cooler when each successive pass was applied. Several features of this diagram are of interest
at this point. The first is that considerable work hardening is displayed in the first seven passes, even
though the temperatures range from 12008C down to 10208C. That is, the flow stress doubles
following yielding (and can even triple if larger pass strains are used). The second is that there is
considerable softening following unloading. This is of course caused by static recrystallization.
Finally, the gradual increase in the approximate level of each curve, from about 50 MPa to over 100
MPa, is entirely associated with the cooling of the workpiece.
Turning now to passes 8–12, it is clear that the shapes of the curves have changed. No longer
does softening (recrystallization) take place between passes. Thus, the workpiece has passed
through the T
nr
between passes 7 and 8 (i.e., between 10208C and 9908C). Another difference is
that the stress level (to which the rolling load is proportional) now increases more rapidly with
decreasing temperature than above the T
nr
. This is because of the work hardening that is retained in
the absence of recrystallization. The retained strain adds a second component of flow stress increase
to that associated with temperature decrease.
On cooling beyond pass 12, it can be seen that the flow stress decreases. This decrease is
associated with deformation in the two-phase, austenite þferrite region. The direct cause of the
decrease is that ferrite is softer than austenite at the same deformation temperature. Passes 13 and 14
involve deformation in the intercritical region (between Ar
3
and Ar
1
). Once the transformation is
complete, e.g., at pass 16, only the ferrite phase is present during further deformation.
One way of determining the T
nr
, Ar
3
, and Ar
1
as measured in torsion simulations is illustrated in
Figure 6.10 [8]. This type of diagram is constructed by first calculating the mean flow stress (MFS)
associated with each rolling pass. This is defined by
MFS ¼
1
«
Â
_
s d« (6:16)
Strain
S
t
r
e
s
s

(
M
P
a
)
S
t
r
e
s
s

(
k
s
i
)
300
250
200
150
100
50
0
1 2 3 4 5 0
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
FIGURE 6.9 Stress–strain curves of torsional simulation of average schedule (final pass temperature ¼7458C).
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Modeling of Hot and Warm Working of Steels 235
Here « represents the pass strain over which the integration of the flow stress s is carried out. The
value of MFS associated with each rolling pass is then plotted against the inverse absolute
temperature of the particular pass. To produce a smoother curve, the results of several simulations
are generally combined in a single plot (e.g., four trials in Figure 6.9).
On this diagram, the T
nr
is defined as the point of intersection of the two straight lines fitted to
the data points associated with deformation above (in region I to the left) and below (in region II to
the right) the T
nr
. Because the actual transition from full recrystallization to no recrystallization is a
gradual one, involving a temperature interval of partial recrystallization, the T
nr
is not an exact
temperature. The Ar
3
is usually defined as the point on the curve where the cooling behavior departs
significantly from that established in region II. In a similar manner, the Ar
1
is defined as the point at
which the intercritical (region III) behavior departs significantly from the extrapolated temperature-
increase behavior of region IV.
The T
nr
s associated with various steels have been measured by numerous researchers. Because
of the importance of this parameter in the design of rolling schedules, particularly for plate rolling,
correlations have been derived relating the experimental values to the chemical compositions of the
steels. One such correlation is [8]
T
nr
¼887 þ464 Cþ890 Ti þ363 Al À357 Si þ6445 Nb À644
ffiffiffiffiffiffi
Nb
p
þ732 VÀ230
ffiffiffiffi
V
p
(6:17)
The effects of Nb, Ti, Al, and V addition on the T
nr
can also be compared graphically, as indicated in
Figure 6.11 [10,11]. Here it can be seen that Nb addition has by far the most powerful effect on the
T
nr
, followed by Ti and Al, and that V has the least influence.
One word of caution with the T
nr
test and using the analysis in Figure 6.10 is that this type of
plot is essentially based on the high stress law (s / (1=T)) and it is possible to see a change in slope
even for full recrystallization in some tests. However, by combining this analysis with the careful
examination of the actual multihit flow curves it is possible to remove this problem.
0.65
300
1265
(2300)
1060
(1940)
903
(1660)
Temperature (ЊC (ЊF))
780
(1435)
680
(1255)
250
200
150
100
M
e
a
n

f
l
o
w

s
t
r
e
s
s

(
M
P
a
)
M
e
a
n

f
l
o
w

s
t
r
e
s
s

(
k
s
i
)
50
0
44
36
29
22
15
7
0
0.7
I II III IV
0.75 0.8 0.85
1000/T (1/K)
T
nr
Ar
3
Ar
1
0.9 0.95 1.0 1.05
FIGURE 6.10 MFS as a function of 1000=T.
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236 Handbook of Thermal Process Modeling of Steels
6.3.2 MODELS FOR STATIC RECRYSTALLIZATION
The kinetics of static recrystallization follows the typical Avrami-type relationship with time, in
both the strain-dependent and -independent regions:
X ¼ 1 Àexp (Àkt
n
) (6:18)
where
X is the fraction recrystallized
t is the holding time
k and n are constants
An example of the fit between the data and this model is shown in Figure 6.12.
In this case, k is a complex function of the strain, strain rate, temperature, and composition.
Sellars introduced [11] the concept of a time constant into Equation 6.18. This time constant is
generally the time to 50% recrystallization. Others have used the time for the start (e.g., 5%) or
finish (e.g., 95%) recrystallization as these are often the times you want to know. However, these are
very difficult to determine experimentally. Besides the fact that 50% recrystallization is easier to
measure, any error in this measurement has a small error in the time. This is clearly shown in Figure
6.12 where an error of Æ10% in the amount of recrystallization gives a much smaller error than for
the other two times.
If the data for a wide range of steels are considered, then the common feature for t is that t
0.5
shows two distinct regions (Figure 6.13). As noted above it was originally proposed that the lower
Nb
Ti
1000
900
T
n
r

(
Њ
C
)
800
0 0.10
Initial solute content (at %)
0.20
Al
V
FIGURE 6.11 Effect of different alloying elements on T
nr
temperature. (From Cuddy, L.J., International
Conference on Thermomechanical Processing of Microalloyed Austenite, DeArdo A.J., Ratz G.A., and Wray
P.J., Eds., The Metallurgical Society of AIME, Pittsburgh, PA, 1981, 129.)
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Modeling of Hot and Warm Working of Steels 237
strain behavior where the rate of recrystallization increases with strain was conventional static
recrystallization, whereas the higher strain behavior was metadynamic recrystallization. The early
definition of metadynamic recrystallization was the growth of nuclei, or small grains that formed
during deformation (i.e., by dynamic recrystallization). The reason for this was that the change in
behavior (marked by «* in Figure 6.13) was close to the peak strain. At low Z values, typical of
those used in many laboratory tests, this is the case. However, at high Z and higher alloy contents it
is now clear that «* can be greater than «
p
. Therefore, the strain-dependent region must contain a
mix of conventional static and metadynamic recrystallization and the exact behavior above «* is
uncertain. Therefore, it is now proposed to call these two regions strain-dependent and strain-
independent rather than to assign a single mechanism to each behavior. One recent interesting
observation in austenitic stainless steel was that this change occurred at $50% of dynamic
recrystallization [12]; however, more work is required to develop an overall understanding.
0
10
20
30
40
50
60
70
80
90
100
10 100 1000
Time (s)
S
o
f
t
e
n
i
n
g

(
%
)
t
5
± 10%
t
50
±10%
t
90
± 10%
FIGURE 6.12 Softening fraction as a function of time for a 304 stainless steel deformed at 9008C and 0.1 s
À1
to « ¼1.
0.2 0.4 0.6 0.8 1 2 4 6
10
100
1000
e

e

e

e

0.01 s
−1
0.03 s
−1
0.1 s
−1
1.0 s
−1
e
p
e
c
T
i
m
e

f
o
r

5
0
%

s
o
f
t
e
n
i
n
g
,

t
5
0

(
s
)
Strain
FIGURE 6.13 Effect of strain rate on time for 50% softening at a constant temperature of 9008C in a 304
stainless steel.
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238 Handbook of Thermal Process Modeling of Steels
Using the time to 50% recrystallization as the time constant, Equation 6.18 becomes
X ¼ 1 Àexp À0:693
t
t
0:5
_ _
n
_ _
(6:19)
where
t
50
¼ A«
Àp
_ «
Àq
d
r
0
exp
Q
rex
RT
_ _
(6:20)
This can be applied to both the strain-dependent and -independent regimes. For example, the
coefficients in Table 6.1 have been obtained for the steels shown using hot torsion tests. The
important points to note from this table are that the strain-dependent region has a strong sensitivity
to strain, and temperature and is a weak function of strain rate, whereas in the strain-independent
region the opposite is the case.
These equations assume that there is an independent effect of strain rate and temperature.
However, it has been shown in an earlier section that for hot working the strain rate effect could
act through the Zener Hollomon parameter, Z. If this is included in Equation 6.20 then the following
equation and constants in Table 6.2 are obtained:
t
0:5
¼ A
0
«
Àp
Z
Àq
d
r
0
exp
Q
rex
RT
_ _
(6:21)
TABLE 6.1
t
50
Equations for Postdeformation Recrystallization in Different Steels
Strain Dependent Strain Independent
Grade p q Q
app
(kJ=mol) p q Q
app
(kJ=mol) Ref.
SS 304 1.48 0.42 207 0 0.61 48 [12]
C-Mn 2 0.34 215 0 0.8 83
HSLA 2 0.37 330 0 0.83 97 [13]
IF 2 0.37 250 0 0.8 70
IF 1.9 0.4 192 0 0.8 89 [14]
IF (B) 1.9 0.4 293 0 1 89
X65 2.5 0.3 390 [15]
TABLE 6.2
t
50
Equations for Postdeformation Recrystallization Using Z in Different Steels
Strain Dependent Strain Independent
Grade p q Q
rex
(kJ=mol) p q Q
rex
(kJ=mol) Ref.
SS 304 1.48 0.42 375 0 0.61 292 [12]
C-Mn 2 0.34 354 0 0.8 222
HSLA 2 0.37 567 0 0.83 334 [13]
IF 2 0.37 436 0 0.8 255
IF 1.9 0.4 372 0 0.8 269 [14]
IF(B) 1.9 0.4 497 0 1 293
X65 2.5 0.3 606 [15]
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Modeling of Hot and Warm Working of Steels 239
The Q
rex
in this case is likely to be closer to the real Q
rex
. However, to obtain the true Q
rex
requires
a more complicated experimental program. To only obtain the thermal effects would require the
samples to be deformed at a given deformation temperature and then recrystallized at the tempera-
ture of interest. This is the approach used for recrystallization after cold rolling. This is not practical
in hot working where the deformation and annealing temperatures are generally the same. There-
fore, Q
rex
in these types of equation is only an apparent activation energy.
Using this approach, though, leads to some interesting changes between the strain-dependent
and -independent regimes. Now the two apparent activation energies for recrystallization are much
closer together, although not always the same as was originally proposed for C-Mn steels [16]. It is
still not clear what the significance of these differences is.
The solute drag effect from elements such as Nb, Mo, and Ti acts both through the constant A
and the apparent activation energy. There are no completely comprehensive models to account for
all of the solute drag effects and the general preference is to essentially divide the model coefficients
into similar steel grades. One model that has been developed for Nb steels with 0.01–0.03 wt% Nb
is [17]
t
50
¼ (À5:24 þ550[Nb]) Â10
À18
«
À4:0þ77[Nb]
d
2
0
exp
330,000
RT
(6:22)
In this case, Nb is also acting through strain sensitivity. The reason for this is that solute drag affects
the work hardening and dynamic recovery rates and therefore this would be expected to alter the
strain sensitivity.
The role of solute drag in retarding recrystallization is clearly demonstrated in Figure 6.14,
where the Ti IF steel with 0.083% Ti is about two times slower than the plain C steel, while the
Nb-microalloyed steel with 0.024% Nb is a further three times slower. Another interesting feature is
how the sensitivity of recrystallization to composition is much stronger for the strain-dependent than
strain-independent regimes. As will be shown in the following section, it is very important to be able
to model the effect of solute elements on the recrystallization behavior as this also has an indirect
effect on the precipitation behavior.
Recrystallization also leads to a change in the grain size of the microstructure. Again there are
two basic equations for the strain-dependent and strain-independent recrystallized grain sizes [18]:
0.1 0.2 0.4 0.6 0.8 1 2 4
0.1
0.2
0.4
0.6
0.8
1
2
4
6
8
10
20
40
IF
C-Mn
HSLA
T
i
m
e

t
o


5
0
%

s
o
f
t
e
n
i
n
g
,

t
0
.
5

(
s
)
e
FIGURE 6.14 Role of solute drag in retarding recrystallization kinetics.
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240 Handbook of Thermal Process Modeling of Steels
d
rex
¼ «
À0:5
d
0:4
0
exp
45,000
RT
_ _
Strain-dependent (6:23)
d
md
¼ 2:6 Â10
4
Z
À0:23
Strain-independent (6:24)
It is still unclear whether the change from a strain-dependent to -independent recrystallized grain
size occurs at the same strain as for the recrystallization kinetics, as there is limited data available.
One of the interesting features of this is that the grain size in the strain-independent region is
between 1.5 and 2 times the steady-state dynamic grain size and only depends upon Z as in the case
of the dynamically recrystallized grain size. This suggests that this mechanism has the potential to
lead to very fine grains at high strain rates.
The effect of composition also has not been extensively studied although it would appear that
elements that favor solute drag, such as Nb, tend to lead to a finer recrystallized grain size in the
strain-dependent region. It is difficult to exactly compare in the strain-independent region as the Z
parameter will have a different activation energy. This again highlights one of the difficulties when
comparing across steel grades with these equations; any effect that changes Q
def
will have an
indirect effect on the other terms in these equations.
6.3.3 STRAIN-INDUCED PRECIPITATION MODELS
It is now generally accepted that the complete retardation of recrystallization between deformations
is due to strain-induced precipitation. Here fine precipitates form on the dislocation structure and
effectively stop the nucleation and growth of new grains. There is still debate regarding the exact
mechanism(s) through which this occurs. For some time the accepted view was that the precipitates
form on the grain boundaries or subgrain boundaries and exert a pinning force sufficient to stop the
migration of the bulges formed at the original grain boundary. However, Sellars and coworkers [19]
have proposed that the main cause of retardation is that the precipitates form on the dislocation
network within the grains, which reduces the amount of recovery that is a necessary precursor to
recrystallization. They have used advanced electron microscopy techniques to show the presence of
these very fine precipitates on dislocations.
The exact mechanism is not that important for most of the modeling approaches to date as they
are based on predicting the driving force for precipitation. However, for some of the more advanced
models being developed for the hot working of steels the actual mechanism will become more
important.
The Dutta and Sellars [20] model to predict the time for the start of strain-induced precipitation,
t
ps
(or time to 5% precipitation, t
0.05ps
) as a function of the process variables and composition, is
t
ps
¼ t
0:05
¼ 3 Â10
À6
[Nb]
À1
«
À1
Z
À0:5
exp
270,000
RT
_ _
exp
2:5 Â10
10
T
3
( ln k
s
)
2
_ _
(6:25)
This was based on an inversion of the standard equation for steady-state nucleation rate, J, of the
form
J ¼ NZbexp (ÀDG*=kT) (6:26)
where
N is the density of nucleation sites per unit volume
Z is the Zeldovich nonequilibrium factor
b is the rate of atomic attachment to the critical nucleus
DG* is the critical free energy for nucleation
k is Boltzmann’s constant
Gur/Handbook of Thermal Process Modeling of Steels 190X_C006 Final Proof page 241 3.11.2008 1:55pm Compositor Name: JGanesan
Modeling of Hot and Warm Working of Steels 241
This expression can be reduced to
J ¼ (N=a
2
)[Nb]D
0
exp (ÀQ
diff
=RT) exp (ÀDG*=kT) (6:27)
where
[Nb] is the molar concentration of Nb
D
0
is the diffusion coefficient for Nb in austenite
Q
diff
is the activation energy for diffusion of Nb in austenite
a is the lattice parameter
The critical free energy for the formation of the nucleus can be divided into the chemical driving
force for nucleation and the volume strain energy due to nucleus formation. Dutta and Sellars
proposed that the latter could be ignored, as Nb(C,N) is incoherent with the matrix. In this case,
DG* is then inversely proportional to the square of the chemical driving force for nucleation, DG
v
.
This, in turn, can be related to the solubility product:
DG
v
¼ À(RT=V) ln k
s
(6:28)
k
s
¼ [Nb] [C þ12N=14]
sol
=10
2:26À6770=T
(6:29)
where
V is the molar volume
k
s
is the solubility product as defined above
In another work by one of the present authors in the development of Equation 6.22, the constant at
the front of Equation 6.25 was doubled, which is in the range of data by Dutta and Sellars.
Figure 6.15 shows the predicted precipitation start curves for a strain of 0.3 for a typical micro-
alloyed steel with 0.03 Nb along with the softening curve for the high-temperature recrystallization
1.E+05
1.E+04
1.E+03
1.E+02
1.E+01
1.E+00
1.E−01
1.E−02
1.E−03
6 7 8 9 10 11 12
(1/T (K)) 10,000
t

(
s
)
t
20
Nb steel
t
20
C-Mn steel
t
Precipitation
FIGURE 6.15 Precipitation and recrystallization start curves at an applied strain of 0.3.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C006 Final Proof page 242 3.11.2008 1:55pm Compositor Name: JGanesan
242 Handbook of Thermal Process Modeling of Steels
behavior of both this steel and a simple C-Mn steel. The intersection between the precipitation and
recrystallization start lines corresponds to the temperature above which recrystallization is controlled by
solute drag (significant recrystallization occurs before precipitation), and below which it is controlled
by precipitationand precipitate coarsening (i.e., precipitation occurs before significant recrystallization).
The important feature is that if there was no solute drag (i.e., if the steel recrystallized at
a similar rate to the C-Mn steel as shown by the t
20
C-Mn curve) then the intersection would be
$8408C whereas it is $9508C for the Nb steel. In part this explains why V and Ti are not as
effective in stopping recrystallization during rolling, as they have a very low solute drag effect
compared to Nb. Therefore, even if these elements had a driving force for precipitation similar to the
Nb(CN), recrystallization would occur rapidly and remove the deformation driving force before
formation; this has been demonstrated for a V containing steel [21].
6.3.3.1 Alternative Approach to Deformation and Recrystallization Modeling
It is frequently useful to be able to predict stress values at arbitrary strains and at temperatures and
strain rates of industrial interest. This can be done using the normalization procedure described
below. First, it should be noted that the peak stresses and associated strains in sets of stress=strain
curves determined over a series of temperatures and strain rates depend only on the Zener–
Hollomon parameter, Z ¼ _ « exp(Q=RT), where _ « is the strain rate, Q the activation energy of the
deformation, T the temperature, and R the universal gas constant. Thus, the peak stress s
p
is given
by s
p
¼F(Z) and the peak strain «
p
by «
p
¼C(Z). Normalized stress–strain curves can now be
produced by dividing given values of s by s
p
and of « by «
p
.
Two normalization parameters are now introduced, u ¼s=s
p
and w¼«=«
p
. These cover the
range from 0 to 1 and are independent of Z. Thus u ¼s(Z, w)=s
p
¼f(w) describes the flow curve in
this approach. Cross-multiplication and substitution leads to the relation s(Z, w) ¼F(Z) Á f(w),
which is applicable to any stress before the peak. Expressed in this way, the flow stress at any
given moment is a product of a thermal component, F(Z), which specifies the rate of the controlling
mechanism under the selected conditions of temperature and strain rate, and an athermal contribu-
tion to the flow stress, f(w), which describes the temperature-independent hardening behavior.
Some normalized stress–strain curves for the AK steel of Figure 6.16 prepared with the aid
of this formalism are presented in Figure 6.17. Such u vs. w plots can be differentiated to obtain the
Z-independent work hardening rate:
Q ¼ {{@u=@w}
«
¼ {@u=@w}
w
where the two derivatives are identical because w¼«=«
p
at a constant strain rate. In this way, the
u vs. s plots illustrated above can be replaced by Q vs. u plots, their normalized equivalents. Here,
the values of Q at the inflection point, Q
c
, can again be identified with the initiation of dynamic
recrystallization. Such normalized descriptions of work hardening are of particular utility in the
modeling of strip rolling, when the temperature and strain rate are changing continuously, even
within a single roll bite. Further details of the application of this method to industrial rolling can be
found in Ref. [22].
6.3.3.2 Application of the Normalization Method to Softening between Passes
The use of normalized stress–strain curves is not only applicable to work hardening at different
temperatures and strain rates, but can be extended to the occurrence of softening between passes.
For this purpose, the effects of static recovery must be neglected. Under rolling conditions, this is
largely justified because the MFS determines the rolling load and not the yield stress. While static
recovery affects the yield stress, it has little influence on the MFS because the loss of dislocations
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Modeling of Hot and Warm Working of Steels 243
attributable to recovery during an interpass interval is quickly made up during the first 2% or 3% of
straining in the next pass.
The effect of softening by recrystallization during increasing interpass times is depicted in
Figure 6.18. Here it can be seen that as the holding time is increased, the flow stress of the material
regresses further and further back toward the origin of the curves. Determination of the softening
rates that apply during rolling can thus be performed in the laboratory, under simplified conditions,
and algebraic expressions fitted to the observations. The resulting equations can then be employed
in mill simulations.
The effect of the increasing speed of successive mill stands is illustrated in Figure 6.19, where
an experiment was carried out at 9508C, but at strain rates of 1 s
À1
(first pass) and 5 s
À1
(second
pass). It can be seen that the use of a suitable strain rate normalization procedure brings the 5 s
À1
200
180
160
140
120
T
r
u
e

s
t
r
e
s
s

(
M
P
a
)
100
80
60
40
20
0
0 0.2 0.4 0.6
True strain
0.8
950ЊC, 10 s
−1
1050ЊC, 10 s
−1
1050ЊC, 1 s

−1
950ЊC, 1 s
−1
AK
1
FIGURE 6.16 Effect of strain rate and temperature on the flow curves of AK steel.
1.2
AK, 950ЊC–1050ЊC, 1–10 s
−1
0.8
0.6
0.4
0.2
0
0 0.2 0.4 0.6
e/e
p
s
/
s
p
0.8 1 1.2
a
1
FIGURE 6.17 u–w (normalized stress-strain) plots for AK steel.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C006 Final Proof page 244 3.11.2008 1:55pm Compositor Name: JGanesan
244 Handbook of Thermal Process Modeling of Steels
curve into coincidence with the first pass curve determined at 1 s
À1
. Thus, the true (normalized)
softening applicable to the pass interval is actually 53% and not 37%. Further details of this
procedure, which is particularly applicable to static recrystallization, can be found in Ref. [23].
6.3.4 ADVANCED CONSTITUTIVE MODEL INCORPORATING DYNAMIC RECRYSTALLIZATION
A number of researchers are developing models for recrystallization that are more closely based on
physical phenomena. In this case, the rate of recrystallization will be related to factors such as the
dislocation density, the subgrain misorientation, the nucleation density, and the boundary mobility.
Pietrzyk and coworkers have developed a number of models along these lines with differing degrees
of complexity.
The model is based on an approach by Sandstrom and Lagneborg [24], who developed an
equation describing the evolution of the dislocation density as a function of the deformation
conditions. As described in the following section, aspects of this have been modified in the light
of recent developments. The model and calculation structure have been described in detail else-
where [25] and the following summarizes the key features.
1.2
0.8
0.4
0
0 0.4
Nb steel
AK
steel
t
3
t
2
t
1
t
1
< t
2
< t
3
0.8
e/e
p
s
/
s
p
1.2
FIGURE 6.18 Fractional softening in terms of the normalized flow curves.
0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
0 0.2 0.4 0.6
Normalized strain e/e
p
N
o
r
m
a
l
i
z
e
d

s
t
r
e
s
s

s
/
s
p
0.8 1 1.2
950ЊC
1.4
True strain
X = 53%
180
160
140
120
100
T
r
u
e

s
t
r
e
s
s

(
M
P
a
)
80
60
40
20
0
0 0.1 0.2
1 s
−1
x = 37%
x = 53%
5 s
−1
1 s
−1
0.3 0.4 0.5
950ЊC
0.6
FIGURE 6.19 Use of normalized curves to determine fractional softening in AK steel when the strain rate
changes from one pass to another.
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Modeling of Hot and Warm Working of Steels 245
The overall equation describing the evolution of the dislocation population is
dG(r, t)
dt
¼ f(D«) Àg(«) À
vy
D
mtp(r,t) (6:30)
where
f(D«) represents the athermal storage (hardening) of dislocations
g(«) is the thermally activated softening (recovery), while the final term represents the changes
caused by recrystallization, with t ¼mb
2
=2
There are a range of equations used to describe each of the physical phenomena [25] incorporated in
this model. The fluctuations in the dislocation density due to storage, recovery, and recrystallization
are described by the evolution of the volume distributions of dislocations G(r, t)dr [25], which has a
dislocation density between r and r þdr at time t, where G(r, t) is the distribution function. In the
evolutionary model, each fraction of the dislocation population is considered; there are also variants
where only the average fraction is considered as this provides more rapid calculation times.
The behavior during deformation is handled in a way similar to the single parameter
(i.e., dislocation density) models described above such as Estrin and Mecking. Once deformation
is interrupted the storage of dislocations ceases and the evolution of the dislocation density is
controlled by recovery and recrystallization. The equations for dislocation population, grain
refinement, and grain growth are then solved as a function of time for each interval of dislocation
density.
The use of a dislocation population rather than a single average density also introduces
complications into the order of the calculations. For example, during work hardening it is necessary
to first calculate the hardening of the dislocation population with the highest dislocation density;
otherwise, there will be positive feedback in the calculation. For recrystallization, the order of
dislocation densities in which the calculation is performed is unimportant as this process moves
the dislocation density from its current value to zero and so will not impact on neighboring
dislocation density intervals.
The difficulty with these models is in obtaining data to allow the tuning of the model
coefficients. One of the reasons for this is that in a number of cases certain parameters can be
coupled. For example, in most cases the dislocation density will increase while the subgrain size
decreases during a single deformation test.
At present this model still has a number of limitations. Some of these include
1. Use of a single dislocation type to describe the internal state of the material during
deformation and recrystallization. Others [24] have suggested that there are two major
dislocation populations with different rates of evolution and effects on the microstructure.
2. No information regarding misorientations across grain and subgrain boundaries. The
amount of stored energy and the driving force for recrystallization are also dependent
on the angle of misorientation across boundaries. The heterogeneity in the distribution
of stored energy and the spread in misorientation increases with the development of
subboundaries and is expected to influence the nucleation and growth of recrystallization.
3. Assumption that the subgrain structure is established at an early stage of deformation. The
subgrain size is initially dependent on
ffiffiffi
r
p
and then reaches a steady-state size given by an
empirical equation related to the Zener–Hollomon parameter [14,15].
4. The model does not take into account the different orientations within the material and their
consequences on the mechanical (i.e., stress–strain) behavior. It assumes that all grains
follow the same hardening law and that one grain size is associated with one dislocation
density.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C006 Final Proof page 246 3.11.2008 1:55pm Compositor Name: JGanesan
246 Handbook of Thermal Process Modeling of Steels
Importantly, the model assumes that all evolution equations of dislocation population and grain size
are the same during and after deformation. Hence, the mechanisms that take place during dynamic
and static recovery or during dynamic, static, or metadynamic recrystallization are assumed to be the
same. However, it is interesting to note that the model was able to fit both the dynamic and static
microstructural changes, including the transition from strain-dependent to independent recrystal-
lization with a single set of parameters, where these constants were obtained from a combination of
literature values and fitting of flow curves and strain-dependent recrystallization data (Figure 6.20).
This important result highlights the power of more physically reasonable models; the ability to both
interrogate the models to assess which factors are important and further the ability to predict
behaviors beyond the limited laboratory data.
6.4 GRAIN GROWTH
Following complete recrystallization there is normal or abnormal grain growth. Abnormal grain
growth only occurs under rare deformation conditions in thermomechanical processing. This is the
case where a few grains rapidly grow through the microstructure to an extremely large size (e.g.,
100 þmm) leading to a mixed microstructure. There are two conditions where this seems to occur:
during the reheating of steels containing precipitates and after very light reductions. The latter can
occur in section rolling where light sizing passes are used during finishing. However, in general this
is very rare and has not been adequately modeled for steel.
Therefore, the focus of this section will be on normal grain growth after complete recrystal-
lization. The classical approach to grain growth is from the work of Burke and Turnbull [26] where
the grain size is related to the holding time after recrystallization by
d ¼ kt
n
(6:31)
Under ideal growth conditions, it is proposed that n equals 0, 5. This equation is more generally
written as
d
2
¼ d
2
0
þkt (6:32)
6
5
4
3
2
1
0
(a) (b)
−1
−2
−3
−2.5 −2.0
0.2 s
−1
2.0 s
−1
10.0 s
−1
−1.5 0.0
l
n

(
t
0
.
5
)
6
5
4
3
2
1
−1
−2
0
l
n

(
t
0
.
5
)
ln (strain)
Strain rate
0.5
850ЊC
Temperature
900ЊC
950ЊC
1000ЊC
1.0 −1.0 −0.5
−2.5 −2.0 −1.5 0.0
ln (strain)
0.5 1.0 −1.0 −0.5
FIGURE 6.20 Evolution of the time for 50% recrystallization with strain at different (a) strain rates and
(b) temperatures. (From Roucoules, C., Pietrzyk, M., and Hodgson, P.D., Mater. Sci. Eng., A339, 1, 2003.)
Gur/Handbook of Thermal Process Modeling of Steels 190X_C006 Final Proof page 247 3.11.2008 1:55pm Compositor Name: JGanesan
Modeling of Hot and Warm Working of Steels 247
After full recrystallization the initial grain size in this equation is the recrystallized grain size and the
time is then the time from the end of full recrystallization to the start of the next deformation, or the
start of transformation.
However, steels contain numerous impurities and particles that provide a drag on the moving
boundaries. If the effect of particles is ignored then it has been observed that the exponent in
Equation 6.31 is much greater than 2. However, there needs to be some care in this approach. The
general method to obtain the exponent is to use Equation 6.32, effectively assuming d
m
)d
m
0
, and
plot log (d) vs. log (t). Unfortunately, with high m values this is easily satisfied. A more appropriate
test is whether d
2
)d
2
0
. If this is satisfied then there is greater confidence in the value of m. Values
of m in the literature range from 6 to 10.
The temperature sensitivity for growth is obtained by expanding Equation 6.32 to
d
m
¼ d
m
0
þk
s
t exp
ÀQ
g
RT
_ _
(6:33)
Typical values for commercial grades are given in Table 6.3. However, these models are really only
suitable when the interpass times are of the order of seconds. For shorter times, there is an unrealistic
prediction of the growth behavior. This arises from the mathematical behavior of Equation 6.33 with
high exponents. One approach, outlined in [27], is to use power lawhardening for short growth times.
Another word of caution with all of these models is that to satisfy d
2
)d
2
0
experimentally.
Generally long growth times are required, which could mean that the nature of the boundaries being
studied is very different, due to the sweeping up of impurities, from that which exists during
the short interpass times. In essence there is a tendency to use data where there is very little growth
to develop models that with fine recrystallized grain sizes and short times predict high growth rates.
6.5 TRANSFORMATION AND FINAL MECHANICAL PROPERTIES
Modeling the transformation from austenite to ferrite, pearlite, bainite, and martensite is very
complex and beyond the scope of this chapter. There are a variety of approaches for this ranging
from the simple Avrami-type method to more complex thermodynamic and kinetic models. The
group at the University of British Columbia has developed a number of models over the past 20
years for rod, bar, and hot strip mills and readers are directed to their work for the most compre-
hensive industrial models at present [28].
Increasingly, transformation studies are involving the advanced modeling techniques discussed
toward the end of this chapter. This is because they have the ability to combine the thermodynamic
and geometric aspects. However, for all aspects of modeling this is one area that requires signifi-
cantly more research before the models can be used in a routine predictive way.
Simple empirical models have been developed for many of the key features of the austenite to
ferrite transformation. For example, the temperature for the start of transformation (Ar
3
) in plate
rolling has been given by [29].
TABLE 6.3
Constants for Grain Growth Equation
for a Variety of Steel Types
Steel m k
s
Q
g
(kJ=mol)
C-Mn-(V) 7 1.45 Â10
27
400
C-Mn-Ti 10 2.6 Â10
28
437
C-Mn-Nb 4.5 4.1 Â10
23
435
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248 Handbook of Thermal Process Modeling of Steels
Ar
3

C ð Þ ¼ 910 À310 C À80 Mn À20 Cu À15 Cr À55 Ni À80 Mo (6:34)
(C, Mn, Cu, Cr, Ni, and Mo representing the weight percent of these alloying elements in
composition) while the ferrite grain size after transformation can be estimated from the following
equations for C-Mn and Nb microalloyed steels, respectively [18]:
d
a
¼ d
a0
1 À0:45
ffiffiffiffi
«
r
p
ð Þ (6:35)
where «
r
is the retained strain and
d
a0
¼ b
0
þb
1
C
eq
_ _
þ b
2
þb
3
C
eq
_ _
_
T
À0:5
þb
4
1 Àexp b
5
d
g
_ _ _ _
(6:36)
where
C
eq
is equal to CþMn=6
_
T is the cooling rate (8C=s)
d
g
is austenite grain size (mm)
d
a
¼ d
alim
þA 1:6 À«
r
ð Þ þB
_
T
À0:5
(6:37)
in which d
alim
is a limiting ferrite grain size.
The final room temperature mechanical properties (LYS: Lower Yield Stress, TS: Tensile
Strength) for hot-rolled steels are predicted from Hall–Petch-type equations that combine the
composition and ferrite grain size effects [18]:
LYS (MPa) ¼ 62:6 þ26:1[Mn] þ60:2[Si] þ759[P] þ212:9[Cu] þ3286[N] þ19:7d
À0:5
a
(6:38)
TS (MPa) ¼ 164:9 þ634:7[C] þ53:6[Mn] þ99:7[Si] þ651:9[P] þ472:6[Ni]
þ3339:4[N] þ11d
À0:5
a
(6:39)
6.6 WARM WORKING
While the majority of hot working processes occur in the fully austenitic region there are some cases
where deformation takes place in the two-phase austenite þferrite or predominantly ferrite phase;
the former is generally referred to as intercritical rolling, while the latter is referred to as warm
working. Intercritical rolling has been used to impart added strength to plate steels by working the
ferrite phase and retaining this deformation to room temperature. Warm working can be used to
either produce a worked structure or a fully recrystallized structure at room temperature.
Intercritical rolling is extremely complex and difficult to model. Figure 6.9 showed the stress–
strain behavior of a steel deformed below the Ar
3
. Here there was significant flow softening once the
austenite to ferrite transformation had commenced. This behavior has been modeled using a simple
law of mixtures approach, where the overall strength is predicted by modeling the strength of the
austenite and ferrite phases:
s ¼ s
a
V
a
þs
g
(1 ÀV
a
) (6:40)
where
s
a
is the ferrite strength
V
a
is the ferrite volume fraction
s
g
is the austenite strength
Here the strength of the austenite must incorporate any work hardening from previous passes. After
the first intercritical deformation, the situation becomes more complex, though. As the temperature
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Modeling of Hot and Warm Working of Steels 249
is decreasing there will be further transformation of austenite to ferrite; therefore, there will be a
volume fraction of ferrite that is unworked and a volume fraction deformed in the previous pass. The
worked ferrite also has the potential to recrystallize. This will become even more complicated in
subsequent passes.
This level of complexity is almost impossible to model, particularly as there is also the potential
for strain partitioning between the harder and softer phases. Most rolling mills would tend to
approach this problem by using a simple empirical model linking the flow stress to temperature
and ignoring strain hardening effects. This is not unreasonable as the austenite phase should be
heavily deformed and so will not have a strong strain effect and the ferrite phase shows much lower
rates of work hardening than austenite. The data in Figure 6.10 highlight how the mean flow stress
(MFS) appears to vary in a simple way with temperature below the Ar
3
, and it is possible to develop
simple empirical equations for this behavior.
For warm working, there is a range of strategies. Recently rolling mills have been processing
low C steels at temperatures where the finishing operation is below the Ar
3
[30]. In these steels, the
transformation from austenite to ferrite happens over a very short temperature range and the
behavior can be predicted by just modeling the deformation behavior of the ferrite phase. For
higher C steels, such as medium C steels that are warm forged, the modeling again becomes
extremely complex. However, in this case the aim is to forge at temperatures where there is little
microstructural change and hence empirical models can be developed to predict the flow stress.
6.7 STRESS STRAIN AND MICROSTRUCTURE MODELING
FOR MULTIPASS CONDITIONS
The above modeling has dealt with models for the processes occurring during a single deform-
ation or between two deformations. Rolling is a multideformation process that can involve a
number of deformations in the full recrystallization, partial recrystallization, non-recrystallization,
and warm working regimes. The T
nr
test is a convenient way to examine this behavior but it is
limited to conditions that typically apply to plate mills. Table 6.4 outlines the normal range of
strain, strain rates, and temperatures for different types of rolling mills. Also given is the range
of interdeformation times. For continuous rolling mills such as rod, bar, and the finishing train of
a hot strip mill, the strain rate and interdeformation time are coupled; each sequential pass has a
higher strain rate and a shorter interpass time. For reversing mills, such as plate mills, the interpass
time will vary along the length of the plate because the head at one pass becomes the tail end at the
next. As the plate also gets longer, but the roll speed does not vary, the interpass times may increase
during rolling.
TABLE 6.4
Typical Range of Processing Conditions for Conventional Hot Rolling Mills
Mill Type Strain per Pass Total Strain Strain Rate (s
À1
) Temperatures (8C) Interpass Time (s)
Plate 0.05–0.4 1–4.5 0.3–30 1300–700 5–20
Strip
Finishing 0.2–0.5 $2.5 0.5–10 1300–900 $10
Roughing 0.1–1.3 1.5–3.2 10–100 1050–700 1–5
Total 4–5.7
Structural 0.05–0.8 1–4.5 0.3–30 1250–800 $10
Bar 0.3–0.6 2–5 0.5–300 1200–900 0.07–3
Rod 0.3–0.6 4–7 Up to 2000 1200–900 0.01–3
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250 Handbook of Thermal Process Modeling of Steels
When developing total mill models it is important to understand the objective of the activity.
There are significant differences between (a) building up fundamental understanding, (b) obtaining
predictions of forces and properties, and (c) online models for control. With the ongoing increase
in computing power it would be tempting to suggest that all should be able to be accommodated
within a single model. However, this is still not the case. Online models must be extremely robust
and in many cases need to be linearized. This is why many rolling mills still use versions of the low
stress law with simple power law hardening in their mill setup and online control models.
If the objective is only to predict the final mechanical properties, then it is generally not
necessary to couple the microstructure and thermomechanical models. Rather the temperature–
deformation models are run for the entire rolling process and the temperatures–time history, average
pass strains, and strain rates are captured in a file that then becomes the input file for the
microstructure model. This is particularly the case for strip and plate mills. For mills with more
inhomogeneous strain distributions over the cross section, it may be necessary to write more
information for certain different regions; this approach has been used in multipass modeling of
bar rolling [31].
One of the major areas of debate in multipass models is how to handle partial recrystallization.
Most modelers still take the same approach as the first models developed by Sellars [32]. In this
approach if there is partial recrystallization between two passes then two fractions are created: one
completely recrystallized with a grain size given by Equation 6.23, the other completely unrecrys-
tallized with a retained strain equivalent to the applied strain. This process continues for subsequent
passes and it is possible to generate a large number of fractions of microstructure with different
retained strains and austenite grain sizes, and these are then used to calculate different fractions of
ferrite grain sizes, which are then averaged by volume and used to calculate the strength from the
Hall–Petch-type equations.
However, there are problems with this approach. The first is that the prediction of recrystal-
lization kinetics using this simple law of mixtures approach does not match those observed. Instead
the rate of recrystallization is most accurately predicted using the retained strain (which is the
average strain over the microstructure) and the next strain—again though it does not appear to
always be the case and some work has shown that only a fraction of the retained strain contributes to
the recrystallization processes after the next pass [18]. The simple explanation for this complexity is
that the real factors that are contributing to recrystallization are not modelled. During the first
interdeformation period, the most potent sites for recrystallization will have been activated. For the
interval following the next pass, new sites need to be activated and these could be in the original
grains, which now have two deformations, or the new grains, or at the boundaries between the two.
More work is still required to model this condition accurately. It is probably fortunate that most
rolling scenarios do not lead to this complex microstructure state; in controlled rolling the addition
of Nb is used to stop recrystallization and so partial recrystallization tends to be restricted to low-
temperature plate rolling of C-Mn steels and hot strip mills.
For online force prediction models it is also necessary to model recrystallization for accurate force
predictions but to the authors’ knowledge none of these models uses the above approach of breaking
the microstructure down into different fractions. In this case most models use the strain averaging
approach, also mentioned here. If the example of the simple power law model is considered with
power law hardening, then the following equation is obtained
s ¼ s
0
_ «
a
(« þ«
ret
)
a
exp (Q=RT) (6:41)
where «
ret
is the retained strain from previous passes. For Nb-microalloyed steels deformed below
the T
nr
this is just the sum of previous passes below this temperature. For C-Mn or other steels where
there is a potential for recrystallization, this is more complex. In this case, the retained strain is
modeled using an Avrami-type equation. Here, the fraction of strain retained (i.e., not recrystallized)
is important. Unless there is a full microstructure model running in the background, it tends to be
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Modeling of Hot and Warm Working of Steels 251
reduced to a t
50
equation that does not contain a grain size term. One of the interesting issues,
though, is that the fraction retained strain is not the same as the fraction of recrystallization, and this
difference becomes greater, the larger the strain. This is clearly demonstrated in Figure 6.21 for three
levels of recrystallization; for example 80% softening leads to less than 50% retained strain («
t50
).
One approach is to develop an empirical relationship between the two; another is to develop models
for retained strain. These approaches are rather limited; in many mills a simple method has been to
use the T
nr
approach and assume full recrystallization above and none below. This is a potentially
more robust method, particularly for plate mills.
For hot strip mills, there are also a range of strategies that are used. One of the advantages of
these mills over plate mills is that the rolling schedule for a given grade, final thickness, and width is
fixed unless schedule free rolling is used. This allows stand-by-stand adaptation to counter the
unknowns in the models. However, even here there is an increasing trend for greater reliance on mill
models rather than the adaptation strategy.
Finally, for very accurate understanding of the processes occurring, it is necessary to fully
couple the various thermomechanical and microstructure aspects. This is because the different
microstructure events occurring at different areas can affect the overall deformation behavior. In
addition, if the extra work through strain accumulation is not incorporated then the heat of
deformation will be underestimated. Interestingly, though, while there have been some attempts
to combine these types of models with finite element models the general strategy now is to move to
multiscale models rather than introducing average microstructural states at given nodes and follow-
ing their evolution. The recent developments in these multiscale approaches are outlined in the
following section.
6.8 ADVANCED SIMULATION AND MODELING TECHNIQUES
The above sections have dealt with the modeling of physical phenomena without actually following
their real evolution. The equations represent an average state of the microstructure; even when
considering different volume fractions for a given state it is still the average of that state. To fully
understand what is happening it is necessary to be able to predict the shapes of grains and to follow
the nucleation and growth of individual grains and how they interact with each other. This provides
much more information related to the physical processes that are occurring and the features that
control their evolution.
While there is no doubt that simulations have benefited from fast computers and efficient
programming environments, the evolution of experimental techniques has also contributed to
the evolution of simulations. Electron-backscattered diffraction (EBSD) in the scanning electron
s
e
t20
e
t50
e
t90
e
FIGURE 6.21 Schematic of retained strain at different recrystallization fractions.
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252 Handbook of Thermal Process Modeling of Steels
microscope (SEM) has changed the face of metallography, delivering topological and crystallo-
graphic information to the researcher. In an extension of this approach, focused ion beam SEMs are
coupled with EBSD to extract three-dimensional (3D) serial section data sets. Experimental
facilities that allow in-situ testing—either at elevated temperature, or under load, or both—have
been designed around neutron, synchrotron, and conventional x-ray sources and allow time series
capture of deformation, recrystallization, grain growth, and transformation events. The rich data sets
resulting from these experimental techniques provide a wealth of input data and parameters for
complex simulations. In turn, simulations suggest new experiments that must be conducted to obtain
the necessary physical parameters to drive the simulation.
Despite the advent of more complex simulations and ever-improving experimental techniques,
the risk inherent in all of this is that it ends up with a mapping exercise, rather than advancing our
understanding of a phenomenon. Thus in all of our efforts to reproduce the physical world we need a
reality check: do we understand any more about the phenomenon than we did when we started the
exercise? This question is probably more important to ask of simulations than of empirical or
semiempirical models because by and large simulations are expected to be used in an explanatory
manner, rather than the data driving the model. And this brings us to the difference between models
and simulations. In the context of this chapter, the term ‘‘simulation’’ is used for a computer
program that attempts to reproduce some feature of the microstructural behavior, usually as it
evolves, whereas ‘‘model’’ is used more generally to indicate either the framework of a simulation or
a predictive equation.
There are several techniques that may be used to simulate the microstructural evolution of steels
during hot and warm working, but not all of the elevated temperature phenomena have been
simulated by all of the techniques. The three techniques that have been used regularly to simulate
microstructural evolution are the cellular-automaton (CA) technique, the Monte Carlo (MC)–Potts
method, and the phase field method. Of these, the MC–Potts method is probably the most widely
used and was the earliest to be applied to iron [33], in a simulation of grain growth. MC–Potts
simulations have been used to simulate recrystallization and grain growth following the cold
working of steels [34,35] and austenite ferrite transformation [36]. The CA technique has been
used to simulate static [37] and dynamic recrystallization [38] during elevated temperature working,
static recrystallization following cold work of interstitial free steel [39], and austenite–ferrite
transformation [40]. Hybrid CA=MC approaches have been successful in simulating recrystalliza-
tion [41]. The phase field technique is applied to austenite decomposition [42–45] and has been
applied to grain growth in other systems. A fourth approach, the front tracking or vertex simulation
[46,47], has been applied in a limited manner to the recrystallization of ferritic stainless steels [48],
and more generally to grain growth [49], but the coupling of these to experimental data remains a
significant hurdle. Vertex models have principally been used to validate topological theories of grain
growth and Zener pinning. Readers wanting to explore vertex models should obtain a copy of the
Surface Evolver software [50].
The CA, MC–Potts, and phase field approaches are each be considered below. There are issues
that are common to all—such as how the simulation is initialized with experimental data, and how
the rules governing evolution are obtained in the warm and hot working regime—and these are
discussed. As can be seen that the trend is for coupled simulations, either the coupling of different
physical phenomena using the same technique, or exploiting the advantages of each technique and
coupling two or more techniques to obtain a more complete ‘‘through-process’’ simulation. This
exciting and fairly new aspect of simulation is also discussed.
6.8.1 CELLULAR AUTOMATON SIMULATIONS
Cellular automata have a history dating back to the 1940s, but were first applied in materials
engineering in the 1990s to simulate recrystallization [51–54] and solidification [55,56]. Since then,
there has been a fairly rapid development of codes and methodologies applicable to metals, but the
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Modeling of Hot and Warm Working of Steels 253
basic premise of the CA remains the same: the system to be modeled is represented by local rules
governing the interaction of cells arranged in an array and the global behavior is an emergent
phenomenon. This approach has the attraction that it mirrors our perception of physical systems; a
recrystallizing metal does not know that Avrami kinetics exist, but rather the Avrami (JMAK)
kinetics emerge as a result of the local interactions occurring across the moving front of a
recrystallizing grain. At the local level in the simulation, the rules are deterministic—repeating
the same step in a simulation on the same cell will give the same result—but the application of these
rules can be governed by probability, giving the outcome of the simulation the appearance of the
physical system, in which we do not expect the evolution of microstructure to be deterministic
except in terms of average measurements. The CA is typically a mesoscale simulation, by which we
mean that we scale the automaton to cover from several tens to a few hundred grains.
Formally, a CA is an array of finite-state machines in one, two, or three dimensions, governed
by rules for changing the state of the cells in the array. A simple example of a CA can be set up by
arranging 20 (or more) coins on a table in a line or a square grid. If the coins are placed randomly on
the table, some will fall as heads, some as tails. We can now invent rules by which coins are turned
over. For example, if two neighbors of a coin are heads flip the coin to a head. Immediately a few
questions arise: how do we define the neighbors on a square grid? What happens at the end of the
line, or the edge of the square grid? Do we flip the coins as we go, or do we somehow store the flips
and only make the changes once each coin in the array has been examined? We address these
questions with reference to the materials phenomena we want to simulate.
In materials science and engineering, we are mostly interested in 2D or 3D cellular automata. A
cell may carry one or more attributes as its state and these can be changed independently or in a
coupled manner. Binary cellular automata (our coin flip automaton) include phase transformation
CA (solid=liquid, ferrite=austenite) and recrystallization CA, whereas more complex CA might
incorporate crystallographic orientation selected from a range of possible states. The scale of each
cell is in the order of fractions of a grain and needs to be scaled such that the curvature of a growing
boundary can be adequately approximated by a stepped structure. (This can mean that the CA must
be rescaled during the course of a simulation.) The local dislocation density, temperature, and solute
content can also be captured as a cell’s attributes, but these variables are not always strictly states of
the automaton in that they are often governed by continuous constitutive relations and heat or mass
transfer equations: they do act to control the state of the cell. This also gives us a hint that we ought
to be able to couple CA to other types of models that can provide the coarser-scale information, such
as finite element simulations.
In order for the CA to operate, two sets of rules are required: the neighborhood of each cell must
be specified—the extent of interaction between cells in the array—and the rules for transition of the
state of cells must be encoded.
There are three common cell neighborhoods in 2D cellular automata and each produces a
characteristic grain shape and error between simulation and experiment, both of which may require
correction. The von Neumann neighborhood [51] is the simplest and considers only the nearest
neighbors (Figure 6.22a); uncorrected grains are diamond shaped before impingement [55]. The
Moore neighborhood examines the eight neighbors surrounding a cell (Figure 6.22b) and produces
facetted hexagonal grains. A variation on the Moore neighborhood alternately examines the six
diagonal cells and produces octagonal grains before impingement [51,53,57]. This variation may
also be implemented in 3D simulations with appropriate increase in the number of cells and
diagonals examined in any step [58]. More recently the concept of the random grid CA has been
introduced to model metallurgical phenomena [59], and this appears to overcome the morphology
problems inherent in grid-based neighborhoods (Figure 6.23).
In addition to the type of neighborhood, the boundary conditions at the edges of the CA must be
specified. In two or three dimensions these are usually periodic, but under circumstances of a
temperature, strain, or solute gradient, at least one boundary pair (in 2D) must be a mirror boundary,
whereat the cells at the edge mirror those in the adjacent layer. If the CA is not sufficiently large
Gur/Handbook of Thermal Process Modeling of Steels 190X_C006 Final Proof page 254 3.11.2008 1:55pm Compositor Name: JGanesan
254 Handbook of Thermal Process Modeling of Steels
compared to the scale of the object that is modeled, this boundary type can lead to significant errors
in the simulation output. In a simulation of hot rolling, the variation between surface and centerline
requires mirror boundaries, but mirror boundaries at the front and back of the rolled material may
also have to be used.
The rules for transition are those that govern nucleation and growth, but prior to the application
of these rules, the CA must be initialized by assigning each cell a state corresponding to a
microstructural feature. In two dimensions the CA may be initialized by reading in a digitized
micrograph and mapping each pixel from the micrograph to a cell in the CA. This has the desirable
effect of establishing the length scale of the CA. However, under these circumstances, the model is a
blind model—characteristics other than those that can be photographically imaged are not included
in the simulation. This may be solved by using pixel data output from EBSD software, which can
produce orientation data coupled to spatial coordinates. A further problem is that periodic boundary
conditions cannot be applied to these real-world images. An alternative method to initialize a
simulation is to use a seeding algorithm based on microstructural and texture distribution data,
and this approach is more likely to be useful in the case of simulations of high-temperature
deformation of low carbon steels where the texture and microstructural data will in any case be
derived rather than measured directly.
Where data can be obtained by EBSD, the rules for nucleation and growth of individual texture
classes may be determined and used in the simulation. Again, at hot working temperatures, and
especially where a phase transformation intervenes between the high-temperature test and the room
temperature acquisition of data, this information may not be available directly and the austenite
(a) (b)
FIGURE 6.22 Two-dimensional CA neighborhoods: (a) von Neumann and (b) Moore.
FIGURE 6.23 Two-dimensional CA simulation of recrystallization using the von Neumann neighborhood.
(From Yazdipour, N., Davies, C.H.J., and Hodgson, P.D., Comp. Methods Mater. Sci., 7, 168, 2007.)
Gur/Handbook of Thermal Process Modeling of Steels 190X_C006 Final Proof page 255 3.11.2008 1:55pm Compositor Name: JGanesan
Modeling of Hot and Warm Working of Steels 255
texture must be computed from the ferrite using a known crystallographic relationship for the
transformation; the austenite grain size data must also be obtained indirectly. Textures can be
measured in the austenite phase field [61], but this is not common, as it requires a high-temperature
texture goniometer.
Nucleation of a new phase or recrystallized grain is dealt with by comparison with experiment-
ally determined nucleation rates. Under warm working conditions, these can be directly related to
the texture and microstructure of the steel [30,62]. Under isothermal conditions, the state of a cell in
the CA is altered to a nucleus based on the probability of occurrence of the event:
P
N
¼
_
Ndt
N
CA
(6:42)
for a nucleation rate,
_
N, in a time interval dt over a CA with a total of N
CA
cells. Under
nonisothermal conditions, the nucleation rate is temperature-dependent and the Scheil approach is
applied.
Growth of the newly formed grain is governed by the probability:
P
G
¼
_
t
2
t
1
v dt
s
CA
(6:43)
where
v is the interface velocity
s
CA
is the size of a CA cell
The velocity can be texture component-dependent and anisotropic, if the experimental data are
available for such calibration. Growth velocities are calculated using the Cahn–Hagel approach
[63,64], originally developed for austenite decomposition and taken further by Jensen for individual
texture classes [65], or by measuring the largest grain during interrupted experiments. The interface
migration rate, v
i
, of the recrystallizing grains (for each defined texture class, i) is given by
v
i
¼
1
S
i
dX
i
dt
(6:44)
where
S
i
is the interfacial area density separating the new recrystallized grains from the unrecrys-
tallized grains
i represents the texture class under consideration
The interfacial area S
i
can be deduced from line intercept measurements using the standard Saltykov
stereological relation such that
S
i
¼ 2N
i
L
(6:45)
where N
i
L
is the number of times per unit length a test line intersects a recrystallized=unrecrystallized
boundary. For greater accuracy, dX
i
=dt is determined from
dX
i
dt
¼
(1 ÀX
i
) ln
1
1 ÀX
i
_ _
t
m
0
(6:46)
Gur/Handbook of Thermal Process Modeling of Steels 190X_C006 Final Proof page 256 3.11.2008 1:55pm Compositor Name: JGanesan
256 Handbook of Thermal Process Modeling of Steels
where m
0
is the instantaneous slope of the log{ln(1=[1ÀX
i
])} vs. log(t) plot [64,66]. As a
consequence the nucleation rate is also determined.
Cells in the neighborhood of a nucleus are captured based on the probability of growth. The
state of each cell is stored so that only the state of cells in the previous time step (t À1) influences
the state of cells in the current time step, t.
A more broadly applicable schema requires independent calculation of the two components of
the boundary velocity—the boundary mobility, M, and the driving pressure, P—and from these,
calculate the velocity:
v ¼ MP (6:47)
Boundary mobility follows the common relationship for diffusion-controlled processes:
M ¼ M
0
exp
ÀQ
RT
_ _
(6:48)
where
M
0
is a mobility constant
Q is an apparent activation energy for boundary migration
R and T are the gas constant and temperature, respectively
The average boundary mobility may be determined fromknown values of M
0
and Q(see, for example,
Ref. [67]), but this neglects the effect of orientation on mobility and the sensitivity of these parameters
to composition. However, there is the potential to use simulations in an inverse manner in order to
test the orientation dependence of boundary mobility for a limited number of orientation classes.
The driving pressure is determined from the dislocation density, r, the shear modulus, m, and
the Burger’s vector, b:
P ¼
1
2
rmb
2
(6:49)
The temperature dependence of shear modulus and the Burger’s vector for both austenite and ferrite
are collected in Ref. [68]. Including the dislocation density in the simulation results in a more
flexible simulation, the local stored energy can be computed (Figure 6.24) via a dislocation density
constitutive equation, and included in the nucleation criterion. As with boundary mobility, the
simulation can be used to test nucleation criteria by comparing the resultant simulated textures with
x
-
a
x
i
s
y
-
a
x
i
s
D
i
s
l
o
c
a
t
i
o
n

d
e
n
s
i
t
y
y
-
a
x
i
s
D
i
s
l
o
c
a
t
i
o
n

d
e
n
s
i
t
y
x
-
a
x
i
s
D
i
s
l
o
c
a
t
i
o
n

d
e
n
s
i
t
y
x
-
a
x
i
s
y
-
a
x
i
s
FIGURE 6.24 Evolution of dislocation density within grains. (From Yazdipour, N., Davies, C.H.J., and
Hodgson, P.D., Comp. Methods Mater. Sci., 7, 168, 2007.)
Gur/Handbook of Thermal Process Modeling of Steels 190X_C006 Final Proof page 257 3.11.2008 1:55pm Compositor Name: JGanesan
Modeling of Hot and Warm Working of Steels 257
experimental data. Furthermore, it is via dislocation density that the simulations can be coupled to
deformation simulations [69]. Functions for particle nucleation and particle growth or dissolution
can also be included in the CA provided that empirical relationships are available.
To our knowledge, there is no commercial CA software for solid-state transformations, whereas
a commercial package for solidification exists [70], and this presents a limitation for the interested
researcher. In order to get to the first working simulation, most researchers will have to start coding
from scratch. Using a programming environment such as Matlab* or Octave
y
will generally reduce
this time, and have the advantage of many built-in visualization functions for the output and many
graphical user interface functions for the input. The CA and MC simulations in this chapter were
coded using Matlab.
6.8.2 MONTE CARLO POTTS SIMULATIONS
CA simulations are reasonably efficient because once a cell has been transformed, and as long as the
thermomechanical history is monotonic, it is no longer involved in the simulation. Cells at the center
of recrystallized grains or transformed phases are tagged as such, and their neighborhood need not
be inspected. In contrast to this approach, wherein calculations are only required at the boundary of
a growing grain or second phase, the basic MC approach selects sites at random from a lattice
without reference to the microstructure that is being represented. Thus, as grains grow and the ratio
of calculation points at the grain centers to those at grain boundaries increases, the CA examines
fewer sites per simulation time step, whereas the MC simulation requires more calculations per
successful orientation change. In practice, the decrease in efficiency can be mitigated by a variation
to the algorithm that weights attempted reorientations in favor of boundaries [71].
Although the terminology is slightly different, the lattice onto which the microstructure is
superimposed is established in much the same manner as the CA array. A triangular lattice (in 2D)
is most commonly employed (see Figure 6.25), but square lattices are sometimes used (see Figure
6.26). Using a triangular lattice results in a six cell neighborhood, and has the advantage that cell
centers are equidistant. However, whereas for a square lattice the storage array dimensions can be
used to define the grid points of the lattice, the coordinates of the triangular lattice must be
computed. For an array of lattice points of unit center-to-center spacing, on a Cartesian (x, y)
grid, for unit spacing in the x axis, the y coordinate spacing is
ffiffiffi
3
p
=2. Successive grid points in the
x direction are displaced by one-half. The lattice has a strong effect on the outcome of the
simulation, with the potential for undesirable (and nonrepresentative) simulation artifacts such as
the pinning of grains [72] (and see Figure 6.26d) and growth anisotropy [71]. The basic algorithm
runs as follows.
A site is selected at random from the lattice, and the state of this site is changed to a new state
selected from among all possible states allowed in the simulation. The number of possible states
from which the selection is made can be varied, but a number greater than 36 is preferred [73]; most
commonly used is 48 orientations, as this represents a reasonable trade-off between the need for like
grains to be separated by a grain of different orientation and the number of successful flips per
iteration (which affects the rate at which the simulation progresses). Following this provisional state
change, the change in energy associated with the change in state is computed. There are several
forms of equations used for the energy of a site on the lattice [72,74]. One form of the interaction
equation is
E ¼ ÀJ

z
j¼1
d
s
i
s
j
À1
_ _
þH
s
i
(6:50)
* Matlab is a trademark of The Mathworks Inc; 1994–2007 The Mathworks, Inc.
y
Octave is distributed under the GNU General Public License; www.octave.org.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C006 Final Proof page 258 3.11.2008 1:55pm Compositor Name: JGanesan
258 Handbook of Thermal Process Modeling of Steels
where
J is the boundary energy
z is the coordination number of the ith site
s
i
is the orientation of the site being examined
s
j
is the orientation of a neighboring site
H
s
i
is the volumetric energy
The d
s
i
s
j
term is the Kronecker delta, which takes a value of 1 for s
i
¼s
j
and 0 for s
i
6¼ s
j
. The effect
of this is that for sites whose orientation is the same (i.e., sites that lie within the same grain or
phase) the summation is not incremented.
An alternative equation that is perhaps easier to conceptualize is
E ¼

z
j¼1
g
s
i
s
j
þH
s
i
(6:51)
where g
s
i
s
j
is the scalable boundary energy between neighboring sites on the lattice, and the other
terms have the same meaning as before. For adjacent sites within a grain (i.e., sites of the same
orientation) g
s
i
s
j
is zero, whereas for sites of different orientation, g
s
i
s
j
is a unit of boundary energy.
More detailed explanatory examples of the energy calculations can be found elsewhere [71,72].
The volumetric energy component can be either the stored energy of deformation [74] or the
chemical free energy of the lattice site [36,72]. These parameters can be computed using analytical
equations and stored with the lattice site information.
(a)
(c)
(b)
FIGURE 6.25 Microstructures for single runs of MC simulation initialized with 300 grains on a 200 Â200
triangular lattice: (a) 100 MCS; (b) 10,000 MCS; and (c) origin of grains at 10,000 MCS.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C006 Final Proof page 259 3.11.2008 1:55pm Compositor Name: JGanesan
Modeling of Hot and Warm Working of Steels 259
A decrease in the total boundary energy is required for the change of state to be assured, and the
probabilities that a change will be accepted are generally given as [71]
p(DE) ¼
1 DE 0
exp (ÀDE=kT) DE > 0
_
(6:52)
where for DE>0 a random number is generated and compared to the expression to determine
whether or not the state change is accepted. It is observed here that the temperature, T, is the lattice
temperature and is not the same as a measured temperature. It is not readily scaled a priori to the
physical temperature of the system. In practice it is often the case (e.g., Refs. [71,75,76]) that the
probabilities are reduced to 1 for DE 0 and 0 for DE>0.
After each evaluation, the simulation time is incremented. One unit of time in the simulation
(MCS: Monte Carlo step) has elapsed when the number of attempted state changes is equal to the
number of lattice sites. The resultant simulations produce realistic microstructures (Figure 6.25) and
can be interrogated for grain size distributions (Figure 6.27), topological information, and kinetics.
MC simulations have been shown to reproduce the topological phenomena observed experimentally
[73] and have been used to verify related phenomena such as particle effects [49].
Despite the fidelity of the topological characteristics of the simulations, one of the main
limitations of MC simulations is the difficulty in connecting the length and timescale of the
simulation to experimental data. Saito and Enomoto [33] scaled MC time with the boundary
(a) (b)
(c) (d)
FIGURE 6.26 Microstructures for single runs of MC simulation initialized with 300 grains on a 200 Â200
square lattice: (a) 1,000 MCS; (b) 10,000 MCS; (c) origin of grains at 10,000 MCS; and (d) immobile
boundary.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C006 Final Proof page 260 3.11.2008 1:55pm Compositor Name: JGanesan
260 Handbook of Thermal Process Modeling of Steels
diffusion coefficient for iron, and in simulations of recrystallization Radhakrishnan et al. [74]
directly linked physical boundary energies to the boundary energy term in Equation 6.49 and the
probabilities to boundary misorientation in Equation 6.50. Baudin et al. [77] used experimental data
to initialize their simulation of recrystallization in Fe-3%Si sheet. Raabe [78] also shows that MC
simulations can be scaled by boundary mobilities. However, calibration of one or both of timescale
[74] or energy [77] has generally proved elusive. Hybrid CA=MC models [41] would seem to
capture the best features of both approaches. While some very sophisticated MC packages exist in
the research domain [79], as with CA packages there is a dearth of commercially available software.
6.8.3 PHASE FIELD SIMULATIONS
In contrast to the sharp interfaces enforced by the CA and MC approaches, the interfaces in a phase
field simulation are diffuse. This is because instead of an integer spin (=orientation=state) variable
the phase field approach ascribes an order parameter that is, for example, varied between À1
and þ1, and which can vary continuously across an interface [80,81]. In modeling the austenite–
ferrite transformation, the austenite might be represented by an order parameter of À1, the ferrite
by þ1, and the interface by a continuously varying parameter across the thickness. While in most
CA and MC simulations the boundary is defined by a change in orientation, and as a consequence is
not explicitly modeled, the effect of the order parameter is to elevate the importance of the boundary
in the problem being solved. This has advantages where soft impingement is to be modeled. Phase
field simulations are becoming more common with the advent of commercial software [82] that
significantly reduces the lead-time to the first simulation compared to CA and MC simulations. An
added advantage is that phase field software can be readily coupled with common commercial
thermodynamic software [44,83].
6.8.4 COUPLED SIMULATIONS
Most metallurgical processing involves more than one physical phenomenon occurring either
concurrently or sequentially. It would be ideal to be able to simulate thermomechanical processing
10,000 MCS
0.14
0.12
0.1
0.08
0.06
0.04
0.02
−1 −0.5 0
log (R/R
m
)
F
r
e
q
u
e
n
c
y
0.5 1
0
100 MCS
FIGURE 6.27 Grain size distributions for single runs of MC simulation initialized with 300 grains on a
200 Â200 triangular lattice.
Gur/Handbook of Thermal Process Modeling of Steels 190X_C006 Final Proof page 261 3.11.2008 1:55pm Compositor Name: JGanesan
Modeling of Hot and Warm Working of Steels 261
where deformation, recovery, recrystallization, and phase transformation are all coupled. Simula-
tions that couple finite element or crystal plasticity output with either MC or CA simulations of
recrystallization are common [74,78,84], and some have been extended to include neural network
routines [85], though none of these is applied to steel metallurgy. Similarly, deformation models
have been coupled to phase transformation simulations [86]. But while in principle the component
models should be able to be coupled, the exercise is controlled as much by software design as by the
models themselves and would benefit from the interdisciplinary approach exemplified by Abbod
et al. [85], and the forethought apparent in the work of the group at Aachen [69]. The object-oriented
approach to programming seems to have advantages here.
6.8.5 COMMON PROBLEMS
Similar problems are encountered whichever simulation approach is adopted. For recrystallization
and phase transformations, current models for the rate of nucleation rely heavily on empirically
determined relationships, but for the purposes of the mesoscale simulations discussed here, these
relationships may be sufficient. In the case of warm working, the nuclei of recrystallized grains can
be distributed based on the texture of the deformed structure [30]. More detailed nucleation models
require atomistic simulations, but implementation of atomistic simulation is not straightforward, and
the time and cost of this must be balanced against the benefit of improved information to warrant
their inclusion in our mesoscale simulations.
Boundary mobility data are not readily available at hot and warm working temperatures, and
average values must be relied on. Again, these averages may be sufficient for the simulation, but in
this case it is more likely that improvements will be made with additional detail. As has been
determined for aluminum and copper, the variation of mobility with boundary misorientation is not
continuous and mobility data based on classes of orientation relationships—high mobility bound-
aries, low mobility boundaries, and average mobility boundaries—are likely to prove sufficient.
Initializing the model also requires characterization of the elevated temperature microstructure,
and different approaches may have to be taken in the different temperature regimes. Whichever
approach is used–direct input of 2D or 3D experimental data or the construction of a virtual
microstructure using statistical data—there are problems that have yet to be fully resolved. Direct
input of data enforces nonperiodic boundary conditions on the simulation, and this may mean that
larger areas (and arrays) must be considered with attendant increases in simulation times. It is also
assumed that the data input into the simulation are clean, but in reality it is known that not all pixels
are indexed in EBSD, and that the proportion of unindexed or misindexed points increases with
deformation. Thus, the data must be cleaned either prior to input or by the simulation code. On the
other hand, it is difficult to approximate the correct texture and boundary misorientation distribution
using the statistical approach. The effect of each of these shortcomings must be quantified in terms
of a sensitivity analysis.
Finally, as is the case with all statistical simulations, several runs are required if the result of the
simulation is to be used quantitatively to describe the microstructural evolution or qualitatively to
verify microstructural laws.
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67. Sun W.P. and Hawbolt E.B. ISIJ International 1995; 35:909.
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69. Mukhopadhyay P., Loeck M., and Gottstein G. Acta Materialia 2007; 55:551.
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index_html (accessed March 2007).
71. Rollett A.D., Manohar P., Roters, F., Barlat, F., and Chen, L.Q. Continuum Scale Simulations of
Engineering Materials: Fundamentals, Microstructures, Process Applications, Raabe D., Roters F., Barlat
F, Chen L.Q, Eds. Weinheim: V.C.H. Verlag, GmbH & Co. Wiley, 2004, p. 77.
72. Holm E.A. and Battaile C.B. JOM 2001; 53:20.
73. Srolovitz D.J., Anderson M.P., Sahni P.S., and Grest G.S. Acta Metallurgica 1984; 32:793.
74. Radhakrishnan B., Sarma G.B., and Zacharia T. Acta Materialia 1998; 46:4415.
75. Gao J. and Thompson R.G. Acta Materialia 1996; 44:4565.
76. Srolovitz D.J., Grest G.S., Anderson M.P., and Rollett A.D. Acta Metallurgica 1988; 36:2115.
77. Baudin T., Juillard F., Paillard P., and Penelle R. Scripta Materialia 2000; 43:63.
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79. Ivasishin O.M., Shevchenko S.V, Vasiliev N.L., and Semiatin S.L. Materials Science and Engineering A
2006; 433:216.
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264 Handbook of Thermal Process Modeling of Steels
7
Modeling of Casting
Mario Rosso
CONTENTS
7.1 Introduction........................................................................................................................ 265
7.1.1 Simulation of Casting Processes: General Considerations ..................................... 265
7.1.2 Reasons for and Potential of Simulation of Casting Processes .............................. 268
7.1.3 Analytical Modeling and Numerical Methods........................................................ 269
7.1.3.1 Analytical Modeling.................................................................................. 269
7.1.3.2 Numerical Methods ................................................................................... 270
7.2 Solidification Mechanisms................................................................................................. 273
7.2.1 Homogeneous Nucleation....................................................................................... 273
7.2.2 Heterogeneous Nucleation ...................................................................................... 275
7.2.3 Growth from the Melt ............................................................................................. 275
7.2.4 Dendrite Growth ..................................................................................................... 277
7.2.5 Structure and Defects in Ingots............................................................................... 280
7.2.6 Structure and Defects in Continuous Castings ....................................................... 285
7.2.7 Approach to Filling and Risers ............................................................................... 287
7.3 Industrial Casting of Steel Ingots and Billets .................................................................... 297
7.3.1 Continuous Casting................................................................................................. 297
7.3.2 Ingot Casting........................................................................................................... 300
7.4 Outlook for Modeling of Casting ...................................................................................... 301
7.4.1 Mold-Filling Calculations ....................................................................................... 302
7.4.2 Boundary Conditions .............................................................................................. 305
7.4.3 Dimensionless Analysis .......................................................................................... 305
7.4.4 Predicting Stress Distribution ................................................................................. 307
7.4.5 Modeling of Microstructure .................................................................................... 307
References ..................................................................................................................................... 310
Further Reading ............................................................................................................................ 311
7.1 INTRODUCTION
7.1.1 SIMULATION OF CASTING PROCESSES: GENERAL CONSIDERATIONS
The properties of castings are determined by a number of metallurgical and microstructural
characteristics that have their origin along the whole chain of processes that are involved in
manufacturing. They start from alloy formation to its treatments, handling and transportation,
pouring and solidification, and the final heat treatments.
Initially, the attention of numerical computation has focused toward solidification mechanisms
and the development of algorithms for microstructure prediction. With time the tendency to model
the insurgence and growth of numerous types of defects has been grown.
As an example, it is known that thermomechanical treatments, such as hot isostatic pressing,
by substantially reducing or deleting microcavities in castings, determine a general increase in fatigue
resistance of the components, without any variation in microstructure. Moreover, the better mechanical
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265
properties of forged components are to be put in relation to the partial or full deactivation, during the
plastic deformation, of the defects generated in the primary casting processes of those components.
The aim of the numerical simulation of a casting process will be that of evaluating
the generation of solidification structures, as they will be determined in the cooling history, and
at the same time to take into consideration all those factors of danger linked, at each point of the
casting, with the probability of presence of different kinds of defects. Only this way it will be
possible to evaluate (more qualitatively than quantitatively) the final mechanical property.
The following is a list of defects that can be present in castings:
.
Surface oxidation of the melting alloy and entrapment of these oxide films under the free
surface; this problem is particularly vast, including the process chain beginning from alloy
preparation, to holding and treatments, to pouring.
.
Entrapment of air and gases during pouring; critical points for this problem are the
turbulence of the melt front during falling from the ladle, the mold filling, and the formation
of gas bubbles from the cores after they are submerged by the liquid.
.
Generation of cold laps and cold joints; in other terms, the discontinuity of the metal
matrix by the formation of large surfaces of oxides. These problems are generally
connected with the occurrence of stationary phases in the advance of the melt front
during the mold filling or in the joining of two highly oxidized melt fronts (and at low
temperature) behind a core.
.
Generation of micro- and macro porosity and nucleation of solute gases. These defects
are generally due to many factors, among which are the solidification shrinkage and the
presence of sufficiently high levels of hydrogen in solution (where its concentration can be
much higher than the mean by the presence of segregation phenomena).
.
Concentration of defects such as coarse microstructure and shrinkage porosity owing
to convective flows during solidification; this problem is essentially related to the unstable
condition of the melt during cooling if the colder metal is in the upper part of the mold
and the hotter in the lower one (this often being determined by the particular casting
system adopted).
.
Generation of hot tears, due to stresses coming from excessive boundary restraints during
cooling.
.
Generation of residual stresses from solidification and heat treatments.
For each one of these types of potential defects, the numerical simulation helps in defining the risk
level and designing processes that can avoid such defects as far as possible.
On the other hand, not every one of the underlined phenomena have been developed with the
same level of accuracy in the commercial codes: this is determined by the inherent complexity of
some of these, such as the oxidation of the free surface and the entrapment of oxides.
Another remarkable reason for the complexity of the matter is the correlation existing between
the presence of defects (of different shape, size, and distribution) and the resulting decrease in
mechanical properties. As an example, the yield strength generally decreases in direct proportion
with the presence of the volumetric presence of porosity of any shape, while fatigue strength is
sensitive also to shape and dimension of the defects present in a particular region of the casting. This
correlation is still highly investigated for all the classes of materials both at an experimental level
and by means of a special area of the numerical simulations, this being the simulation of plastic
strains at a microstructure level.
Once the myth of the predictability of the mechanical property has been put aside (with some
exception, maybe, for hardness, which on the other hand is the less interesting property), it remains a
fact that the numerical simulation can reproduce a large spectrum of phenomena, both physical and
chemical, that would be hard to deal with or even to understand in the casting design process.
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266 Handbook of Thermal Process Modeling of Steels
But before analyzing the reason for which the numerical simulation is ever more adopted in the
analysis of the casting processes, it is necessary to clearly set a very simple issue, so simple as
critical, for the success of this decision: the quality of information obtained from simulations is
directly determined by the quality of the input data. The input of the simulation is composed by the
following categories:
1. Geometry of casting and molds
2. Physical characteristics of the alloy and the molds
3. Kinematic boundary conditions
4. Thermal boundary conditions
The first category of information is not particularly critical, because the mold geometry is known
a priori and often it is transferred directly from the solid-modeling codes used for component
design. On the other hand, a very delicate problem is that with increasing the geometrical
complexity, the number of elements on which the computation is done correspondingly increases
and, as a consequence, the dimension of the solution matrix and the time for the solution. It is not
rare that a simulation running on a performant’s workstation can last more than a week. However,
these situations are normally avoided, because the time needed to obtain useful information is
much less. In any case, the strategies for the simulation run must be adapted in relation to the
level of accuracy desired for the solution. The second category of information that must be given
is that of the physical characteristics of the alloy and of the molds. To this aim, the code databases
have all the necessary values for many industrial standards, so that this phase of data entry is not
usually seen as a problem.
Moreover, it must be noted that the characteristics adopted for the alloy and the mold can be
quite different from the real ones. Often, when the alloy is missing from the database, there is the
tendency to adopt the nearest alloy to the one effectively used in the production, thus generating a
systematic error of unknown proportion on the final results. Quite curiously, there is the tendency
to forget this error, most probably because the code fairly gives a solution anyway, so that the time
needed to find better input data is delayed to the next project.
Another parameter is the critical fraction of solid. It represents the fraction of solid within
the solidifying alloy after which the material loses its feeding ability. This number, of vital
importance for determining the shrinkage porosity, is normally suggested by code developers for
classes of material, but the reader must be aware of the fact that it can considerably vary as a
function of the alloying elements, of the particular treatment performed on the melt, and in some
way also of the casting section. For this reason it is always better to experimentally determine
this critical factor, and may be others, at least by adjusting it effectively on the shrinkage porosity
found in the casting.
The third category of information is that of the particular mode in which the melt is transferred into
the mold. The complex shape of the metal as it falls from the ladle into the basin is always, for sake of
simplicity, replaced by a simple vertical flow of constant section and with a flowrate equal to the mean
flow rate throughout the filling phase. The simplifying assumptions determined by this procedure are
numerous and would need a separate section. Here it is only mentioned that phenomena such as free
surface oxidation and air entrapment can be analyzed only with accurate filling analysis, by reprodu-
cing the inlet behavior in the most precise way. Thus, the widely adopted simplifying assumptions
mentioned above prevent the process designer from any critical evaluation on these issues.
This does not mean, however, that the filling analysis is not of use in the way it is performed
usually; the uneven temperature distribution of the alloy within the mold at the end of the filling is a
highly valuable information with respect to the constant temperature boundary condition one has to
set when the filling phase is avoided. Thus, the accuracy of the shrinkage porosity prediction is
much higher if the filling analysis is performed. The fourth relevant factor for precision of the
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Modeling of Casting 267
numerical simulation is that of the boundary conditions of heat transfer. Essentially, the problems
are the mold temperature and the heat transfer coefficients (HTC).
As concerns the temperature distribution within the mold, it must always be kept in mind that
in permanent mold castings there is a considerable change from the initial preheating condition and
the actual temperature distribution after some parts have been produced. This different temperature
distribution determines a different cooling history within the casting and, as a consequence, a
different location of the shrinkage porosity. Thus, many casting and solidification cycles have to
be performed in the numerical simulation before the tool system reaches a nearly steady-state
condition, which is assumed to be the real one in the production. Only at that point the numerical
simulation can provide some realistic image of what happens inside the mold. It is normal to see
some feeders beginning to work properly only after 10–15 simulation runs.
Once the mold temperature is defined, the HTC have to be set. In this case, it is normal to adopt
the HTC present in the commercial code database. These are always independent from the interface
temperatures and represent a mean behavior of what is really going on: the HTC are very high at the
beginning of cooling, and then they decrease rapidly with time. The enormous difference between
the two facts (the drastic simplicity of constant HTC of the simulation on one side, the extremely
rapid HTC change in reality on the other) could discourage from performing any simulation at all.
On the contrary, the predictions that are made on the localization of shrinkage porosity are most
often surprisingly accurate. This means that an average HTC is normally effective in determining
the heat extraction law in the inner part of the casting, while it may fail in determining the local
cooling conditions on the casting surface, where solidification times are underestimated. In general,
the user of a numerical simulator must be aware of the degree of approximation necessarily involved
in a numerical analysis.
If the particular process under analysis is for some reason different from those available in the
database, such as copper inserts, or aluminum chills, or others, an experimental determination of
the HTC is the only way to get specific data that no commercial code can give and guaranteeing the
precision of the simulation.
Particular attention should be given to the specific contraction mode of the casting within the
mold (in particular in permanent molds). In fact, the casting contraction determines the formation of
an air gap between casting and mold, which deeply alters the HTC. The uneven distribution of this
air gap determines preferential ways of heat extraction that can be very different from what is
expected by the classical constant HTC throughout the casting surface.
To this aim, some late releases of commercial codes can deal with such a problem, by modeling
the HTC as a function of the local interface pressure and the formation and size of the air gap
between the casting and the mold. This enhances considerably the precision of the simulation, in
particular in the high-pressure die casting processes, where HTC are very high at the beginning due
to the applied pressure, falling drastically near to zero in those regions of the casting–tool interface
where the air gap opens.
7.1.2 REASONS FOR AND THE POTENTIAL OF SIMULATION OF CASTING PROCESSES
Summarizing, the most critical factors for numerical simulation of castings are two:
1. Not all the types of defects of castings are analyzed with the same degree of reliability, so
far. Some types of defects are not dealt with at all, such as oxide formation. This potentially
troublesome situation is likely to become progressively better in the future, by means of
new software developments and the increase in computational speed.
2. Good precision of the solution can be obtained only by means of an equal precision of the input
data; these have to be always considered as a simplification of the reality, either for the
difficulty in knowing exactly the processing condition, or for the need to simplify the cal-
culation when the physics of the problem is far too complicated, such as in HTC evaluation.
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268 Handbook of Thermal Process Modeling of Steels
Nevertheless, the reasons for the numerical simulation remain the same, because the importance of
the solution depends not only on the particular response that is given (the piece is good or not) but
on the degree of consciousness that is determined in the casting designer about the problems
potentially involved in his or her work. In this sense, the numerical analysis, even when it cannot
foresee a problem (being unable to foresee a problem that is later found at the production stage),
gives an essential reference guide for its solution.
This particular usefulness of the numerical simulation is widely accepted by the users, simply on
the base of their experience. Besides, it is known that as an average, 9 simulations on 10 are realistic.
The major risk of the beginner is to ask for perfect solutions, which would never be asked by
any expert.
Once these minimal conditions are accepted for the adoption of a numerical simulation tool, the
advantages and the potential they can offer will clearly emerge in large numbers. It can be summarized
as follows:
.
Production time and costs of the production tools are greatly reduced by the reduction of
setup, scraps, corrections.
.
Yield of the casting is increased by avoiding ineffective risers and by reducing the effective
ones.
.
Production rates are increased, owing to the optimization of the related critical factors such
as maximum casting rates and solidification times (by accurately locating chills and cool-
ing channels) and by precisely defining the extraction times.
.
Castings of high geometrical complexity can be dealt with, by reducing the time for
optimization and setup.
.
By coupling the solidification analysis with the structural analysis of the component,
it is possible to evaluate how critical a defect can be, once it has been found in a particular
region of the casting. Sometimes a defect is accepted if it can be shifted in rather uncritical
zones.
.
If the critical regions of a casting are known, it is possible to develop easier and more
effective check lists at the production control level.
.
More complex castings can be produced; this can be obtained by better knowledge of the
process and of its critical points: The numerical analysis opens new process areas to the
manufacturer by reducing the time and cost of the development.
.
It gives a straightforward way of interpretation of the causes for a scrap. This determines
the general ability to maintain the quality of the production factors under control and to
actuate politics of growing quality.
.
It is a tool that forces the design and production functions to think in quantitative terms on
the quality and on its critical factors; this results in a much greater flux of information
between designers and manufacturers. Thus, designers are aware of the consequences of
their geometrical choices on the product quality. In other words, the numerical simulation
is a powerful tool for developing concurrent engineering processes aimed at product
enhancement and simplification.
.
It represents a tool for increasing the culture for quality and helps in training the staff.
7.1.3 ANALYTICAL MODELING AND NUMERICAL METHODS
7.1.3.1 Analytical Modeling
The term analytical modeling refers to the description of a physical phenomenon that is performed
on a certain domain without any approximation of the involved variables. The integration of some
differential equations describing the nature of the phenomenon is done by classical techniques by
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Modeling of Casting 269
applying specific boundary conditions. This approach is limited by the ability to solve such a system
by increasing the complexity of the domain where the solution is looked for and by the complexity
of the boundary conditions.
Typically, the analytical modeling of a solidification problem can be easily performed on
elementary domains such as a cylinder or a thin strip, or an infinite half-space. Moreover, even for
such elementary geometries, the boundary condition must be set in the easiest way, such as constant
interface temperature, constant HTC, predetermined heat transfer laws, and so on.
Thus, analytical modeling is unable to deal with complexity, which is the common feature of
any industrial production process; there, the geometry of the part to be manufactured is always
complex and rich in details and the interaction of the casting with the whole system of tools has
necessarily to be taken into account to achieve convincing results.
Once this intrinsic limitation of analytical modeling has been pointed out, its advantages can
be easily defined. First of all, it is easy and fast and it can give high-level responses; in other
words, it can predict if a certain phenomenon can occur in a given condition. Secondly,
surprisingly accurate analytical results can be obtained by using just a few terms, and sometimes
only one. Moreover, the analytical solution has the advantage that it will reveal the influence
of the various experimental and physical parameters directly, whereas a more accurate but
numerical method will not. The analytical solution is extremely flexible and can be applied to
any problem.
Particularly useful analytical descriptions, as collected and developed by Kurz and Fisher [1],
are available for pointing out the effect of the principal processing parameters in the following
cases:
.
Macroscopic heat flux modeling
.
Solute and heat flux calculation related to microstructure formation
.
Local equilibrium at the solid=liquid interface
.
Nucleation kinetics in a pure substance
.
Atomic structure of the solid=liquid interface
.
Thermodynamics of rapid solidification
.
Interface stability analysis
.
Diffusion at the dendrite tip
.
Dendrite tip radius and spacing
.
Eutectic growth
.
Transient in solute diffusion
.
Homogenization of interdendritic segregation in the solid state
It can be said, with some approximation, that analytical models can be very useful to students and
researchers, allowing the best comprehension of the physic of the process and to foresee the
effect of changing important variables such as the processing materials or the heat extraction rate;
on the other hand, they fail in giving a quantitative description of complex geometries and, for
this reason, are less used by casting engineers, who must found their work on a more pragmatic
approach, even if it is based on volume discretization and convergence methods, which means
approximation.
7.1.3.2 Numerical Methods
The solution to industrial problems always comes from numerical methods, which can be classified
into the following categories: Finite difference methods (FDM), finite volume methods (FVM), and
finite element methods (FEM).
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270 Handbook of Thermal Process Modeling of Steels
The FDM uses a structured grid in which the derivatives in the differential equations are
replaced by finite difference approximations. The accuracy of the expressions is of the second
order. With this method a truncation error arises as the difference between the partial derivative and
its finite difference representation. The discretized equation is written for each cell or grid point in
the mesh. The resulting set of algebraic equations is then solved for the unknown values of the
dependent variable at each cell or grid point. These unknowns are typically associated with the cells
and are considered to represent the cell average value rather than the value at a particular point.
By integrating the model equation over the control volume, a similar concept can be applied in
the FVM, and the resulting discretization is perfectly similar to the results given by the FDM and the
two methods can be considered as the same. The key feature of the FVM approach is that the FVM
is based on flux integration over the control volume surfaces. The method is implemented in a
manner that ensures local flux conservation, regardless of the grid structure.
FDM and FVM methods both adopt structured cells, which means that the cells have a simple
rectangular shape, they have the same size, and also have the same orientation in the volume domain
of the casting. This fact generally determines a really straightforward and quick discretization of the
geometry under consideration, but, on the other hand, has a lot of consequences:
.
There is some difficulty in representing curved surfaces, unless the number of elements is
greatly increased (see Figure 7.1); the more advanced commercial codes, for this reason,
overcome such limitation by defining boundary planes between different meshes (one
coarse, the other fine), and then providing specific integration routines between the two.
.
Boundary between the casting and the mold is made of cells not parallel to the boundary
(except where the orientation of the boundary coincides with one of the orientation planes
of the mesh). This determines a surface area greater than the effective one (which is
corrected by appropriate routines) and the insurgence, on those locations, of speed vectors
nonparallel to the boundary (see Figure 7.1).
.
Structured mesh somehow affects the accuracy of the solution of the fluid flow during
the mold-filling analysis: if a stream of melt arrives orthogonally onto a horizontal plane,
then expanding on it freely in all directions, a noncircular melt pool expansion will be
easily observed.
FDM
Mould
FIGURE 7.1 Example of application of FDM.
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Modeling of Casting 271
.
Moreover, stress calculations are not supported at all. In order to perform a stress
calculation on the casting, an entirely new finite element mesh has to be built on the
volume domain.
When applied to a simple one-dimensional diffusion equation with constant properties on a regular
grid, the FDM, FVM, and FEM produce almost identical discretized equations. However, when
applied to multidimensional problems with variable properties and grids, the methods in general
give different algebraic equations.
In particular, the following can be considered in the FEM approach:
.
It is somewhat more complex than the FVM in generating the mesh on the volume
domain. This depends to a great extent on the particular commercial code adopted and
the efficiency of its mesh generator. Some of them are very effective in building the mesh
on complex geometries. Moreover, often the mesh has already been built by designing
engineers in order to perform structural analysis of the component (except of course the
casting system).
.
It generally better describes the product geometry: this determines a better description of
thin section and complex shapes, a smaller number of elements and nodes (see Figure 7.2)
and, as a consequence, less memory, disk space, and shorter run times.
.
It does not suffer from mesh nonparallel to the mold boundary (see Figure 7.2).
Irrespective of the finite volume or finite element formulation of the numerical code used, it must
be kept in mind that a direct correlation exists between the number of nodes and the run time of
the simulation; at the same time, an accurate and convergent solution to a casting problem greatly
depends on the node number. As an example, it is a common rule to adopt at least three elements
(or cells) along the thickness of a thin casting element in order to have a reliable solution in that
particular region. Applied to the common complex geometries of the casting industry, this
determines a high number of nodes and consequently high run simulation times. It is quite
ordinary to observe simulation runs in the order of 2–3 days for filling and solidification analysis
on complex geometries such as an engine head. If stress analysis is also required, the CPU time
will increase further.
Mould
FEM
FIGURE 7.2 Example of application of FEM.
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272 Handbook of Thermal Process Modeling of Steels
7.2 SOLIDIFICATION MECHANISMS
Solids can be classified by the placement of the atoms in the space and, particularly, by atoms
periodicity and arrangement. A material can be crystalline, amorphous, or a mixture of them. Short-
range order considers the configuration of a single atom and the group of the nearest atoms; if the
basic structure of short-range order can be translated through some set of well-defined vectors to
construct the entire solid, it is possible to define also long-range order, typical atoms configuration
for metals. Glassy materials are characterized by the presence of an atomic short-range order and the
absence of long-range order. There are also materials, the quasicrystals, which possess a periodic
long-range positional order.
Solidification is a phase transformation that leads to the formation of crystalline metals and
alloys from liquid upon cooling; it is a thermodynamic process possible in undercooled state and the
driving force is the free energy change. This liquid–solid transition plays an important role for
casting, because it largely determines microstructure.
When solidification occurs following the sequence of nucleation and growth. Nucleation during
solidification is the formation of crystal from the melt which represents the first appearance of the
new phase. It influences many microstructer properties like grain size, morphology, size of segre-
gation, and compositional homogeneity. Crystal growth occurs through the transport of crystal
species from the fluid phase to the crystal interface followed by incorporation of these species into
the crystal. A first classification may be done between homogeneous and heterogeneous nucleation.
Homogeneous nucleation occurs in a pure liquid without the presence of foreign nucleating
particles, whereas in heterogeneous nucleation the process begins on foreign substances.
7.2.1 HOMOGENEOUS NUCLEATION
Considering a pure metal and defining T
m
as the melting point, the free energy change per unit
volume at fusion temperature is given by
DG
v
¼ G
S
v
ÀG
L
v
¼ H
S
ÀH
L
ÀT
m
(S
S
ÀS
L
) ¼ 0 (7:1)
DG
v
¼ DH
f
ÀT
m
DS ¼ 0 (7:2)
DH
f
¼
DS
T
m
(7:3)
where G
S
v
and G
L
v
, H
S
and H
L
, S
S
and S
L
are the free energy, the enthalpy, and the entropy per unit
volume, of the solid and of the liquid respectively. The enthalpy change DH
f
is the latent heat of
fusion L
v
per unit volume.
Equations 7.1 and 7.2 can be combined:
DG
v
¼
DH
f
(T
m
ÀT)
T
m
¼
DH
f
(DT)
T
m
¼
L
v
DT
T
m
¼ DS
f
DT (7:4)
Therefore, the driving force is proportional to the undercooling DT, provided that the latent heat and
the entropy of fusion do not vary much with the temperature.
The free energy change DG per unit volume to form a solid spherical embryo of radius r from a
pure liquid is given by
DG ¼ DG
v
þDG
i
¼
4pr
3
DH
f
DT
3T
m
þ4pr
2
g
SL
(7:5)
where DG
v
and DG
i
are the change in volume of free energy (which has a negative contribution) and
the interfacial free energy (Figure 7.3) [2]. g
SL
is the solid–liquid interfacial free energy (Figure 7.3).
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Modeling of Casting 273
When DG has a maximum, the critical radius r* occurs:
r* ¼
2g
SL
DG
v
¼
2g
SL
T
m
L
v
DT
(7:6)
Figure 7.15 shows the behavior of free energy change of an embryo as a function of the radius, for
T <T
m
; DG
v
is negative due to the metastable liquid, whereas DG
i
increases monotonically.
Clusters larger than r* (nuclei) are stable because they are connected to a free energy decrease
and thus they grow spontaneously, whereas particles smaller than r* (clusters or embryo) lower their
free energy by dissolution of the solid and are unstable.
The activation energy for nucleation of a spherical nucleus of radius r* in a pure melt is given by
DG* ¼ DG
hom
*
¼
16pg
3
SL
3DG
2
v
¼
16pg
3
SL
T
2
m
3L
2
v
DT
2
(7:7)
For metals, the homogeneous nucleation rate, described as the number of nuclei per unit volume per
unit time, is expressed as
_
N ¼ k
2
exp À
k
3
T(DT)
2
_ _
(7:8)
where k
2
(typically 10
42
m
À3
s
À1
) and k
3
are constants. From Equation 7.8 it is clear that
_
N increases
sharply when supercooling reaches a critical range between 0.2T
m
and 0.4T
m
.
Surface
energy
Total
energy
r
*
+

Volume
energy
F
r
e
e

e
n
e
r
g
y

Δ
G
0
FIGURE 7.3 Free energy change at T<T
m
. (From Campbell, J., Castings, Butterworth Heinemann Ltd.,
Oxford, UK, 1991.)
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274 Handbook of Thermal Process Modeling of Steels
Assuming that the equilibrium concentration of critical clusters will not vary, it is possible to
define the nucleation rate as
_
N ¼ k
4
N
L
exp
DG*
kT
_ _
(7:9)
where
k
4
is a constant that represents a preexponential factor for diffusion
N
L
is the total number of atoms per unit volume in the liquid
7.2.2 HETEROGENEOUS NUCLEATION
Heterogeneous nucleation is the most common crystal formation process, because it requires less
activation energy; in fact the presence of preexisting surfaces or foreign substances such as
impurities, inclusions, and oxide films aids nucleation, lowering DG*.
The free energy change during heterogeneous nucleation can be expressed as
DG
het
*
¼ DG
hom
*
f (u) (7:10)
where f(u) is a shape factor, which is connected to the wetting angle between a particle and the
liquid. A good nucleating agent must have a small contact angle between the nucleating particle and
the growing solid.
The heterogeneous nucleation rate can be expressed as
_
N
het
¼ k exp À
f (u)DG
hom
*
þDG
D
kT
_ _
(7:11)
where DG
D
is the activation energy for diffusion in the liquid toward the nuclei across the
solid=liquid interface.
For typical metals
_
N ¼ 10
30
exp
16pg
3
SL
T
2
m
V
2
m
f (u)
3kDH
2
f
TDT
2
_ _
(7:12)
7.2.3 GROWTH FROM THE MELT
This process may generally happen in three different mechanisms:
1. Interface structure-controlled mechanisms, typically for nonmetallic phases
2. Diffusion-controlled mechanisms, characteristics of metallic phases
3. Combination of the above mechanisms
In diffusion-controlled mechanisms, the rate of growth is determined by the flux of atoms. For
metallic materials it may be useful to distinguish between the growth of a pure substance or an alloy;
in a pure metal the solid=liquid interface moves normal to itself by a continuous random atom
attachment (diffuse and rough interfaces), whereas the interface of a metallic alloy appears typically
flat and sharp, with preferentially a lateral growth. Lateral growth takes place in specific zones, like
two-dimensional nucleation, screw dislocations, reentrant corner due to the presence of a twin
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boundary, and stacking faults intersecting the faceted interface. Lateral growth requires more
supercooling than continuous growth.
Actually, solidification of pure metals goes through a series of transitions: initially the solidi-
fication front is planar, then, at higher rates, it prosecutes in cellular mode, and for higher velocities
the cells grow into projections, which are called dendrites.
For the alloys, the three growth forms are still present. Cellular and dendritic growth are
promoted by preferential rejections or incorporation of solute, temperature fluctuation, and mech-
anical shocks; these events cause local small morphological perturbation which result in instability
of the S=L interface (Figure 7.4).
The driving force for instability is undercooling, produced by the segregation of alloying
elements ahead of the front (Figure 7.5). This occurrence causes a reduction of the melting point
and, if the reduction is sufficient to reduce the melting point below the actual temperature at that
point, the liquid become locally constitutionally supercooled.
In Figure 7.5 the effects of segregations during freezing are schematized. When the liquidus
temperature reaches T
L
, the melt starts to freeze; the first solid has the composition kC
0
, where k
is the partition coefficient and defines how the solute alloy partitions between the solid and
liquid phases.
k ¼
C
S
C
L
(7:13)
.
When k $1, there is a little tendency toward segregation
.
When k ( 1, there is a strongly partitioning alloying element
If the first solid has the composition kC
0
, the alloy remaining in the liquid must be rejected ahead of
the advancing front, and the liquid changes its composition from C
0
to C
0
=k.
Front Side
Solid Liquid
Temperature
T
mp
T
mp
T
mp
T
T
Temperature regime
Plane
growth
Dendrite
growth
Cell
growth
FIGURE 7.4 Transition of growth morphology from planar, to cellular, to dendritic. (From Campbell, J.,
Castings, Butterworth Heinemann Ltd., Oxford, UK, 1991.)
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276 Handbook of Thermal Process Modeling of Steels
It is possible to estimate the extension of the solute layer ahead of the front:
d ¼
D
R
(7:14)
where
D is the coefficient of diffusion of the solute in the liquid
R is the rate of the front
Therefore, constitutional undercooling will occur when the temperature gradient G in the liquid is
G À
T
L
ÀT
S
D=R
(7:15)
where T
L
and T
S
are the temperature of the liquid and the temperature of the solid, respectively.
T
L
and T
S
can be eliminated, assuming straight lines on the equilibrium diagram; substituting
C
0
, k, and m, where m is the slope of the liquidus line, an equivalent statement can be obtained:
G À
mC
0
(1 Àk)
kD
(7:16)
The degree of stability of the growth conditions can be estimated by the ratio G=R, which is the
factor that measures the degree of stability of the growth and controls the type of growth front.
7.2.4 DENDRITE GROWTH
Dendritic growth represents one of the three kinds of nonplanar solidification fronts that issue from
the increase in the degree of morphological instability; the other kinds of growth are cellular growth
and a mixture of the two.
T
e
m
p
e
r
a
t
u
r
e
kC
0
C
0
C
0
C
0
/k
C
0
/k
T
e
m
p
e
r
a
t
u
r
e
T
L
T
S
Composition
C
o
m
p
o
s
i
t
i
o
n
Distance from freezing point
Effectively
undercooled
zone
Distance
of melt
F
r
e
e
z
i
n
g

p
o
i
n
t
A
c
t
u
a
l

t
e
m
p
e
r
a
t
u
r
e

o
f

m
e
l
t
Solute-rich zone built up
ahead of advancing front
as a result of solute rejection
(k < 1) on solidification
FIGURE 7.5 Effect of segregation during freezing of a binary alloy. (From Campbell, J., Castings,
Butterworth Heinemann Ltd., Oxford, UK, 1991.)
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Modeling of Casting 277
Fixing an original melt composition C
0
and temperature gradient G
L
, and increasing growth
velocity V, it is possible to show a transition from planar to cellular, from cellular to dendritic, from
dendritic to cellular, and from cellular to planar. Cellular structures have been found at low and at
high growth velocity; the temperature gradient at low velocities and the capillarity effect at high
velocities are responsible for cellular growth.
A dendrite consists of a variable number of series of branches. Its formation is typical for metals
that solidify under small thermal or concentration gradients. Metal ingots, alloy castings, and
weldments commonly show dendritic structures.
Dendritic growth involves two main processes:
1. Steady-state propagation of the tip region, which leads to the formation of the main branch
2. Time-dependent crystallization of the other series of side branches
Figure 7.6 shows the nucleation and growth of dendrites inside a casting; a columnar dendrite
nucleated on the mold wall grows forward and sideways, generating secondary arms from the
primary; during solidification these arms will bond together forming grains. A grain may be formed
by thousands of dendrites, or, in the extreme, only of a single primary arm.
Grain boundaries are originated from groups of dendrites with different orientation, origin-
ated from different nucleation events (Figure 7.7). The formation of a dendrite begins with the
breakdown of an unstable planar solid=liquid interface; the perturbation is amplified until a
difference in the growth of the tips and depressions. The tip tends to grow more rapidly than
a depression, because it can reject the solute in lateral direction, which tends to be accumulated in
the depressions.
The perturbation adopts the forms of cells, and if the conditions for growth are such that they
lead to dendrite formation, the cell will rapidly change to dendrites. All dendrites grow with a
preferred growth direction, such as (001) axis in cubic materials; this characteristic of anisotropy has
been used in some industrial processes to produce single crystals for solar cell substrates or the
columnar region of cast alloys.
Nucleation
site
Grain size
Primary dendrite arm spacing
Secondary debtrite arm spacing
Mould
wall
FIGURE 7.6 Schematic illustration of the formation of a raft of dendrites to make grains. (FromHiggins, R.A.,
Engineering Metallurgy, 6th edn., Edward Arnold, London, 1998.)
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278 Handbook of Thermal Process Modeling of Steels
An increase in growth rate V decreases the primary dendrite spacing (l
1
) value. For a given
value of temperature gradient in the liquid G
L
, l
1
goes through a maximum as a function of growth
rate or velocity V.
For a given V, l
1
decreases as G
L
is increased at the L–S front. Since l
1
increases linearly
with the square root of the inverse cooling rate 1=j
ffiffiffiffiffiffiffiffiffiffi
G
L
V
p
j, a relation between l
1
and mass transport
in the liquid is very likely.
There is more than one theoretical model that has been proposed to describe l
1
as a function of
V, G
L
, jG
L
V j, and the alloy characteristics. According to the Hunt model [4], l
1
can be predicted by
l
1
¼
64D
L
G[mC
0
(k
0
À1) Àk
0
G
L
D
L
V
À1
G
2
L
V
_ _
1=4
(7:17)
where
G is Gibbs–Thomson coefficient
D is the solute diffusivity in the liquid
In castings, the grain size, which is related to the primary dendrite arm spacing, is sometimes
important. However, more often the secondary dendrite arm spacing (SDAS or DAS) is the most
important parameter.
As DAS decreases, so the ultimate strength, ductility, and elongation increase. This parameter is
also important for some heat treatments; cast material with finer DAS shows a better response to
homogenizing, with better properties or faster treatments.
DAS is controlled mainly by solidification time. Secondary arms form initially very near to the
dendrite tip, presumably due to the presence of noise at the dendrite tip. The actual secondary spacing
developed in a fully solidified material is coarser than that of the initial spacing; this arises frommelting
or dissolution of the smaller arm at the expense of the larger arms and then from the minimization of
surface energy during the coming closer of side branches to the neighboring dendrites.
(a) (b) (c)
(d)
(e)
FIGURE 7.7 Dendritic growth of metallic crystals from the liquid state [3]. A solid pure metal (d) gives no
hint of its dendritic origin since all atoms are identical, but an impure metal (e) carries the impurities between
the dendritic arms, thus revealing the initial skeleton.
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For all except the most dilute alloys, the time-dependent law of coarsening of secondary spacing
l
2
has been developed for directional solidification conditions, which is given by
l
2
¼ 5:5(Mt
f
)
1=3
(7:18)
where t
f
is the solidification time and M is
M ¼
GD
L
ln
C
f
C
0
_ _
k
0
DT
0
C
f
C
0
À1
(7:19)
where C
f
is the final composition of the liquid at the base of the dendrite. For directional
solidification, a relation between the local solidification time and the magnitude of the cooling
rate jG
L
Vj can be expressed by
t
f
¼
DT
f
jG
L
Vj
(7:20)
where DT
f
is the temperature difference between the tip and the base of the dendrite.
A reduction of l
2
can be obtained by increasing the cooling rate of cast materials; this results in
a reduction in microsegregation and will produce a more easily homogenized casting.
7.2.5 STRUCTURE AND DEFECTS IN INGOTS
Ingots have a larger thickness in at least one transverse direction; the depth of the liquid core is small
and solidification occurs in a stationary space (Figure 7.8).
The solidification structures observed in conventional ingots are more complicated than in con-
tinuously cast products, due to the absence of a steady-state regime. The solidification time depends on
the ingot size and can vary from 1 h to several days. The time taken for a given point to cool from the
liquidus temperature to the solidus can be for example 35 h at the center of a 180 t ingot.
It is possible to distinguish three characteristic zones in terms of the size, shape, and orientation
of the grains, corresponding to
1. Chill layer
2. Columnar growth
3. Equiaxed regions
The chill zone is composed of numerous fine, equiaxed grains with random orientations; the
columnar (dendritic) zone is perpendicular to the surface below the chill zone and shows a variable
thickness from the top to the bottom of the ingot. In large steel the columnar grains can reach lengths
of 200 mm or more. The equiaxed region has a great variety of grain sizes and morphologies.
Equiaxed grains accumulate at the bottom of the ingot because of the difference in density between
the liquid and the solid. The SZ zone in Figure 7.8 is the zone with the oldest dendrites, which lost
their structure and become spheroidized; CEZ and H zones are the areas where the grains come in
contact with one other, when the last liquid is finished.
In metals and alloys that are single phase from the melting point down to room temperature
(austenitic stainless steels, ferritic stainless steels), it is possible to obtain a microstructure of the
finished casting not too different from that which was present during solidification.
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Contrarywise low-carbon and low-alloy steels are materials that show phase changes during
cooling, and the situation can be more complicated, as schematized in Figure 7.9 [2].
Segregation may be defined as any deviation from uniform distribution of the chemical elements
in the alloy. All castings are segregated to different degrees. Macrosegregations develop on the scale
of the entire casting product and are due to convection, whereas microsegregations occur on a
microscopic scale between dendrite arms.
Carbon, nitrogen, and oxygen diffuse readily in the solid already formed and it is easy not to
reach thermodynamic equilibrium. Substitutional alloying elements with lower diffusivities, such as
manganese, chromium, and nickel, show little tendency to segregate, whereas silicon, sulfur, and
phosphorus have low partition coefficients and tend to concentrate in the liquid.
For solutes whose partition coefficients are less than 1 (S and C), their concentrations in the
dendrites formed at first are lower than in the alloy as a whole.
In Figure 7.10 the regions in an ingot where the concentration of carbon is less than and greater
than that in the initial liquid are schematically displayed; the sedimentation cone, which is the zone
where the first equiaxed dendrites have been arranged, contains less carbon than the theoretical
composition (negative segregation) [5].
Microsegregation can be reduced by a homogenizing heat treatment, but macrosegregations
cannot be removed so simply. Ingots can also show segregations on an intermediate scale, and these
are called mesosegregations. These segregated regions have an elongated shape, with a narrow
dimension of the order of some millimeters.
H
CEZ
FEZ
SZ
(a) (b)
CZ
1
2
3
FIGURE 7.8 Macrostructures and schematic longitudinal section of a 330 kg steel ingot. The total height is
2.05 m and the bottom diameter 0.51 m [4]. (a) Simplified longitudinal half-section. The light bands represent
the regions 1, 2, and 3 illustrated by the macrostructures in b. (b) Macrostructures of regions 1, 2, and 3 in A. H
is the head or hot top, CZ is the columnar zone, CEZ is the coarse equiaxed zone, FEZ is the fine equiaxed
zone, and SZ is the region of equiaxed grains in which the dendrites have become spheroidized. (From
Durand-Charre, M., Microstructure of Steels and Cast Irons, Springer, New York, 2004.)
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Modeling of Casting 281
Solidification of the liquid to
δ ferrite
1
2
3
4
5
6
7
8
End of solidification; sketch of
grain boundaries, segregations
and impurities
Creation of dislocation during
cooling, due to plastic strain
connected to differential
contraction of the casting
Nucleation of austenite grains
on reaching the temperature
for the formation of the γ phase
Start of conversion from austenite to
ferrite, usually from grain
boundaries and corners
Final ferritic microstructure, with
ghost boundaries of the previous
austenite grains
Formation of a new subgrain
structure due to further
cooling strains
End of the conversion from
ferrite to austenite; δ grains are
still discernible because the lines
of segregations
FIGURE 7.9 Phase change during cooling of Molten low-carbon and low-alloy steels [2].
FIGURE 7.10 Carbon segregation in a steel ingot; the signs ‘‘þ’’, ‘‘À,’’ and ‘‘þþ’’ indicate positive and
negative differences compared to the nominal composition. (From Durand-Charre, M. Microstructure of Steels
and Cast Irons, Springer, New York, 2004.)
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Mesosegregations can be distinguished in three classes:
.
A-type segregations (beyond columnar zones)
.
V-type segregations (in the central equiaxed zone)
.
Axial segregations (along symmetry axis of the cast product)
Channel segregates can be controlled by
.
Increasing the rate of solidification, therefore decreasing the time available for their
formation
.
Adjusting the chemical composition of the alloy, to have a solute-rich liquid with more
buoyancy at the temperature within the freezing zone
The term inclusion is used to describe an undesired nonmetallic particle in a solidified product.
Inclusions can be classified as exogenous and endogenous. Exogenous inclusions are ones that
are simply entrained in the liquid, originating from refractory linings or slag layers. They are
usually avoided by appropriate measures during casting (special pouring configurations, dams,
skimmers, filters, etc.). Endogenous inclusions are ones formed by precipitation from the liquid,
due to the presence of impurities, particularly oxygen, but also sulfur, phosphorus, and nitrogen.
Large inclusions can have an extremely detrimental influence on fatigue strength. Inclusion
contents can be controlled by good melting practice to reduce impurity levels (Figure 7.11).
Pool of solute-rich
buoyant liquid
Primary
pipe
Secondary
pipe
Positive
segregation
“A”
channel
segregates
“V”
channel
segregates
Cone of
negative
segregation
Rising plumes of
buoyant liquid
Channels dissolved
through columnar
dendrite zone
Dendrite fragments
falling like snow from
emerging streams
Heap of heavy
equiaxed crystals
(a) (b) Partially solidified ingot Partially solidified ingot
FIGURE 7.11 Development of segregation in a killed steel ingot during (a) solidification and in the (b) final
ingot. (From Campbell, J., Castings, Butterworth Heinemann Ltd., Oxford, UK, 1991.)
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Most inclusion phases are less dense than the metal and floated off into a slag before teeming.
The majority of inclusions are oxides; generally, to reduce the oxygen content, some reducing
agents (aluminum and silicon) are used to form their respective oxides, which are removed
thereafter with slag. Another important impurity is sulfur, which can be controlled by the addition
of elements such as manganese, calcium, and magnesium.
The ductility of plain carbon steel casting is sensitive to the type of sulfide inclusions that form.
Generally it is possible to classify this type of inclusions in
.
Type 1 inclusions, with a globular form
.
Type 2 Sulfides, which take the form of thin grain boundary films; they seriously embrittle
the steel
.
Type 3 sulfides, with a compact form; they do not seriously damage the properties of the steel
It seems that the change from type 1 to type 2 is brought about by a lowering of the oxygen content.
The major cause of porosity formation is the decrease in volume when liquid transforms to
solid. Holes are formed when pockets of liquid are isolated inside the solid, for example, in the
interdendritic spaces. Small pores, less than about 1 mm in size, are generally harmless. Larger ones
may subsequently be closed during hot working of the cast product.
Many pores are gas bubbles formed by the rejection of certain solute elements from the
liquid during solidification. The gases most commonly involved are carbon monoxide, nitrogen,
and hydrogen. The presence of these gases depends on the melting and refining route followed.
The final oxygen content depends principally on the additions made during the final refining
steps (e.g., Si, Al). Nitrogen is introduced into steel mainly by reaction with air, and its content
can be controlled to a certain extent by liquid refining steps such as gas scavenging, vacuum
treatments, etc. However, nitrogen is sometimes a deliberate alloying addition in a number of
special steel grades. Hydrogen generally has a low solubility in steels, but can be introduced into
the liquid at high temperature from moisture. The general hygrometry of the charge materials,
refractories, and atmosphere is therefore an important factor. All these elements have much lower
solubility in the solid than in the liquid, corresponding to a partition coefficient significantly less
than one, so that they are rejected into the liquid during solidification. Their concentration in the
liquid rises, and if the saturation point is reached, gas bubbles are formed. In fact, a certain degree
of supersaturation is required for bubble nucleation. The bubble formation and release process can
affect the morphology of the columnar solidification front. The bubbles may coalesce, and most of
them eventually rise to the liquid surface. However, some may become trapped in the mushy zone,
or in places where two solidification fronts meet, especially in complex castings, leading to
cavities in the solid.
Niyama et al. [6] have correlated porosity to thermal parameters and found that castings were
sound only over a certain limit value of the following function:
N ¼
G
s
ffiffiffiffi
T
p
where
N is the value of Niyama function (equals to 1 for steel and 0.75 for cast iron)
G
s
is the thermal gradient (8C=cm)
T is the cooling rate (8C=s)
Conduction of a great number of experiments on steel has been demonstrated that this model
works well on steel.
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7.2.6 STRUCTURE AND DEFECTS IN CONTINUOUS CASTINGS
The traditional method of casting ingots is a batch process; piping and microstructural and chemical
variations are present throughout the ingot. Continuous casting allows reducing these problems,
producing higher quality steels for less cost.
The molten metal is teemed onto a starting block in a water-cooled bottomless mold, generally
made of copper. In contact with the mold and starting block, the steel forms a solid skin, which
serves as a container for the liquid. The starting block and solidifying ingot are withdrawn from the
mold at a controlled rate. In the early stages of solidification the thin skin is supported by a series of
rollers and is rapidly cooled by water sprays.
In Figure 7.12 an axial section of the shape of the liquid and solid þliquid mushy zones is
schematized. The latter region, shown in dark gray, consists of a cohesive dendritic skeleton
impregnated with liquid. The liquid pool contains suspended solid crystals, except in the super-
heated top zone.
From Figure 7.13, which shows the macrostructure of a continuously cast stainless steel bloom,
it is possible to see two distinct zones:
.
Central region of fine equiaxed grains
.
Outer region of columnar grains, elongated normal to the ingot surface; their width
increases from the surface to the center
There should be a third zone, corresponding to very fine chill crystals, which is present at the
extreme skin, but cannot be clearly distinguished.
Bottom of
the liquid
pool
Bottom of
the mushy
zone
Superheated
liquid
Liquid
M
o
u
l
d
Solid
Displacement
Liquid + solid
mushy zone
FIGURE 7.12 Axial section through a continuously cast ingot (From Durand-Charre, M., Microstructure of
Steel and Cast Irons, Springer, New York, 2004.)
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During the solidification the first solid crystals form in contact with the mold wall, producing a
thin layer of fine grains, called the chill zone. In the columnar zone, the grains nucleate on those in
the chill layer and they grow perpendicular to the solidification front. Equiaxed crystals form with
random orientations and no preferred macroscopic growth direction; the growth of equiaxed grains
eventually stops the extension of the columnar zone. The proportion between the depth of the
columnar and equiaxed zones depends on several factors:
.
Temperature range between the liquidus and solidus
.
Degree of superheating
.
Efficiency of cooling
.
Hydrodynamic conditions (natural convection, stirring, etc.)
In general, the columnar zone is thicker the greater the amount of superheating above the liquidus.
Lowering and homogenizing the temperature of the liquid pool are used to reduce the thickness of
the columnar zone, and this is achieved by electromagnetic stirring (EMS).
Defects crack, segregation (including porosity), and inclusions are the major problems, as in
ingot casting. Longitudinal surface cracks is one of the major subjects that makes it difficult
to develop high-speed casting technology. Surface cracks derive probably from the roughness
of the solidified shell; thus, the homogeneity of initial solidification is of considerable importance.
A high cooling rate corresponds to high productivity, but also to high unevenness, and so to a
less uniform shell.
Continuously cast billets solidify mainly in a dendritic structure that can lead to heavy
centerline segregation and cavities. However, axial segregation, center unsoundness, and V
FIGURE 7.13 Transverse section of a square continuously cast stainless steel bloom. The sharp separation
between the outer columnar zone and the central equiaxed region is due to the use of EMS during the casting
process. (From Durand-Charre, M., Microstructure of Steel and Cast Iron, Springer, New York, 2004.)
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segregates are less predominant in continuously cast steel. The axial segregation and center
unsoundness in billets are often found periodically along the strand, which may pose serious
quality problems. The factors responsible for severe axial segregation and porosity are
.
Minimal equiaxed structure
.
Large superheat
.
Predominant columnar structure
.
No EMS application in the upper part of the strands
.
Increased section size
.
Higher aspect ratio
.
Carbon content
The carbon content influences both the width of the central segregation zone and the size of the
axial voids. For very high carbon contents, the centerline consists of a tubular segregated region.
The severity of V segregates increases with carbon content. The mechanism of formation of V
segregates involves the settling of dendrites, volume shrinkage, and interdendritic flow in the very
long mushy zone.
In continuous casting, the production of good quality billets for low-carbon steels depends on a
very low oxygen activity in the mold to avoid pinhole occurrence and low total oxygen contents to
minimize the amount of inclusions. This last requirement becomes important in the case of billets
casters with small radius where the inclusions accumulate near the upper side of the billets.
7.2.7 APPROACH TO FILLING AND RISERS
The design of the running system used to guide the metal from the ladle into the mold is crucial. The
simplest and quickest way to make a casting consists in pouring the liquid metal into the opening of
the running system under the action of gravity (e.g., gravity sand casting and gravity die casting).
When a liquid metal enters into a mold, there is a repulsive force, due to surface tension g,
which resists the entry of the metal and, even if the metal enters, it is subjected to the resistance of
surface tension, which tends to reverse the metal flow and to empty it out if there is a reduction in
the filling pressure.
The Laplace equation defines the pressure difference between the pressure inside the metal p
i
and the external pressure p
e
, when the pressure difference across the interface is in balance with the
effective pressure due to surface tension g,
Dp ¼ p
i
Àp
e
¼ g
1
r
1
þ
1
r
2
_ _
(7:21)
where r
1
and r
2
define the curvature of the meniscus.
When the filling pressures exceed the resistance of surface tension, for example, when filling
a circular section tube of radius r, the relation becomes
Dp ¼ p
i
Àp
e
>
2g
r
(7:22)
When filling a narrow plate of thickness 2r, the radius at the right angles becomes infinite, and the
relation becomes
Dp ¼ p
i
Àp
e
>
g
r
(7:23)
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For a gravity casting made under normal atmospheric pressure the equation becomes
Dp ¼ p
a
þrgh ð Þ À p
a
þp
m
ð Þ >
g
r
(7:24)
where
h is the height of the liquid
r is the density of the liquid
g is the gravity acceleration
p
a
is the atmospheric pressure
p
m
is the pressure of the mold gases
Therefore, rgh is the hydrostatic pressure at the depth h. The first term of the equation is the total
pressure inside the metal (hydrostatic þatmospheric pressure), whereas the second term is the
pressure in the mold (atmospheric þpressure of the mold gases).
Simplifying the equation
rgh Àp
m
>
g
r
(7:25)
The above equation leads to the following conclusions:
.
For narrow sections it is necessary to use a vent, to reduce the back pressure due to the
outgassing.
.
Atmospheric pressure plays no part in the filling behavior of thin sections in air.
Vacuum is therefore not helpful in overcoming the resistance to filling, although it may help by
reducing the p
m
term by outgassing the mold prior to casting. A good running system should yield
repeatable casting with a low scrap rate. Another important element of a good system is the
economy of size, which increases the ratio of finished casting weight to total cast weight and allows
the production of more castings from the existing melt supply.
The mold should be filled at the required speed. To avoid air entrapment the whole running
system must be designed so that the velocity of the metal in the gates is below a certain critical
value. This value varies from one alloy to another.
Another important factor that defines the quality of a runner system is connected to the delivery
of only liquid metal into the mold cavity, without other phases such as slag, oxide, sand, or
undesirable gases. If gas bubbles remain entrapped, they rise and burst at the liquid surface, causing
surface turbulence and pores in the casting, specially at the upper surfaces above ingates.
Dross or slag should not enter into the mold cavity.
Figure 7.14 shows a system with the runner placed in the cope and the gates in the drag; in this
solution the metal has insufficient time to settle down and to organize itself free from dross, oxide,
and bubbles, and for these reasons this system is not the best way to reduce defects in casting.
A more satisfactory system is illustrated in Figure 7.15. Here the runner is in the drag and the
gates in the cope. In this system, the runner has to fill first before the gates are reached. Thus,
the metal has a short but valuable time to rid itself of bubbles and dross, most of which can be
trapped in the dross trap or against the upper surface of the runner.
Surface turbulence should be avoided by the running system; it should control the fragmentation
of the stream, gathering it together, so that it can enter the mold as a compact spreading front at a
velocity sufficiently low that the danger of any break-up of the front is eliminated.
Top-gated systems are always (with the exception of very thin wall castings where surface
tension takes over the control of surface turbulence) poor running systems, because the metal enters
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288 Handbook of Thermal Process Modeling of Steels
from either top or side gates and so suffers by falling freely and splashing into the mold cavity.
Bottom-gated systems are therefore always required if surface turbulence is to be eliminated.
Bottom-gated systems displayed with the base of the runner turned so that metal directly enters the
mold (Figure 7.16) yield a high percentage of scrap and therefore are not an economical solution. The
high velocity of the liquid metal on its impact at its base is not contained; the bulk of the metal follows
in an untidy fashion, mixed with air and mold gases, and ricochets from the far wall. The burst of the
bubbles when they rise to the surface of the melt causes additional droplets to be created by splashing.
The droplets, in contact with air form oxides, which pollute the melt when back into the bath.
The system given in Figure 7.17 has a down-runner designed to fill quickly, excluding air.
Furthermore, its base is designed to eliminate the initial splash.
This point in the running system should be the lowest point in the system: having reached here,
all subsequent flow of the molten metal should be uphill, displacing the air ahead. The molten metal
should find itself in an expanding system, slowing as it goes, experiencing as much opportunity as
possible to become quiescent before entering the mold.
As the least, the runners should be easy to remove; preferably, the system should break off. As a
next best option, it should be removable with a single stroke of a clipping press, or a straight cut
with a saw or abrasive wheel.
Conical
cup
Reverse
taper sprue
Runner
in cope
Gates
in drag
Casting
in drag
FIGURE 7.14 Poor running system. (From Campbell, J., Castings, Butterworth Heinemann Ltd., Oxford,
UK, 1991.)
Weir
bush
Correct
taper sprue
Well
Stepped runner
in drag
Gates
in cope
Casting
in cope
FIGURE 7.15 More satisfactory running system. (From Campbell, J., Castings, Butterworth Heinemann
Ltd., Oxford, UK, 1991.)
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The sprue (or down-runner) must be designed with the right size; if a sprue is oversized it will
take more time to fill and air will be taken down with metal, causing turbulence in the down-runner.
If the sprue is correctly sized, the metal fills quickly, excluding air. The area of the sprue exit is an
important parameter, because it controls the rate at which metal fills the mold. To calculate the
required sprue dimensions it is first necessary to define an average filling rate for the casting; this
can be done checking the thinnest section on the casting and, from this, finding its corresponding
solidification time. Another solution able to determine the filling rate is to measure the rate of rise of
the metal in the mold; After that, the next step consists in calculating the average rate of filling,
which is the ratio between the filling time and the weight of the casting (Figure 7.18).
FIGURE 7.16 Poor bottom-gated system. (From Campbell, J., Castings, Butterworth Heinemann Ltd.,
Oxford, UK, 1991.)
FIGURE 7.17 Improved bottom-gated system. (From Campbell, J., Castings, Butterworth Heinemann Ltd.,
Oxford, UK, 1991.)
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The Bernoulli’s relation allows calculating the velocity of a falling liquid at a height h:
v
2
¼ 2gh (7:26)
The above equation, for a stream considered to pour from a ladle, with an initial velocity as zero.
Entering a sprue after a distance h
1
, and finally reaching the base of the sprue, with a total falling h
2
,
the equation becomes
v
2
2
Àv
2
1
¼ 2g h
2
Àh
1
ð Þ (7:27)
The low-velocity v
1
is associated with the biggest area A
1
, whereas the high-velocity v
2
to the
smaller area A
1
. Considering a continuous stream, v
1
A
1
¼v
2
A
2
, then
h
2
h
1
_ _
¼
A
1
A
2
_ _
2
(7:28)
To summarize, it is possible to modify the rate of filling of a casting by adjusting the size of the
sprue exit.
A properly designed down-runner base is essential for reducing turbulences due to the splash of
the first molten metal at the base of the sprue (Figure 7.19). The well is one of the most widely used
sprue base; it prevents the splash of the melt along the runner when the first molten metal arrives at
the space of the sprue. A properly designed well should have a diameter twice the sprue exit, with a
depth twice the depth of the runner.
In general, the runner should have an area at least twice the sprue exit area and half the gate
area; to be filled completely it should be placed in the lower half of the mold. This localization gives
to the metal the time necessary to settle and to remove gas bubbles. In the case of multiple gates, the
runner should be stepped, to give a slight pressurization, which helps to balance the filling of the
gates (Figure 7.20). The gates guide the liquid metal from the runner to the mold cavity. They
Area A
1
=
Area A
2
h
1
h
2
h
2
h
1
A
1
2
A
2
FIGURE 7.18 Geometry of the falling stream. (From Campbell, J., Castings, Butterworth Heinemann Ltd.,
Oxford, UK, 1991.)
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should not be placed directly at the base of the down-runner, because the rate of entry would be too
high, causing molding defects. The incorporation of some right-angle changes of direction and the
use of a well could help the metal to reorganize itself from a mix of liquid and gases into a coherent
mass of liquid.
An important rule about the design of the gates is that their area should not be too small to
increase the metal velocity during mold cavity filling. In fact, the running system should be designed
to reduce the metal velocity during its progress below dangerous levels. To avoid the formation of
hot spot at the point at which the gate contacts the casting, it is necessary that the gate modulus
should be only half the local casting modulus; in this manner the gate freezes first and no pocket of
liquid remains trapped at a later stage of freezing.
The best design approach to avoid the carrying through of pockets of air inside the mold cavity
is to place the gates at the lowest point of the casting, and the runner below that, to ensure the runner
fills completely, then the gates, and only finally can the casting start to fill.
In direct gating, the gates are connected directly into the mold cavity; sometimes it causes
problems because of the effect it has on the solidification pattern of the casting.
In the filling of the plate of Figure 7.21, the metal flows sideways from the gate into the sides of
the plate, cooling during the movement and freezing in layers away from the fresh hot metal, which
continues to arrive through the gate. The final freezing of the flow path is slow because of the
preheated mold around the path, and so its structure is coarse and porous.
2L
L
D
2D
FIGURE 7.19 Proper down-runner base. (From Campbell, J., Castings, Butterworth Heinemann Ltd.,
Oxford, UK, 1991.)
FIGURE 7.20 Balanced multiple gating system. (From Campbell, J., Castings, Butterworth Heinemann Ltd.,
Oxford, UK, 1991.)
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The formation of porosity is encouraged by the gas precipitation under the conditions of slow
cooling, and shrinkage may contribute if local feeding is poor because the flow path is too distant
from a source of feed metal. Bottom gating into bosses can take advantage of the boss as a useful
feed path (Figure 7.22), even if this action increases the problems with slower cooling, leading to
enhanced gas porosity and coarse structure. Such flow paths are a nuisance in large castings, which
take longer times to fill, but the problem can be reduced by filling faster, where possible.
The other major problem of bottom gating is that the coldest metal is at the top and the hottest at
the bottom. When feeders are placed on the top of the casting, in heavy section castings the
convection has time to reverse the unfavorable temperature gradient, but in castings of intermediate
sections, convection appears to be not effective enough to completely reverse the temperature field
to make top feeders really effective. A not suitable thermal regime may cause defects associated
with porosity and coarse structure in random pockets throughout the casting.
FIGURE 7.21 Direct gating with boss. (From Campbell, J., Castings, Butterworth Heinemann Ltd., Oxford,
UK, 1991.)
FIGURE 7.22 Direct gating. (From Campbell, J., Castings, Butterworth Heinemann Ltd., Oxford, UK, 1991.)
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The riser is a gate, which allows solving the flow path problem that arises because the hot metal
that is required to fill the casting is gated directly into the casting and has to travel through the
casting to reach all parts. With a riser the main flow path is created outside the casting and not inside
(Figure 7.23).
Metal is therefore diverted initially away from the casting, through the riser, only entering
subsequently by displacement sideways from the riser as fresh supplies of hot metal arrive. The
fresh supplies flood up into the top of the riser, ensuring that the riser remains hot, and that
the hottest metal is delivered to the top of the mold cavity. The system has the special property
that the riser and slot gate combination acts not only to fill but also to feed. One of the disadvantages
of the riser and slot gate system is the considerable cut-off and finishing problem, since the gate
often has to be sited on an exterior surface of the casting.
In the normal gate where it is required to freeze before the casting section to avoid the hot-spot
problem in the junction, the thickness of the gate is held to half of the casting thickness or less; in
this case the gate is equivalent to a feeder neck, through which feed metal is required to flow until
the casting has solidified. Whereas a thickness of double the casting thickness would then be
predicted to avoid the junction hot spot under conditions of uniform starting temperature, the
preheating effect of the gate due to the flow of metal through it might mean that a gate as narrow
as half of the casting section may be good enough to continue feeding effectively.
If filling is reasonably fast then the resistance to the flow provided by a slot gate that is too
narrow will cause the riser to fill up to a high level before much metal has had a chance to fill the
mold cavity. The metal will therefore spill through the gate into the casting from its elevated level.
It is desirable, therefore, to fill slowly, or to have a gate with minimal resistance to metal flow. In this
way the system can work properly, with the molten metal in the riser and casting rising substantially
together. The metal will then enter the mold gently. It is also important for the gate not to be thinner
than the casting when the casting wall thickness reduces to approximately 4 mm. A gate 2 mm thick
would hold back the metal because of the effect of surface tension allowing the metal head to build
up in the riser. When the metal eventually breaks through, the molten metal will emerge as a jet,
splashing into the mold cavity. For casting sections of 4 mm or less the gate should be at least as
thick as the wall. For casting less than 2 mm thickness made under normal filling pressure, the
feeding of thin-section castings can probably be neglected and any hot-spot problems can also be
disregarded, with the result that the ingate can be equal to the casting thickness. Surface tension
controls the entry through the gate and the further progress of the metal through the mold cavity,
reducing the problems of surface turbulence. Fill speed can therefore be increased.
L
X
FIGURE 7.23 Riser and slot gate to both gate and feed at a vertical plate via its end. (From Campbell, J.,
Castings, Butterworth Heinemann Ltd., Oxford, UK, 1991.)
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To have a first idea about the rates necessary to make the system work best it is useful to
schematize the first molten metal that flows through the gate and along the base of the cavity as a
stream; it shall be assumed that the height of the stream corresponds to the height of the meniscus
that can be supported by surface tension.
If L is the distance to be run from the gate, the solidification time of the metal is t
f
in that section
thickness, then the limiting condition where the metal just freezes at the limit of flow can be
defined as
t
f
¼ L=V (7:29)
where V is the velocity of flow of the metal stream. The corresponding rate of flow Q in, for
instance, kilogram per second for metal of density r is easily shown to be
Q ¼ VHr ¼ LHr=t
f
(7:30)
and the time t to fill a casting of height H
C
is given by
t ¼ t
f
(H
C
=H) (7:31)
Thin cast sections do not necessarily require fast filling rates to avoid premature solidification; the
most important thing is the steady, continuous advance of the meniscus. Of course, if the rate of
filling is made to be too slow, then the rate of advance of the molten metal front will become
unstable because of film problems in some materials. Film-free systems will not suffer this problem,
and vacuum casting may also assist.
Up to now, the term risers has been considered as a special form of feeders, which act as an
up-runner, in which the metal rises up the height of the casting. It is also common to refer to
conventional feeders placed on the top of castings as risers; this kind of risers works as reservoirs of
feed metal, so that undesirable shrinkage cavities in the casting are eliminated or moved to locations
where they are acceptable for the intended application of the casting.
In Figure 7.24, the contribution of each one of the three distinct stages of volume contraction is
shown: molten metal shrinkage, solidification shrinkage, and solid contraction [7].
Solid shrinkage is accommodated by making the mold cavity somewhat larger than the desired
dimensions of the final casting, whereas molten metal and solidification shrinkage are the concern of
risering practice.
Risers supply molten metal feed metal to compensate for the solidification shrinkage within the
casting, reducing defects as internal shrinkage voids, surface deformation or dishing, and surface
L
0
Original liquid
metal level
L
1
L
2
Solidification
shrinkage roughly 3%
Original liquid interface, L
3
Liquid shrinkage
about 1.6%/100ЊC
superheat
Solid contraction
L
3
–L
4
Final form of solid, L
4
FIGURE 7.24 Contribution of the three distinct stages of volume contraction in the shrinkage of low-carbon
steel. (From Stefanescu, D.M. and ASM, ASM Metals Handbook, Vol. 15: Casting, ASM International, Metals
Park, OH, 1988.)
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puncture; therefore, the shrinkage in the riser=casting system is concentrated in the riser, which will
then be removed from the finished casting.
The riser must often be larger than the casting it feeds, because it must supply feed metal for as
long as the casting is solidifying; to reduce the size of the riser, it is possible to chill the casting,
reducing the solidification time, or insulating the riser.
The riser must be designed to satisfy the liquid and solidification shrinkage requirements of the
casting.
The total feeding requirement will depend on
.
Specific alloy
.
Amount of superheat
.
Casting geometry
.
Molding medium
The shape of a casting will affect the size of the riser (Table 7.1), because the longer the casting
takes to solidify, the longer the riser must maintain a reservoir of liquid metal.
For thin-section castings, a portion of the liquid and solidification shrinkages will be fed by
liquid metal entering the mold from the gating system, and feed metal requirements may be smaller
than what would ordinarily be calculated.
The correctly localized risers should avoid shrinkage cavities in the casting; to obtain this,
solidification should proceed directionally from those parts of the casting farthest from the riser,
through the intermediate portions of the casting, and finally into the riser itself, where the final
solidification will occur.
Feeding distances in sections of uniform thickness depend on alloy characteristics and section
configuration to determine how far directional solidification can be sustained. If the walls of the
progressively solidifying intermediate sections begin to come together, disrupting and constricting
the feeding channels through which feed metal can move, centerline shrinkage will occur. Once the
feeding distance of a section has been exceeded, the development of centerline shrinkage will not be
overcome by increasing the size of the riser.
In castings consisting of sections of varying thickness and configuration, the thicker sections,
which solidify slowly, are separated from each other by thinner, rapidly solidifying sections. The
heavier sections supply the feed metal demands of the lighter sections, which act as risers.
The risering methods must divide a casting into sections requiring risers by determining the
feeding paths by which solidification will move directionally from early to late-solidifying sections.
These feed paths can often be manipulated by proper application of chilling or insulating materials
to minimize risering needs.
TABLE 7.1
Minimum Volume Requirements for Risers on Steel Castings
Minimum Riser Volume=Casting Volume (V
r
=V
c
), %
Insulated Risers Sand Risers
Type of Casting H=D¼1:1 H=D¼2:1 H=D¼1:1 H=D¼2:1
Very chunky (cubes, etc.): dimensions in ratio 1:1.33:2 32 40 140 198
Chunky: dimensions in ratio 1:24 26 32 106 140
Average: dimensions in ratio 1:3:9 19 22 58 75
Fairly rangy: dimensions in ratio 1:10:10 14 16 30 38
Rangy: dimensions in ratio 1:15:30 9 10 13 15
Very rangy: dimensions in ratio 1: >15: >30 8 8 11 13
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Figure 7.25 shows a casting with two heavy parts connected by a thinner section; in Figure 7.25a
there is no riser, and shrinkage develops in the two heavy sections. In Figure 7.25b, shrinkage remains
in the section without a riser, because the connection freezes at first. No shrinkage cavities form using
two risers, as shown in Figure 7.25c. A method alternative to the use of two runners could be the
application of a chill (Figure 7.25d), to reduce the solidification time of the heavy section belowthat of
the connection. Another solution could be the use of an insulator pad on the connection.
A riser should ensure that liquid feed metal is available for the whole solidification time of the
casting. There are several methods to calculate the optimal riser size:
.
Shape factor method
.
Geometric method
.
Modulus method
.
Computerized methods
7.3 INDUSTRIAL CASTING OF STEEL INGOTS AND BILLETS
7.3.1 CONTINUOUS CASTING
Continuous casting is the established and relatively modern method of production of semifinished
steel products such as billets, blooms, and slabs. Continuous casting offers the following advantages
over the ingot casting process:
1. It yields a semifinished shape (billet, bloom, or slab) or near-net shape casting in a nearly
continuous fashion, unlike ingot casting, which produces unfinished shape of a large cross-
section.
Shrinkage
(a) Workpiece with no risers
(c) Risers located on both ends
(b) Riser added to one side
(d) Chill applied to one end and riser to other end
Insulator or exothermic pad
(e) Riser used on one end and insulator
or exothermic pad on opposite end
FIGURE 7.25 Risering of isolated heavy sections joined by a thinner section to minimize shrinkage and
number of risers. (From Stefanescu, D.M. and ASM, ASM Metals Handbook, Vol. 15: Casting, ASM
International, Metals Park, OH, 1988.)
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2. It offers increased productivity and yield, reduced energy and manpower, improved
product quality, and consistency of quality.
3. It is the preferred casting process and provides lower emissions harmful to the environment
and plant operator, reduces stock levels and enables shorter delivery times, and offers
reductions in capital costs for new steel plants.
Additional advantages of this process are the total elimination of primary mills, linking of the
continuous caster directly with the reheating furnaces and rolling mills, and directing of the casting
sections to the final product dimensions, thereby leading to further reduction of operations and
investment costs.
In contrast to ingot castings, in continuous casting, the depth of the molten metal core may easily
reach 20 m and above, which is far greater than in an ingot casting; as a result, the solidification of the
center of a continuously cast section is largely removed from the mold. Solidification occurs in
a moving section, and time is viewed from the standpoint of a reference frame that moves into
the strand. In addition, the continuously cast strand usually changes its orientation from vertical
to horizontal during its movement through the casting machine. Submerged pouring tubes and
EMS are normally used in continuous casting rather than ingot casting. Most of these differences
affect fluid flow conditions in the molten metal core, which significantly affects the structures and
segregation.
Historically, the use of shorter molds (700–1500 mm) in continuous casting has a clear cost
advantage at speeds of up to 5 m=min. However, with the current trend toward high, thick slabs,
longer molds seem to be required. Longer molds can improve operational safety during transient
conditions and allow a longer heating period in case of sticker alarms.
In a continuous process, the molten metal steel is first poured from a ladle or melting furnace
into a refractory-lined tundish (which works as a reserve of metal), which then steadily directs its
flow into a stationary, vertically oscillating water-cooled copper mold (contained by steel backing
plates) controlled by a stopper nozzle or slide gate valve arrangement (Figure 7.26). Synthetic oxide
slags or inert-gas blanketing are used to protect the surface of the molten steel pool.
Regarding the design and material requirements for molds, different designs have been used;
molds made from plate provide excellent mold life and avoid the necessity to manufacture the molds
from solid copper blocks. The most suitable material for mold production is nearly pure copper, with
small additions of elements that promote precipitation hardening or raise the recrystallization
temperature to increase the mold life.
Prior to start-up of a casting, a movable starter or dummy bar is introduced into the bottom of the
mold and sealed in order to restrict the initial flowof steel fromthe mold and to forma solid skin. After
commencement of pouring the mold, the dummy bar is gradually withdrawn at a rate proportional to the
addition of molten steel into the mold. The strand of steel that follows immediately is semisolid
(a molten metal core encased in a solidified thick shell) over much of the length of the casting
machine.
Parameters like the length of the mold and the casting speed are such that the shell thickness is
capable of sustaining the pressures of the molten metal core upon exiting from the copper mold. To
prevent sticking usually a reciprocating motion is superimposed toward the downward travel and a
lubricant is added to the mold.
Usually the oscillation is sinusoidal, with a frequency from 50 to 300 cycles per minute. During
each oscillation a fairly short stroke is used, to provide a short negative strip during each oscillation,
in which the mean downward velocity of the mold movement is greater than the speed of
withdrawal of the casting strand in the casting direction.
Below the mold some rolls support the steel strand, where a secondary cooling sprays cooling
water onto the strand surface to complete the solidification process. During secondary cooling the
maximum cooling should be accomplished; however, overcooling and large temperature increases
must be avoided.
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The amount of heat removed by water sprays depends on various parameters, including the
volume of the water, its temperature, and spray pressure. After the completion of the solidification
stage, the steel strand is cut by a welding torch into the desired lengths.
In Figure 7.27 several arrangements in use for the continuous casting of steel for producing
slabs are shown; the types of continuous casting machines in use include vertical (V), vertical with
bending, vertical with progressive bending, circular arc with straight mold, circular arc with curved
mold, progressive bending with curved mold, and horizontal (H).
Melting furnace
Ladle
Tundish
Mold
Secondary
cooling
Withdrawal
rolls
FIGURE 7.26 Schematic representation of the continuous casting process of steel. (From Stefanescu, D.M.
and ASM, ASM Metals Handbook, Vol. 15: Casting, ASM International, Metals Park, OH, 1988.)
33 m
V VB VPB CAS CAC PBC
H
25 m
20 m
12 m
10 m
5 m
3 m
FIGURE 7.27 Principal types of continuous casting. (From Stefanescu, D.M. and ASM, ASM Metals
Handbook, Vol. 15: Casting, ASM International, Metals Park, OH, 1988.)
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7.3.2 INGOT CASTING
Ingots are cast shapes produced with a cross section that is suitable for rolling, extrusion, and
forging operations. They are commonly used in steel and copper industries. In ingot castings, steel is
poured into a top or bottom of cast iron molds. The molds are often equipped with hot tops
comprising insulating boards and exothermic compounds to greatly reduce the depth of the
shrinkage cavity formed during the solidification of ingot. After a required period, the molds are
removed from ingots and charged into soaking pits for rolling into finished products.
Ingots are processed by three separated operations.
1. Teeming: it consists of pouring the molten steel into the ingot mold. The molten metal flow
from a hole in the bottom of the ladle. The ingots are usually square or rectangular shaped,
and tapered with rounded corners.
2. Stripping: as soon as the ingots are partially cooled. A crane separates the ingots from
the molds.
3. Soaking: after the stripping, the ingots are placed into a soaking pit at 12008C for 6–8 h, to
reach a uniform temperature throughout the ingot. The purpose of the operation is
to prevent the outer surface of the ingot from solidifying before the inside; carbon,
phosphorous, and sulfur tend in fact to solidify last and to congregate around the center
portion of the steel. After the soaking is complete, the ingots are removed from the soaking
pit and carried to the rolling mill.
Unlike continuously cast semifinished products, ingots have larger thickness in at least one
transverse direction, the depth of liquid core is small, solidification occurs in a stationary space,
and time is measured from the viewpoint of a fixed observer.
Steel ingot can be classified according to the deoxidation practice used or by the amount of gas
evolved during solidification (Figure 7.28). In fact, significant amounts of oxygen and other gases
can dissolve in the molten metal during steelmaking and the same gases, during solidification, are
rejected, because the solubility limit decreases as the temperature decreases. These types of steel are
called killed, semikilled, capped, and rimmed steels.
The gas is generated primarily by the reaction between carbon and oxygen dissolved in the steel,
which is favored thermodynamically at lower temperatures.
The steel is termed killed if no gas is evolved because it lies quietly in the molds. Killed steel
ingots are fully deoxidized so that there is only a slight or practically no evolution of gas during
solidification. These ingots are normally cast in ‘‘hot-topped, big-end-up molds’’ to reduce the depth
of the shrinkage cavity. Killed steel is characterized by a homogeneous structure, even distribution
of chemical composition and properties, and formation of pipe in the upper central portion of the
1
2
3
4
5
6
7
8
FIGURE 7.28 Classification of steel ingot according to the deoxidation practice used. (From Campbell, J.,
Castings, Butterworth Heinemann Ltd., Oxford, UK, 1991.)
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ingot, which is later cut off and discarded. All steels that have more than 0.3% carbon are killed.
Alloy steels, forging steels, and carburizing grades of steels are usually killed.
The most common deoxidizing elements used for killed steel are Al and ferroalloys of Mn and
Si; however, calcium silicide and other special strong deoxidizers such as V, Ti, and Zr are
sometimes used.
Semikilled steel ingots are partially deoxidized so that gas evolution is not completely sup-
pressed during solidification by deoxidizing additions. There is a greater degree of gas evolution
than in the killed steel, but less than in the capped or rimmed steel. An ingot skin of considerable
thickness is formed prior to the beginning of gas evolution. A correctly deoxidized semikilled steel
ingot does not have a pipe, but does have well-scattered large blowholes in the top-center half of the
ingot. However, they weld shut during rolling of the ingot. Semikilled steels, generally, have a
carbon content in the range of 0.15%–0.30%.
The main features of semikilled steels are
1. Uniformity in composition, which is intermediate between those of killed and rimmed
steels, and less segregation than rimmed steel
2. Pronounced tendency for positive chemical segregation at the top center of the ingot
Rimmed steel ingots are characterized by only a small amount of deoxidation and a greater degree of
gas evolution during solidification in the mold and a marked difference in chemical composition
across the section and from top to bottom of the ingot. This results in the formation of an outer ingot
skin or rim of relatively pure iron and an inner liquid portion of the ingot with higher segregation=
concentration of alloying elements, especially carbon, nitrogen, sulfur, and phosphorus, having
lower melting temperatures. Most low-carbon steels (<0.25% C) are rimming steels. Rimmed
ingots are best suited for the manufacture of flat-rolled products (plates, sheets) as well as wires,
rods, and other products in the cold-rolled or subcritically annealed condition, where good surface
or ductility and better ingot surfaces are required.
Capped steel ingots have similar characteristics to those of a rimmed steel ingot, but to a degree
intermediate between those of rimmed and semikilled steels. Less deoxidizer is used to produce a
capped ingot than to produce a semikilled one. This induces a controlled rimming action when the
ingot is cast, i.e., thinner zone and less segregation in the core. The gas entrapped during
solidification is in excess of that required to counteract normal shrinkage, resulting in a tendency
for the steel to rise in the mold. The capped ingot practice is usually applied to steels with carbon
contents greater than 0.15%, which are used for the production of sheet, strip, tin plate, skelp, wire,
and bars.
7.4 OUTLOOK FOR MODELING OF CASTING
During design of a new casting, performing numerous trials and tests till obtaining optimum design
is the general practice in the foundry. Since this procedure is expensive and causes long lead times
before production, the use of computer simulation techniques in the foundry environment is very
important. In simulation of casting processes the following main parameters have to be addressed:
1. Analysis of fluid flow (mold filling and convection-driven currents in molten metal)
2. Thermal analysis of solidification (latent heat)
3. Stress analysis (residual stress state and final geometry of casting)
4. Macroscopic porosity formation
Solidification is an illustration of the manifold lengthscales that intervene in materials science.
Macroscopic models are primarily concerned with macroscopic entities such as temperature, stress,
strain, or velocity fields. In modeling of solidification processes, these entities can be related to the
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process parameters. However, there is also a need for prediction of microstructure=defects, and final
mechanical=functional properties of the cast-product; i.e., process scale (cm, m), grain size (mm),
dendrites=eutectic spacings (mm), and atomistic scale (<nm) [8].
Process simulation capabilities have been extended beyond thermal and flow modeling for
casting. Coupled modules for the calculation of grain structure, porosity, hot tearing, and solid-state
transformation are commercially available such as MAGMASOFT, ProCAST, NovaCast,
MAVIS2000, FLOW-3D, CAPCAST, PAM-CASTSIMULOR, SOLIDCast, ConiferCAST, PAS-
SAGE=PowerCAST, CalcoSOFT, SUTCAST, dieCAS, ADSTEFAN, MICRESS, etc. The time-
consuming modeling of the casting geometry can be avoided by using the existing models in
commercial CAD programs like AutoCAD, DUCT, and I-DEAS as an interface which transfers the
casting geometry to the software.
7.4.1 MOLD-FILLING CALCULATIONS
The normal equations assumed in order to perform mold-filling calculations are the following:
.
Fluid is incompressible, which means that the density of the fluid does not change in time
or space under pressure or temperature. This assumption is not true for molten metaly but
for the purpose of the mathematical model it is necessary that the density within each fluid
element remains constant, as it moves along a streamline. That is, the substantial derivative
of the material density is zero
dr
dt
¼
@r
@t
þv Á rr ¼ 0 (7:32)
.
Fluid obeys Newton’s law of viscosity. For a Newtonian fluid, the viscosity, by definition,
depends only on temperature and pressure (and also the chemical composition of the fluid
if the fluid is not a pure substance), not on the forces acting upon it. In this case, the shear
force per unit area is proportional to the negative of the local velocity gradient. In one
dimension, this can be expressed with the following equation:
t
yx
¼ Àm
@v
x
@y
(7:33)
where
t
xy
is the shear stress exerted in the x-direction along a plane of constant y
v
x
is the velocity of the fluid in the x-direction
m is the viscosity of the fluid
This can be usually checked in the material database list. Sometimes, such as in rheocast-
ing, the fluid is sensitive to the local shear rate. In this case, several viscosity models can be
available, depending on the commercial code, such as the Carreau–Yasuda [9]:
m ¼ m
1
þ(m
0
Àm
1
) 1 þ(l _ g)
a
½ Š
(nÀ1)=a
where
_ g is the strain rate
m
0
is the viscosity at zero strain rate (Pa s)
m
1
is the viscosity at infinite strain rate (Pa s)
l is the relaxation time (s)
a, and n are coefficients relative to the casting material and its processing conditions
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.
Fluid obeys Fourier’s law of heat conduction, which states that the heat flux by conduction
is proportional to the temperature gradient. In one dimension, this can be expressed with
the following equation, where q
x
is the heat flux in the x-direction, T is the temperature, and
k is defined as the conductivity.
q
x
¼ Àk
@T
@x
(7:34)
.
Fluid is isotropic, which means that the conductivity of the fluid is the same in all
directions. With this assumption, Fourier’s law can be expressed in generalized coordin-
ates, where q is the heat flux vector and r is the gradient operator:
q ¼ ÀkrT (7:35)
.
Equation of continuity is developed by applying the law of conservation of mass. It states
that the rate of increase in density within a small volume element in space is equal to the
net rate of mass influx, where r is the density, and v is the velocity of the fluid.
@r
@t
¼ ÀrÁ (rv) (7:36)
The divergence on the right-hand side can be expanded as
@r
@t
þv Á rr ¼ Àr Á rv (7:37)
so that the continuity equation can be written as a substantial derivative:
dr
dt
¼ Àr(rÁ v) (7:38)
If it is assumed that the fluid is incompressible, the substantial as it is done, the substantial
derivative becomes zero and the continuity equation can be reduced to the following velocity
divergence.
(rÁ v) ¼ 0 (7:39)
.
Equation of motion is developed by applying Newton’s second law. It states that a small
volume element moving with the fluid is accelerated by the body force, minus the pressure
and viscous forces acting upon it:
r
dv
dt
¼ Àrp À(rÁ T) þf (7:40)
The right side of the equation is a summation of body forces. In particular, rp is a pressure
gradient and arises from normal stresses that turn up in any flow, rÁt is representative of
shear forces in the fluid (normally viscous effects) and f represents other forces, such as
gravity. It is assumed that
.
Fluid has constant viscosity (mr¼rm)
.
Body force is gravitational ( f ¼rg)
.
Fluid is incompressible (see Equation 7.32)
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.
Fluid is Newtonian (see Equation 7.33)
as is normal for castings, then the equation of motion can be written in this form:
r
dv
dt
¼ rg Àrp þmr
2
v (7:41)
which is known as the Navier–Stokes equation and strictly represents a statement of the
conservation of momentum.
.
Equation of energy is developed by applying the conservation of energy. It states that the
rate of gain in energy per unit volume equals the energy gained by any source term, minus
the energy lost by conduction, minus the rate of work done on the fluid by pressure and the
viscous forces, per unit time:
r
dE
dt
¼ S À(rÁ q) À(rÁ pv) À(rÁ jt Á vj) (7:42)
where
E is the total energy
S is any source term
q is the heat flux
P is the pressure
t is the viscous stress tensor
v is the velocity of the fluid
Since the total energy of the fluid is simply the sum of mechanical (K) and internal energy
(U), the mechanical energy can be subtracted to give the equation of internal energy:
r
dU
dt
¼ S À(rÁ q) ÀP(rÁ v) À(: rv) (7:43)
If the following are assumed
.
Fluid is isotropic and obeys Fourier’s law (4),
.
Fluid is incompressible and obeys the continuity Equation 7.39,
.
Fluid conductivity is constant (rÁ krT¼kr
2
T)
.
Viscous heating is negligible (t: rv ¼0)
then the equation of internal energy can be simplified to the following:
dU
dt
¼ Àkr
2
T þS (7:44)
If the internal energy is expressed as a function of volume and temperature,
dU ¼
@U
@V
_ _
T
dV þ
@U
@T
_ _
V
dT (7:45)
and given the assumption that the fluid is incompressible, the change in volume must be
zero, and the specific heat capacity of the fluid is defined by
C
V
¼
@U
@T
_ _
V
(7:46)
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Since the heat capacity of a liquid, at constant volume, is approximately equal to the heat
capacity at constant pressure, the internal energy Equation 3.13 is reduced to the familiar
heat equation:
rC
p
dT
dt
¼ kr
2
T þS (7:47)
7.4.2 BOUNDARY CONDITIONS
Boundary conditions are required to solve the energy and momentum equations. The importance of
these boundary conditions cannot be underestimated. It is the boundary conditions that drive the
fluid, and it is the boundary conditions that can influence stability and convergence.
There are three types of boundary conditions for the momentum equations:
.
Velocity of the fluid can be specified (essential or Dirichlet).
.
Pressure of the fluid can be specified (natural or Neuman).
.
Surface force at the boundary is specified.
There are also three types of boundary conditions for the energy equation:
.
Temperature at the interface is specified.
.
Heat flux at the interface is specified.
.
Heat flux at the interface is related to the temperature difference.
The particular way these conditions are assigned depends on the particular commercial code. Other
assignments must be given regarding the presence of gas in the mold, the storage frequency of the
fluid results, the reference pressure, the pressure-driven inlet, the final fill fraction, and many others
depending on the code.
The typical results that can be obtained in numerical calculations are the following:
.
Filling behavior
.
Free surface evolution
.
Natural and forced convection currents
.
Dynamic pressure of the liquid
.
Entrapped gas
.
Filter behavior
In the case of low-pressure die casting, it is possible to model the liquid bath of metal and to apply a
pressure on it (in order to drive the metal in the mold) via injected air. Some kind of inject boundary
is sometimes available in order to specify the amount of injected air. Often these methods may be
delicate to converge.
7.4.3 DIMENSIONLESS ANALYSIS
The power of dimensionless analysis lies in the fact that these dimensionless numbers are able to
characterize a system. This can be demonstrated in Table 7.2, where several dimensionless numbers
have been calculated for the flow of molten aluminum, through a narrow pipe (5 cm in diameter)
with a velocity of 1.0 m=s.
The Reynolds number represents the ratio between the inertial and viscous forces. In this case,
where the Reynolds number is particularly high, the inertial forces will dominate the momentum
equation. This means that any minor change to the viscosity will have little effect upon the flow
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profile. So even if the viscosity does change, the assumption that the viscosity is constant has little
effect on the solution. Of course this assumption is not valid if the viscosity happens to change by
several orders of magnitude.
The Froude number represents the ratio between inertial and gravitational forces. In this case,
where the Froude number is close to unity the inertial and gravitational forces balance. This would
suggest that small changes in the density would have a significant effect on the flow profile, so that if
the density did change, the assumption that it was constant would not be valid. Unfortunately, this is
the case with the solidification of molten metal, where the density can change from 5% to 10%. To
correct this invalid assumption, rather than rewriting the original mathematical model, it is simpler
to add a buoyancy source term to the momentum equation. The validity of using this correction can
be evaluated after the simulation.
The Peclet number represents the ratio between the heat transport by convection and the heat
transport by conduction. In this case, where the Peclet number is high, the heat transfer is dominated
by convection. This means that a minor change to conductivity has little effect upon the temperature
profile, and thus, it is reasonably safe to assume that the conductivity is constant, even when it is not.
The Brinkman number is a measure of the importance of viscous heating relative to the heat
flow resulting from conduction. In this case, where the Brinkman number is very low it is safe to
assume that the effect of viscous heating is negligible.
Dimensionless analysis can also be used to make comparisons between independent systems.
For example, if two systems have the same Froude and Reynolds number, then both systems are
described by identical dimensionless momentum equations. If in addition, the two systems have the
same initial and boundary conditions, then the two systems are mathematically identical. Such
systems are said to be dynamically similar.
This situation arises between water and molten metal, which means that water can be used as a
dynamic analogue to predict the flow characteristics of molten metal. Since it has been found that
the flow of water through a pipe is turbulent when the Reynolds number exceeds 2200, and that the
majority of casting systems have a Reynolds number that exceeds this value, then it can be
concluded, that for the majority of casting systems, the flow of molten metal will be turbulent. In
other words, when the Reynolds number is very high, the walls of the mold are too far away from
the bulk of the molten metal to provide effective constraint that would normally prevent its breakup.
TABLE 7.2
Dimensionless Numbers of Molten Aluminum
through Narrow Pipe at 1 m=s
Density 2690 kg=m3 Reynolds 32,000
Viscosity 4.5 Â10
À3
Pa s Froude 2
Conductivity 95 W=mK Peclet 1.5 Â10
3
Specific heat 1060 J=kg K Brinkman 9.0 Â10
À9
Reynolds number Re ¼
rDV
m
Froude number Fr ¼
V
2
gD
Peclet number Pe ¼
DVC
p
r
k
Brinkman number Br ¼
mV
2
kDT
Prandtl number Pr ¼
C
p
m
k
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Oxidation takes place whenever liquid metal is exposed to air. During the handling and transfer
of this liquid, the oxide layer may be broken and dispersed into the liquid by the action of pouring,
splashing, and stirring. Such an abundance of oxides can create severe problems. Although filters
can be placed in the running or gating system to remove such oxides, it cannot remove oxides that
are formed after the fluid has passed the filter.
The entrapment and dispersion of such oxides are caused mainly by the folding of the liquid
surface upon itself. Such action is related to the surface turbulence of the fluid. It is important to note
that the turbulence associated with a high Reynolds number only refers to the bulk of the fluid and
that it is quite possible for the surface to remain undisturbed. To predict the entrapment of oxides it
is necessary to predict the onset of surface turbulence. This is achieved with the Weber number
(We), which is defined as the ratio between the inertial pressure of the fluid and the action of surface
tension, which can prevent any disturbance,
We ¼ v
2
rR=s (7:48)
where
s is the surface tension
R is the surface curvature
7.4.4 PREDICTING STRESS DISTRIBUTION
Stresses evolved at the component and mold are due to nonuniform cooling, phase transformations,
and thermomechanical interactions during casting processes. Prediction of stress distributions is
critical for design and durability of the mold, and quality of the cast product.
Thomas et al. [10] have developed a two-dimensional FE model to predict the internal stresses
generated in an ingot. Grill et al. [11] have calculated heat flow by the FDM, and evaluated
deformation by FEM in plane-stress state. Tszeng and Kobayashi [12] have performed a two-
dimensional stress analysis of continuous casting of a low-C steel. They calculated transient
temperature distributions during solidification by using temperature-