Course detail
Modelling of Phase Transformations
FSI-WFTAcad. year: 2013/2014
Principles of modeling of phase equilibria using the CALPHAD method, which uses integral condition of phase equilibrium and describe the various phases used sublattices model for calculations of phase equilibrium Among other things, that method also uses software programs ThermoCalc with the potential students will be introduced, including familiarization with available thermodynamic databases.
In the second part of the course deals with contemporary methods of atomic and mesoscopic simulations in materials science - links in materials, Lennard-Jones potential, Embedded Atom Method, Ising model (anti-) of ferromagnetic material.
Language of instruction
Czech
Number of ECTS credits
5
Mode of study
Not applicable.
Guarantor
Learning outcomes of the course unit
The course will enable students orientate themselves in current methods of modeling material properties and could serve some students, what would the motivation for a deeper study of material science.
Prerequisites
Good knowledge of graduate courses in mathematics and physics, as well as the following subjects of the specialization: Fundamentals of chemical thermodynamics and kinetics, Materials physics, Dislocations and Plastic deformation
Co-requisites
Not applicable.
Planned learning activities and teaching methods
The course is taught through lectures explaining the basic principles and theory of the discipline. Exercises are focused on practical topics presented in lectures.
Assesment methods and criteria linked to learning outcomes
Condition for awarding the course unit credit: Having done all the assigned topics in exercises and prepared the respective written individual tasks.
Course curriculum
Lectures
1. Introduction, Basics thermodynamics (repetition, overview)
2. Equilibrium calculations, Phase diagrams
3. Sources of thermodynamic data
4. Models for the Gibbs energy
5. Models for the excess Gibbs energy
6. Assessment methodology
7. Introduction, selected chapters from classical mechanics
8. Linkages in materials
9. Embeded Atom Method
10. Ising model of (anti-) ferromagnetic material
11. Overview of advanced methods of computer studies of materials
12. Overview of advanced methods of computer studies of materials
Tutorials
1. Supplement the necessary mathematical apparatus (part 1)
2. Supplement the necessary mathematical apparatus (part 2
3. Crystallography (crystal symmetry, sublattices models)
4. Sources of thermodynamic data (thermal analysis, EDS, VDS, X-ray. diffraction and neutron diffraction, examples of use)
5. Software ThermoCalc (possibilities, demonstration of use)
6. Calculation of simple binary equilibrium diagrams
7. Creation of thermodynamic databases, examples of available databases
8. Calculation of elastic constants for materials with cubic symmetry
9. Simulation of crystallization of inert gas in the 2D, visualization of microstructures
10. Simulation of tensile / compressive tests nanofibers
11. Examples of advanced simulations
12. Consultation, students course evaluation
1. Introduction, Basics thermodynamics (repetition, overview)
2. Equilibrium calculations, Phase diagrams
3. Sources of thermodynamic data
4. Models for the Gibbs energy
5. Models for the excess Gibbs energy
6. Assessment methodology
7. Introduction, selected chapters from classical mechanics
8. Linkages in materials
9. Embeded Atom Method
10. Ising model of (anti-) ferromagnetic material
11. Overview of advanced methods of computer studies of materials
12. Overview of advanced methods of computer studies of materials
Tutorials
1. Supplement the necessary mathematical apparatus (part 1)
2. Supplement the necessary mathematical apparatus (part 2
3. Crystallography (crystal symmetry, sublattices models)
4. Sources of thermodynamic data (thermal analysis, EDS, VDS, X-ray. diffraction and neutron diffraction, examples of use)
5. Software ThermoCalc (possibilities, demonstration of use)
6. Calculation of simple binary equilibrium diagrams
7. Creation of thermodynamic databases, examples of available databases
8. Calculation of elastic constants for materials with cubic symmetry
9. Simulation of crystallization of inert gas in the 2D, visualization of microstructures
10. Simulation of tensile / compressive tests nanofibers
11. Examples of advanced simulations
12. Consultation, students course evaluation
Work placements
Not applicable.
Aims
Familiarize students with the currently used methods of calculations of equilibrium diagrams, including any relevant software and available database of the relevant thermodynamic data.
In addition, students will be familiar with the simulation of material properties based on physical models of interatomic forces and molecular dynamics with an emphasis on the available simulation "packages".
In addition, students will be familiar with the simulation of material properties based on physical models of interatomic forces and molecular dynamics with an emphasis on the available simulation "packages".
Specification of controlled education, way of implementation and compensation for absences
Compulsory attendance at exercises, preparing written reading a paper on an assigned topics. Absence from exercises is resolved individually.
Recommended optional programme components
Not applicable.
Prerequisites and corequisites
Not applicable.
Basic literature
1. H.L. Lukas, S.G. Freis, Bo Sundman: Computational Thermodynamics (The Calphad Method). Cambridge Univ. Press, 2007
2. C. Kittel: Introduction to Solid State. Physics, John Wiley&Sons, 1996
3. M.P.Allen, D.J.Tildesley: Computer Simulation of Liquids, Clarendon Press, 1987
4. M.Finnis: Interatomic Forces in Condensed Matter, Oxford University Press, 2003
2. C. Kittel: Introduction to Solid State. Physics, John Wiley&Sons, 1996
3. M.P.Allen, D.J.Tildesley: Computer Simulation of Liquids, Clarendon Press, 1987
4. M.Finnis: Interatomic Forces in Condensed Matter, Oxford University Press, 2003
Recommended reading
1. N. Saunders, A.P. Miodownik: CALPHAD (Calculation of Phase Diagrams): A Comprehensive Guide. Pergamon Press, 1998
2. D. Frenkel, B.Smith: Understanding Molecular Simulation, Academic Press, 2002
2. D. Frenkel, B.Smith: Understanding Molecular Simulation, Academic Press, 2002
Classification of course in study plans
Type of course unit
Lecture
39 hod., optionally
Teacher / Lecturer
Syllabus
Lectures
1. Introduction, Basics thermodynamics (repetition, overview)
2. Equilibrium calculations, Phase diagrams
3. Sources of thermodynamic data
4. Models for the Gibbs energy
5. Models for the excess Gibbs energy
6. Assessment methodology
7. Introduction, selected chapters from classical mechanics
8. Linkages in materials
9. Embeded Atom Method
10. Ising model of (anti-) ferromagnetic material
11. Overview of advanced methods of computer studies of materials
12. Overview of advanced methods of computer studies of materials
Tutortials
1. Supplement the necessary mathematical apparatus (part 1)
2. Supplement the necessary mathematical apparatus (part 2
3. Crystallography (crystal symmetry, sublattices models)
4. Sources of thermodynamic data (thermal analysis, EDS, VDS, X-ray. diffraction and neutron diffraction, examples of use)
5. Software ThermoCalc (possibilities, demonstration of use)
6. Calculation of simple binary equilibrium diagrams
7. Creation of thermodynamic databases, examples of available databases
8. Calculation of elastic constants for materials with cubic symmetry
9. Simulation of crystallization of inert gas in the 2D, visualization of microstructures
10. Simulation of tensile / compressive tests nanofibers
11. Examples of advanced simulations
12. Consultation, students course evaluation
1. Introduction, Basics thermodynamics (repetition, overview)
2. Equilibrium calculations, Phase diagrams
3. Sources of thermodynamic data
4. Models for the Gibbs energy
5. Models for the excess Gibbs energy
6. Assessment methodology
7. Introduction, selected chapters from classical mechanics
8. Linkages in materials
9. Embeded Atom Method
10. Ising model of (anti-) ferromagnetic material
11. Overview of advanced methods of computer studies of materials
12. Overview of advanced methods of computer studies of materials
Tutortials
1. Supplement the necessary mathematical apparatus (part 1)
2. Supplement the necessary mathematical apparatus (part 2
3. Crystallography (crystal symmetry, sublattices models)
4. Sources of thermodynamic data (thermal analysis, EDS, VDS, X-ray. diffraction and neutron diffraction, examples of use)
5. Software ThermoCalc (possibilities, demonstration of use)
6. Calculation of simple binary equilibrium diagrams
7. Creation of thermodynamic databases, examples of available databases
8. Calculation of elastic constants for materials with cubic symmetry
9. Simulation of crystallization of inert gas in the 2D, visualization of microstructures
10. Simulation of tensile / compressive tests nanofibers
11. Examples of advanced simulations
12. Consultation, students course evaluation
Computer-assisted exercise
26 hod., compulsory
Teacher / Lecturer
Syllabus
1) The definition and examples of models.
2) The transformation of one type of model (A) to another type of model (B).
3) The examples of the dimension analyze method – using in model constructions.
4) The models for mechanical properties of metals.
5) The examples of estimating of dimension-less numbers (criteria) from physical models.
6) The examples of estimating of dimension-less numbers (criteria) from mathematical models.
7) The examples of the theory of similarity to the describing of nucleation processes.
8) The examples of the estimating and applications of thermodynamic interaction coefficients.
9) The temperature effect on thermodynamic activity. The Arrhenius´s number – its significance.
10) The equilibrium constants of the physical and chemical reactions – examples.
11) Guldberg-Waage´s law and its using in models - examples.
12) Nernst´s partition law and the possibility using of this law in models.
13) The problems of interrelation between transport processes – viscosity, thermal conductivity, thermal diffusivity, temperature and pressure effect (examples).
14) The calculation of carbon redistribution in welded steel by means of special original software SVARY (WELDS).
15) The calculation of iron, carbon and additional elements in graphite cells by means of special original software U-GRAFIT (U-GRAPHITE).
2) The transformation of one type of model (A) to another type of model (B).
3) The examples of the dimension analyze method – using in model constructions.
4) The models for mechanical properties of metals.
5) The examples of estimating of dimension-less numbers (criteria) from physical models.
6) The examples of estimating of dimension-less numbers (criteria) from mathematical models.
7) The examples of the theory of similarity to the describing of nucleation processes.
8) The examples of the estimating and applications of thermodynamic interaction coefficients.
9) The temperature effect on thermodynamic activity. The Arrhenius´s number – its significance.
10) The equilibrium constants of the physical and chemical reactions – examples.
11) Guldberg-Waage´s law and its using in models - examples.
12) Nernst´s partition law and the possibility using of this law in models.
13) The problems of interrelation between transport processes – viscosity, thermal conductivity, thermal diffusivity, temperature and pressure effect (examples).
14) The calculation of carbon redistribution in welded steel by means of special original software SVARY (WELDS).
15) The calculation of iron, carbon and additional elements in graphite cells by means of special original software U-GRAFIT (U-GRAPHITE).