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Mechanical Engineering Building 339

Contact Information:

Instructor: Leonid Zhigilei

Office: Wilsdorf Hall 303D

Office Hours: 11:00 am to noon Tuesday & open

Telephone: (434) 243 3582

E-mail: lz2n@virginia.edu

Teaching Fellow: Eaman Tahir Abdul Karim

Office: Wilsdorf Hall 303

Office Hours: 2:00 pm to 3:00 pm Monday

3:30 pm to 5:30 pm Thursday

E-mail: eta3b@virginia.edu

Assistance with Illuminate: Michael Redwine

E-mail: mr7va@eservices.virginia.edu

Class web page:

http://www.people.virginia.edu/~lz2n/mse305/

Class e-mail list: 15sp-mse-3050@collab.itc.virginia.edu

MSE 3050, Thermodynamics and Kinetics of Materials, Leonid Zhigilei

Development of computational methods for materials modeling at

multiple length & time-scales

Investigation of non-equilibrium materials processing, properties of

nanostructured materials, mechanisms of phase transformations

laser-materials interactions:

laser melting

laser ablation

nano-structured materials:

nanotube materials

acoustic pulse

MSE 3050,

Thermodynamics

and Kinetics of Materials, Leonid Zhigilei

Group

Web

Site: http://faculty.virginia.edu/CompMat/

Questionnaire

Name:

E-mail:

Major:

Minor (if any):

Are you involved in a research project? If so, what is

the topic? Who is your research adviser?

What is your objective for taking mse3050? What do

you hope to learn from this course?

Have you had any course(s) on thermodynamics?

Have you taken mse2090? Any other MSE courses?

What computer language(s) do you know? Do you

know how to write, compile, and run a code that does

simple calculations and writes data to a file?

MSE 3050, Thermodynamics and Kinetics of Materials, Leonid Zhigilei

Grading:

Homework 25%

Mid-Term tests 30%

The final exam: 45%

Homework will be due at the beginning of class on

the due date. Homework solutions should be neat and

stapled. Late homework is not accepted.

Discussions among students through the class e-mail

list are permitted/encouraged at the conceptual level,

but comparing the results and discussing/copying

solutions is not allowed.

Mid-term tests and the final exam: pledged, closedbook and closed-notes

Textbooks:

Main (optional) text: D. A. Porter and K. E. Easterling,

Phase Transformations in Metals and Alloys, 2nd edition,

Chapman & Hall, London, UK, 1992 (TN690 .P597)

(reserve circulate at Science and Engineering Library).

can be bought at www.crcpress.com or www.amazon.com

or search for a used copy, e.g., at

http://www.isbns.net/author/K_E_Easterling

but, aparently, with many typos and errors

Lecture notes will appear at the class web page

(http://www.people.virginia.edu/~lz2n/mse305) as course

progresses.

Optional textbooks (placed on reserve circulate):

D. R. Gaskell, Introduction to the Thermodynamics of

Materials, 4th Ed., New York: Taylor & Francis, 2003

(TN673 .G33 2003)

MSE 3050, Thermodynamics and Kinetics of Materials, Leonid Zhigilei

Syllabus:

1. Review of classical thermodynamics needed for

understanding of phase diagrams.

2. Application of the thermodynamic concepts to the

analysis of phase equilibria, phase transformations,

and phase diagrams in one-component and multicomponent systems.

3. Basic concepts of kinetic phenomena in materials.

Mechanisms of diffusion in materials, analytical

and numerical methods to describe diffusion.

Kinetics of phase transformations. Effect of

kinetics on microstructure.

thermodynamic driving forces

+

kinetics of mass and heat transfer

=

complex microstructure of real materials

Review of classical thermodynamics

o

o

o

o

Thermodynamic functions of state

Internal energy, heat and work

Types of paths (isobaric, isochoric, isothermal, adiabatic)

Enthalpy, heat capacity, heat of formation, phase

transformations

o Calculation of enthalpy as a function of temperature

o Heats of reactions and the Hesss law

o

o

o

o

Principle of equipartition of energy

Heat capacity of ideal and real gases

Heat capacity of solids: Dulong-Petit, Einstein, Debye models

Heat capacity of metals electronic contribution

o

o

o

o

o

o

Concept of equilibrium

Reversible and irreversible processes

The direction of spontaneous change

Entropy and spontaneous/irreversible processes

Calculation of entropy in isochoric and isobaric processes

Calculation of entropy in reversible and irreversible processes

o

o

o

o

o

Physical meaning of entropy

Microstates and macrostates

Statistical interpretation of entropy and Boltzmann equation

Configurational entropy and thermal entropy

Calculation of the equilibrium vacancy concentration

o

o

o

o

o

Fundamental equations

The Helmholtz Free Energy

The Gibbs Free energy

Changes in composition

Chemical potential

Thermodynamic relations and Maxwell equations

o

o

o

o

o

o

o

One-component systems

Enthalpy and entropy dependence on P and T

Gibbs free energy dependence on P and T

Clapeyron equation

Understanding phase diagrams for one-component systems

Polymorphic phase transitions

Driving force for a phase transition

First order and second-order phase transitions

Introduction to Solution Thermodynamics

Ideal solution: Entropy of formation and Gibbs free energy

Chemical potential of an ideal solution

Regular solutions: Heat of formation of a solution

Activity of a component

Real solutions: interstitial solid solutions, ordered phases,

intermediate phases, compounds

o Equilibrium in heterogeneous systems

o

o

o

o

o

o

o

o

o

o

o

o

o

o

o

o

Binary solutions with unlimited solubility

Relative proportion of phases (tie lines and the lever principle)

Development of microstructure in isomorphous alloys

Binary eutectic systems (limited solid solubility)

Solid state reactions (eutectoid, peritectoid reactions)

Binary systems with intermediate phases/compounds

The iron-carbon system (steel and cast iron)

Gibbs phase rule

Temperature dependence of solubility

Multi-component (ternary) phase diagrams

Kinetics

Basic concepts in kinetics

o Kinetics of phase transformations

o Activation free energy barrier

o Arrhenius rate equation

Diffusion in solids - phenomenological description

o

o

o

o

Flux, steady-state diffusion, Ficks first law

Diffusion coefficient, Einstein relation

Nonsteady-state diffusion, Ficks second law

Thermodynamics of diffusion

o

o

o

o

o

Diffusion in ideal and real solutions

Thermodynamic factor

Diffusion against the concentration gradient

Spinodal decomposition

o Numerical integration

o Analytical solution

o Applications

Chemical homogenization

Carburization of steel

MSE 3050, Thermodynamics and Kinetics of Materials, Leonid Zhigilei

o

o

o

o

Substitutional diffusion

Interstitial diffusion

Temperature dependence

High diffusivity paths (grain boundaries, surfaces,

dislocations)

o

o

o

o

o

o

o

o

o

o

Driving force for phase transformation

Homogeneous nucleation

Critical radius, nucleation rate

Heterogeneous nucleation

Nucleation in melting and boiling

Growth mechanisms

Rate of phase transformations

Solidification and growth morphologies

Kinetics of solid-state transformations

Definitions: Components and Phases

Component - chemically recognizable species (Fe and C in

carbon steel, H2O and Sucrose in sugar solution in water). A

binary alloy contains two components, a ternary alloy - three, etc.

Materials consist of phases or mixtures of phases. A phase is a

portion of a system that has uniform properties and composition.

The phase may or may not be in an equilibrium state.

Two distinct phases in a system have distinct chemical or

physical characteristics (e.g. liquid water and ice) and are

separated from each other by definite phase boundaries. A

phase may contain one or more components.

A single-phase system is called homogeneous, systems with two

or more phases are mixtures or heterogeneous systems.

Equilibrium the state in which the system parameters no

longer evolve (there are no fluxes of matter or energy, small

disturbances decay, ).

The phases that are not in equilibrium can undergo a

spontaneous phase transformation to an equilibrium phase or

mixture of phases.

Thermodynamics of phase stability and phase transitions

Thermodynamics can be used to predict weather the system is

in equilibrium and to analyze the phase stability and phase

transformations.

Questions thermodynamics can answer: Is a particular process

possible? Is a spontaneous evolution in a particular direction

possible? What is the final/equilibrium state of the system?

Equilibrium is the state that is achieved given sufficient time.

But the time to achieve equilibrium may be very long (the

kinetics can be slow) and a state along the path to the equilibrium

may appear to be stable. This is called a metastable state.

In thermodynamics, the equilibrium is described as a state of a

system that corresponds to the minimum of thermodynamic

function called the free energy. Thermodynamics tells us that:

equilibrium is the one with

minimum free energy.

A system at a metastable state is

trapped in a local minimum of free

energy that is not the global one.

Free Energy

direction of any spontaneous change is toward a lower Gibbs

free energy.

equilibrium

metastable

Arrangement of atoms

Phase diagrams

A phase diagram is a graphical representation of all the

equilibrium phases as a function of temperature, pressure, and

composition.

Phase diagrams can be predicted (calculated) through

analysis of free energies of phase and their mixtures. They can

be used to describe gas - liquid - solid transitions, polymorphic

solid-to-solid transitions, stable phases in alloys of different

composition, etc.

Pressure-temperature phase diagram for H2O:

Phase diagrams do not predict all the possible structures

Pressure-temperature phase diagram for carbon:

diagram but where are fullerenes and nanotubes?

MSE 3050, Thermodynamics and Kinetics of Materials, Leonid Zhigilei

Example of a binary phase diagram: steel

ironiron carbide (FeFe3C)

-Fe

L

L

+

C (graphite)

-Fe + L

-Fe

-Fe + Fe3C

-Fe + Fe3C

Fe

Fe3C

In their simplest form, steels are alloys of Iron (Fe) and Carbon

(C). The Fe-C phase diagram is a fairly complex one, here we

are only looking at the steel part of the diagram, up to ~7 wt.%

Carbon.

MSE 3050, Thermodynamics and Kinetics of Materials, Leonid Zhigilei

Another example: phase diagram for chocolate and vanilla

Example of ternary phase diagram:

oil water surfactant system

between immiscible fluids (such as oil and water). A large

number of structurally different phases can be formed, such as

droplet, rod-like, and bicontinuous microemulsions, along with

hexagonal, lamellar, and cubic liquid crystalline phases. Ternary

phase diagram shows compositional ranges for different phases.

MSE 3050, Thermodynamics and Kinetics of Materials, Leonid Zhigilei

Crossing a boundary on a phase diagram does not result in

an immediate phase transformation

phase transforms to the equilibrium one kinetics

Kinetics

Thermodynamics can be used to predict the equilibrium phases

for different conditions as well as the phase transformations that

can occur.

When or how fast does a phase transformation occur? is not a

right question for classical thermodynamics.

Thermodynamics tells us what should happen - not how fast it

will happen . How fast? is the question addressed by kinetics.

Most kinetic phenomena in materials involve diffusion.

Therefore we will consider mechanisms of diffusion in materials

before discussing kinetics of the nucleation and growth of a new

phase.

Energy

rate = 1 ~ exp E m

k

T

B

Atom

Em Vacancy

Distance

Analysis of both the equilibrium phase diagrams and the kinetics

of phase transformations will help us to understand and predict

complex microstructures like the one shown below

http://www2.umist.ac.uk/material/research/intmic/

The matrix is a fine mixture of BCC Fe and Fe3C compound.

Formation of eutectic layered microstructure in the lead-tin

system during solidification at the eutectic composition.

Compositions of and phases are very different

solidification involves redistribution of Pb and Sn atoms by

atomic diffusion.

In the micrograph, the dark layers are lead-reach phase, the light

layers are the tin-reach phase.

thermodynamics and can be determined from the phase

diagram, the size and arrangement of the layers in the

microstructure is defined by the kinetics of solidification.

MSE 3050, Thermodynamics and Kinetics of Materials, Leonid Zhigilei

Baroque-style organ reconstructed in

rgryte Nya Kyrka, Gothenburg, Sweden

MRS Bulletin

Vol 32, March

2007, 249-255

connections between the evolution of the brass production

methods and changes in composition of brass pipes used in

historical organs.

MSE 3050, Thermodynamics and Kinetics of Materials, Leonid Zhigilei

Gubbins et al., Nature 473, 361, 2011

MSE 3050, Thermodynamics and Kinetics of Materials, Leonid Zhigilei

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