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Introduction of Materials Modelling into Processing Simulation

Zhanli Guo
, Richard Turner
, Alisson D. Da Silva
, Nigel Sauders
Florian Schroeder
, Paulo R. e!lin
, and #ean$Phili%%e Schill&

Sen!e So"!'are (!d., Surre) Technolog) en!re, Guild"ord, G*2 +,G, *.-.
De%ar!.en! o" /e!allurg) and /a!erials, *niversi!) o" 0ir.ingha., 0ir.ingha., 011 2TT, *.-.
School o" 2ngineering, Federal *niversi!) o" /inas Gerais, 0elo 3ori4on!e, /inas Gerais, 312+5$
651, 0ra4il.

Keywords: .a!erials .odelling, A2 si.ula!ion, .e!als %rocessing, "lo' s!ress curve, #/a!Pro.

Abstract. The introduction of materials modelling into computer-aided engineering (CAE)
processing simulation has become popular in recent years, whereas the fundamental challenge lies
in the development of material models that can calculate the properties essential for processing
design and simulation. This paper reviews the recent development of such models and the material
data that can be calculated include physical, thermophysical, and mechanical properties, as well as
phase transformation inetics. The calculated material data has been used as input to numerous
CAE pacages for the simulation of casting, welding, forming and heat treatments. Two case
studies are presented here, one on the simulation of residual stress in linear friction welding of
titanium alloys, and the other on the prediction of distortion and residual stress in heat-treated large
steel rings.
Computer-aided engineering (CAE) simulation tools are increasingly being used in metals industry
to speed up processing and manufacturing. !owever, the current simulation practice has left the
materials design outside the optimisation loop of product design and manufacturing, which reduces
the potential design space and may result in suboptimal end products. The ultimate solution to this
problem is to merge the materials design loop and the processing optimisation loop into one
complete design space, i.e. to introduce materials modelling into processing simulation.
The fundamental technical challenge here is the development of material models to calculate the
properties that are essential for processing design and simulation, which has been the focus of our
research in the past two decades "#,$%. The properties that can now be calculated are wide ranging,
which include& #) temperature dependent physical and thermophysical properties, e.g. coefficient of
thermal e'pansion and thermal conductivity, $) temperature and strain rate dependent mechanical
properties, e.g. strength and flow stress curves, and () phase transformation inetics, e.g. TTT)CCT
diagrams. These models are physical in nature and can provide the properties of each phase when
The material models have been implemented into *+at,ro- "#%, a computer software which
calculates a wide range of materials properties for multi-component alloys, so that the calculated
material data can be organised in a format that can be easily read as input by numerous commercial
CAE tools for processing simulation. The first applications of this ind are found in casting
simulations, where the calculated property data has been fed into pacages such as +A.+A/01T
"(,2%, ,30CA/T "4%, and A5A67/ "8% to perform the simulation of heat transfer, fluid flow and)or
stress distribution in various metallic systems e.g. 1e- "(%, 9i- "(,4%, Al- "2%, and +g- "8% based
alloys. :ith the recent development of material models on the calculation of flow stress curves
"#,$%, such applications have been e'tended to the simulation of welding ";,<,=,#>,##%, hot forming
"#$,#(,#2% and heat treatments "#4,#8,#;%. This paper firstly reviews the important physical
Materials Science Forum Vol. 762 (2013) pp 266-276
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phenomena involved in metals processing and their governing laws. The material data essential for
processing simulation are introduced, followed by the core material models. The success of
coupling *+at,ro with commercial CAE pacages has been demonstrated via two case studies, one
with 103.E on the simulation of residual stress in linear friction welding of titanium alloys, and
the other with ?E103+ on the prediction of distortion and residual stress in large steel rings
during heat treatments.
Materials Models Essential for Processing Simulation

Physical Phenomena in Metal Processing. The physical phenomena involved in metal processing
are @uite comple' as it is a dynamic process with confluent evolution of thermal field, stress)strain
field and microstructure, and the physical laws behind are heat transfer, deformation mechanics and
phase transformation inetics. The interactions and interdependencies of the these phenomena are
shown in 1ig. #. Conse@uently, an accurate coupling of these phenomena is essential to achieve
reliable simulation.

1ig. # Anteractions between the three main physical phenomena in materials processing.

Heat transfer. The mathematical treatment of heat transfer is fairly mature and the governing
e@uation is "#<%&

( )
ij ij IJ IJ
i i
cT k L Q
x x
ρ σ ε ξ
∂ ∂
= + + +
∂ ∂


where ρ, c, k and L
are density, specific heat, thermal conductivity and latent heat from phase I to
phase J, produced by the progressive J
constituent with volume fraction ζ
, respectively. Q is the
heat generated by e'ternal heat sources.

is the time differentiation of ζ
and is termed the
transformation rate. The #
term on the right hand side is from 1ourierBs law of heat conduction.
The $
, (
, and 2
terms represent the heat due to plastic deformation, the heat absorbed or
released during phase transformation, and other heat sources.

Materials Science Forum Vol. 762 267
Deformation mechanics. The mathematical treatment of deformation mechanics has been
evolving, notably in the recent consideration of transformation-related effects. The calculation of
total strain generated during processing can be decomposed into various individual strain
contributions as follows "#=%&

e p tr tp θ
ε ε ε ε ε ε = + + + + ($)

where ε
, ε
, ε
, ε
, and ε
are the elastic, plastic, thermal, phase transformation, and transformation
plasticity strain contributions, respectively. At has been recognised that when metal processing taes
place in a temperature range where phase transformation taes place, the inclusions of ε
and ε
E@. $ are essential for reliable simulation and their calculation can be referred to in 3ef. #2.

Material Models. Although the importance of considering microstructural evolution in processing
simulation has long been recognised, most of the CAE tools do not have built-in models for phase
transformations, but rather relying on e'ternal user inputs typically in the form of TTT or CCT
diagrams. This is primarily because there is yet one universal inetic model that can deal with all
the transformations in all alloy types, despite the tremendous effort spent on this subCect by
materials scientists. The fact that software developers in earlier days used to be of either
mathematical or mechanical bacground does not help either. At present, two types of models are
employed in *+at,ro to deal with the various phase transformations involved in steels and other
metallic systems.
Phase transformation model I – Kirkaldy model. /ignificant wor has been undertaen to
develop models that can calculate TTT and CCT diagrams for steels. The present model for the
austenite decomposition to ferrite, pearlite and bainite is based on a previous model proposed by
Diraldy et al., and it taes on the following form, which calculates the time (τ) to transform x
fraction of austenite at a temperature T "$>%,

$(# ))( $ )(
( , )
(# )
q x x
x T
D T x x

∆ −


where α E β$
, β is an empirical coefficient, G is the A/T+ grain siFe, D is an effective
diffusion coefficient, ∆T is the undercooling, and q is an e'ponent dependent on the diffusion
mechanism. 0nce the TTT diagram is calculated, the CCT diagram can be obtained using well-
established additivity rules "$>%. /uch calculation can be performed with good accuracy for steels
over a wide composition, including medium to high alloy types, tool steels and stainless steels "$#%.
Phase transformation model II – ohnson!Mehl!A"rami!Kolmogoro" model. This type of
model has been employed to studied transformations such as the precipitation of secondary phases
in stainless steels "$$%, the formation of gamma prime in a gamma matri' in 9i-based superalloys
"$(,$2%, as well as the formation of alpha phase from a beta matri' in titanium alloys "$4%. The
model allows the morphology of the precipitate to be considered as well as specifics associated with
potential nucleant sites. 1or the case of steady state nucleation, the governing e@uation can be
written as "$$%&

( )
( 2
# e'p
( )
r r
X fN G t
= = − − (2)

where X is the volume fraction of the product phase, V
is the volume transformed, V
(T) is the
e@uilibrium volume amount of the phase at temperature T, f is a shape factor, N
is the nucleation
rate, G
is the growth rate and t is time. 1or the case where site saturation occurs, one has "$$%&

( )
( (
# e'p
o r
X fN G t = − − (4)
268 Physical and Numerical Simulation of Materials Processing VII
where N
is the total number of active nucleant sites. The method for calculating N
and G
been described in 3ef. $$.

Microstructure!Pro#erty $elationshi#s. :hether microstructure-property relationship should be
called material models remains debatable. At is nonetheless listed separately here to highlight its
importance, as this is where various structural length scales (dislocations, particles, grains, etc.) are
naturally covered, therefore playing a critical role in successful realisation of multiscale modelling
"$8%. /imulation of heat transfer re@uires the nowledge of thermal conductivity and heat capacity,
and deformation simulation re@uires elastic modulus, ,oissonBs ratio, thermal e'pansion coefficient,
strength and flow stress curves. 9ow that phase transformation inetics gives microstructure at
certain processing treatments, microstructure-property models are needed to calculate the re@uired
material properties, all of which are a function of temperature and)or strain rate.
1or each individual phase in a multi-component system, properties, such as molar volume,
thermal conductivity, GoungBs modulus, and ,oissonBs ratio, are calculated using simple pair-wise
mi'ture models "$;%&

( )
o v v
i i i j ij i j
i i j i v
P x P x x x x
= + Ω −
∑ ∑∑ ∑

where P is the property of the phase, P

is the property of the phase in the pure element, H
is a
binary interaction parameter dependent on the value of v, x
and x
are the mole fractions of elements
i and j in the phase. 5oth P

and H
are temperature dependent and it is possible to include ternary
or higher order effects where appropriate.
0nce the property of each individual phase is defined, finally, the property of the alloy can be
calculated via appropriate mi'ture models "$<,$=%. 9aturally such material properties can be
provided for each phase when needed. *+at,roIs ability to calculate physical and thermophysical
properties has been well documented in previous wor for various metallic systems "(>%, and
thermal conductivity, heat capacity, GoungBs modulus, ,oissonBs ratio, and thermal e'pansion
coefficient can be modelled this way. The calculation of mechanical properties, i.e. strength and
flow stress curve, re@uires models based on strengthening mechanisms. :hile the contribution of
solid solution strengthening follows an approach similar to that of E@. <, the consideration of !all-
,atch grain siFe effect and precipitation strengthening have to be considered differently. ?etails of
the strengthening models can be referred to in 3efs. $$, $(, and $2 and the calculation of flow stress
curve is provided in 3ef. (#.
%ase Study &' Simulation of $esidual Stress in (inear )riction *elding
Jinear friction welding (J1:) is a solid-state Coining techni@ue. At involves the localised heating
caused by the reciprocating action of two surfaces brought into contact at high fre@uency under an
applied load, and offers distinct advantage of producing a consolidated Coint whilst the material
remains below its solidus temperature. 3ecent wor has confirmed that significant residual stress is
present after J1: processing "($,((%, so it is of considerable interest to understand the origin and
magnitude of the residual stress.
9umerical simulation of J1: applications has been studied in recent years using a variety of
CAE pacages "##,(2,(4,(8,(;,(<%. As the heating produced by the shearing and deformation of
the material is significant, the process must be modelled as a fully coupled thermal-mechanical
analysis. +ost of the commercial pacages can deal with such coupling but to obtain all the
material data re@uired to perform such analysis can be @uite difficult. This is because the
availability of such data in literature is often restricted to lower temperatures, and e'trapolation
methods have to be used to estimate high temperature properties, which can lead to significant
uncertainties in the simulation results.
Materials Science Forum Vol. 762 269
:ith *+at,ro, the problem of lacing material data has been largely solved, as demonstrated
in recent wor "##%. The material data calculated using *+at,ro included a tabular flow-stress
input dec for varying strains, strain rates and temperaturesK and tables for thermal conductivity,
thermal e'pansion, specific heat, density and ,oissonBs ratio, all as a function of temperature.
GoungBs modulus and thermal conductivity of the Ti-8Al-2L alloy used in their study are plotted in
1ig. $ as e'ample calculations. The calculated flow stress curves of this alloy are shown in 1ig. (,
together with e'perimental data "(=%, corresponding to various strain rates at =4>MC and various
temperatures at a strain rate >.# s
, respectively.

1ig. $ The calculated Goung modulus (a) and thermal conductivity (b) of alloy Ti-8Al-2L.

1ig. ( Comparison between e'perimental and calculated flow stress curves for a Ti-8Al-2L (EJA)
alloy at (a) =4>NC with various strain rates, and (b) various temperatures with strain rate >.#)s.
Turner et !". "(;% and /chroeder et !". "(<% targeted flash morphology accuracy to provide a
visual verification that their finite element (1E) models were considering the correct deformation
modes and that material data was reasonable. 1ig. 2 illustrates the predicted flash morphology
within the models for (top) low amplitude, high pressure, and (bottom) high amplitude and low
pressure, and compares the modelled predictions to similar e'perimental welds. The nature of the
flash morphology between modelled prediction and e'periment are very similar. The distinct
rippling observed in the $
case suggests that the flow-stress tabular input for Ti-8Al-2L used in
these 1E models has captured the correct flow and behaviour properties of this material, relating to
the deformation mode of the flash as it is e'truded from the weld line.
Turner et !". also described the residual stress formation mechanism within a linear friction
weld in their wor "(;%. ?uring the welding process, the rapid oscillating motion of the one
component causes regions of high stress to be developed, however, as the material continues to
heat, these stresses play a less-important role. The stresses that come to dominate the final residual
270 Physical and Numerical Simulation of Materials Processing VII
stress state will be those produced during the cooling of the part, when a hot layer of material is
slowly air cooled, whilst constrained by colder, stiff material. This produces a central band of
material in tensile stress as illustrated in 1ig. 2. :hilst residual stress formation is an important
output to consider, to date this has only been e'plored through numerical methods once.
3easonable comparisons between e'perimentally measured "($,((% residual stress and the 1E
predictions were observed, these are presented in 1ig. 4. The successful validation of residual stress
predictions provides further evidence that the material database employed in the 1orge models was
a reasonable representation of the material behaviour at a variety of processing conditions.

1ig. 2 E'amples of flash formation during J1:K top& smaller amplitude and high applied load and
associated modellingK bottom& large amplitude and lower applied load and associated modelling.

1ig. 4 A comparison of residual stress predictions (left) vs. measurements (right) for three
Ti-8Al-2L welds at different pressures.

%ase Study +' Prediction of Distortion and $esidual Stresses in Heat!treated (arge $ings

/teel rings distort and develop undesired residual stresses during heat treatments, especially those
with a large outer diameter to wall thicness ratio. /ince distortion is unavoidable, the main focus
is therefore to accurately account for the distortion during design and manufacturing. Any
simulation involving heat treatment must be able to deal with heat transfer, phase transformation
and material deformation in a coupled fashion. Two factors are critical in the accurate prediction of
Materials Science Forum Vol. 762 271
distortion and residual stresses of a ring during @uenching simulations, i.e. accurate material
properties, and heat transfer coefficient (as a function of time and location) between the @uenchant
and ring. :hile the material data can be calculated using the *+at,ro software "2>%, the heat
transfer coefficient data has to be provided elsewhere "2#%. A pilot study had been carried out to
test this methodology and has obtained simulation results in good agreement with e'perimental
observations "#8%.
!eat treatments consist of heating and cooling and it is therefore important to now the
materials properties in a complete thermal cycle. The initial microstructure of the material before
heat treatment is not always nown, in which case, the microstructure can be reasonably assumed to
remain unchanged below its final heat treatment temperature, above which the phase amounts and
constituents are allowed to change to their e@uilibrium values. The linear e'pansion of alloy 2#2>
used in this study during a thermal cycle is shown in 1ig. 8 as an e'ample, where both heating and
cooling rates are set as #>°C)s.

1ig. 8 Jinear e'pansion of alloy 2#2> during a heating and cooling cycle, both at #>,C)s.

1ig. ; /chematic of the ring cross section& the indicated center-line is used in later simulation.
The geometry of the ring is given in 1ig. ;. The inner diameter (A?) and outer diameter (0?)
are ##8(.< and #$=8.= mm, respectively, with a thicness #8(.4 mm. A schematic drawing of its
cross section is also given here for further analysis. 1ollowed the hot rolling and normalising
processes, the ring is hardened through @uenching. /ince no ovality is observed in the normaliFing
process, the @uenching process was simulated considering a ring with no initial residual stresses.
The ring was heated to =>>MC, e'panding its geometry and increasing #2 mm in outer diameter.
272 Physical and Numerical Simulation of Materials Processing VII
The heated ring is considered completely austenitised at =>>MC before @uenching simulation.
1or the fast cooling stage, the heat transfer coefficient was applied to the ring surface as a function
of temperature and position on the surface, following the hypothetical configuration defined in 3ef.
#;. The ma'imum and minimum dimensions at the end of the @uenching simulation were #(>2.$
mm and #$=#.2 mm, respectively, i.e. an ovality of #$.< mm, as shown in 1ig. <. At should be noted
that the blue (dar) geometry has its displacement magnified #> times, and is superimposed on the
reference geometry with no magnification. The distortion is a result of the non-homogeneous
distribution of residual stress along the ring circumference, as clearly shown in 1ig. =.

1ig. < /imulated distortion at the end of @uenching (displacement magnified #>'). The position of
the propeller used in cooling is also schematically shown here.

1ig. = 3esidual stress in the distorted ring after @uenching simulation& (a) top and (b) (? views.
Materials Science Forum Vol. 762 273

1ig. #> Lolume fraction of bainite and martensite on the center-line of the ring cross section.
To gain a deeper understanding of the formation of residual stress, one has to loo at the
microstructure evolution during @uenching. The volume fraction of martensite and bainite along
the centre-line (defined in 1ig. ;) is shown in 1ig. #>. The right side of the ring, i.e. on the far side
of the propeller (slower cooling) achieves #>>O bainite along the centre-line, where the left side,
i.e. on the near side of the propeller (faster cooling) sees the formation of martensite in the region
closer to the outside surface. The martensite formation e'pands this portion of the material,
creating compressive stresses on the outside surface and tensile stresses on the inside surface, and
conse@uently resulting in the ovality distortion shown in 1ig. <.
Dra-backs of E.uation!based Material )lo- (a-s. Among all the material data essential for
processing simulation, a comprehensive set of rheological data is the most difficult one to obtain.
9ot only is it a function of temperature, strain and strain rate, but accurate simulation re@uires it to
be available for each maCor (matri') phase that may appear in the processing (temperature) window.
The fact that most, if not all, metals such as 9i-, Ti-, 1e-, and Al-based alloys undergo a rapid
degradation of mechanical properties at elevated temperatures "2% means any e@uation-based
material flow stress law, such as the *ohnson-Coo "(2%, or the 9orton-!off "2$%, would struggle to
accurately reflect the materialBs flow behaviour at both high-temperature and low-temperature
regimes. The model for the calculation of flow stress curve inside *+at,ro is based on deformation
mechanisms. Therefore it naturally allows the switch of mechanisms to tae place in response to
the regime of temperature, strain and strain rate that it enters "(#%. The modelBs prediction nature
also means such data can be well populated to match the userBs demand, reducing the uncertainty
caused by employing interpolation methods inside CAE pacages.
Pro#erty #er Phase to $e#lace Pro#erty of the Alloy. +etals processing usually consists of
heating and cooling procedures and the materials properties can be different between the two, as
shown in 1ig. 8 for steels. ?ifferent rates of cooling may lead to different transformation products,
and in turn different properties, as demonstrated in 3ef. 2> for steels and 3ef. $4 for titanium alloys.
The current processing simulation usually reads one set of physical and thermophysical data with
temperature dependence, and does not distinguish cooling from heating. At remains to be seen
whether the effect of such practice may be deemed as second order on simulation results. To
remove the uncertainly caused by this, the ultimate solution would be to considere the evolution of
microstructure at deeper levels inside the CAE solver, where the input data re@uired becomes
274 Physical and Numerical Simulation of Materials Processing VII
property per phase, instead of the property of the alloy. As *+at,ro is already capable of producing
property per phase when needed, it is now down to CAE software developers to decide how to
improve their software.
The development of material models has reached a stage where many of the intrinsic property data
essential for processing simulation can be calculated, which otherwise have to be gathered by
means of time-consuming and costly e'perimental testing. The ability of *+at,ro in providing
such data has been gradually recognised by the CAE community, which prompts CAE pacages
such as +A.+A/01T and /A+71ACT to design a standard option of loading material data from
*+at,ro in their latest versions. At now becomes possible to have alloy design incorporated into the
design optimisation loop of product)processing, moving closer to true virtual design, where the
time-consuming physical prototyping is not necessary until sufficient confidence is accumulated.
P. would lie to than ?rs. .. !uang and !. /chafstall of /imufact Engineering .mb! for the
useful discussions during the preparation of this manuscript.

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276 Physical and Numerical Simulation of Materials Processing VII
Physical and Numerical Simulation of Materials Processing VII

Introduction of Materials Modelling into Processing Simulation

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