Course detail

Materials Modelling I

FSI-WMOAcad. year: 2016/2017

Computer modeling of materials is modern tool for study of microstructure and properties of materials and their mutual relationships. Firs part of the course will be dedicated to so called first-principle or ab initio calculations, which are based on basic postulates of quantum mechanics and do not need any experimental input data. Main attention will be focused on different approaches in these methods, their practical applications and also their limits.
In second part of the course attention will be focused on description of semi-empirical method for modeling of thermodynamic functions, calculations of phase diagrams of complex systems and work with them in scientific and engineering applications. Main attention will be dedicated to the CALPHAD method, which is in present times ready for use in industry applications for development of new materials.

Language of instruction

Czech

Number of ECTS credits

4

Mode of study

Not applicable.

Guarantor

doc. Ing. Vít Jan, Ph.D.

Department

Institute of Materials Science and Engineering (ÚMVI)

Learning outcomes of the course unit

Students receive general knowledge about ab inito methods and methods for thermodynamic modeling, which have using for material engineering. They should be able to judge outputs of these methods and also they should be able to carry out own simple simulations.

Prerequisites

Good knowledge of graduate courses in mathematics, physics and chemistry, as well as the following subjects of the specialization: Fundamentals of chemical thermodynamics and kinetics, Materials physics,

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 using of programs for electronic structure calculations and thermodynamic modeling.

Assesment methods and criteria linked to learning outcomes

The course-unit credit is awarded on condition of meeting the following requirements: participation in all exercises, elaborating protocols according the teacher’s instructions.
Examination: Examination is oral. The student explains the theoretical item and describes the way of solving the examples, including basics used of methods and relationships.

Course curriculum

Not applicable.

Work placements

Not applicable.

Aims

Familiarize students with basics of ab initio computational techniques of electronic structure and their applications in material modeling. In addition, students will be familiar with the currently used methods of calculations of equilibrium diagrams, including any relevant software and available database of the relevant thermodynamic data.

Specification of controlled education, way of implementation and compensation for absences

The exercises are compulsory and the absence from these exercises must be properly excused. In case of absence the student is required to elaborate a protocol in order to prove that he/she understands the topic.

Recommended optional programme components

Not applicable.

Prerequisites and corequisites

Not applicable.

Basic literature

C. Kittel: Úvod do fyziky pevných látek, Academia, Praha, 1985. (CS)
Ellad B. Tadmor, Ronald E. Miller: Modeling materials : continuum, atomistic, and multiscale techniques, Cambridge University Press, Cambridge, 2014. (EN)
H.L. Lukas, S.G. Freis, Bo Sundman: Computational Thermodynamics (The Calphad Method). Cambridge Univ. Press, 2007 (EN)
R. P. Martin: Electronic Structure: Basic theory and practical methods, Cambridge University Press, Cambridge, 2004. (EN) (EN)

Recommended reading

Not applicable.

Classification of course in study plans

  • Programme M2A-P Master's

    branch M-MTI , 1 year of study, summer semester, compulsory

Type of course unit

 

Lecture

26 hod., optionally

Teacher / Lecturer

Ing. Martin Zelený, Ph.D.
RNDr. Aleš Kroupa, CSc.

Syllabus

1. Introduction to computer material modeling
2. Basics of quantum mechanics, calculation of energy-levels of atomic orbitals
3. Theory of chemical bonding, Hartree-Focka and LCAO molecular orbital method
4. Basics of solid state physics, crystal structures, band structures, Tight binding method
5. Density functional theory
6. Practical applications - elastic constant, elastic vibration of lattice, phonons
7. Practical applications - diffusion coefficients, transition state theory, surfaces
8. Introduction for thermodynamics, computational thermodynamics, history of CALPHAD method, basics and applications
9. Phase diagrams, methods for optimalization, Marquard algorithm, estimation of equilibrium
10. Source of thermodynamic data
11. Models for Gibbs energy
12. Models for additional Gibbs energy
13. Preparation of "assessment", creation of thermodynamic database

Computer-assisted exercise

26 hod., compulsory

Teacher / Lecturer

RNDr. Aleš Kroupa, CSc.
Ing. Martin Zelený, Ph.D.

Syllabus

1. Supercomputers, basics of Linux, basics of programming
2. Examples of calculations in quantum mechanics
3. Introductions of softwares for electronic structure calculations
4. Basic calculations of molecules and crystals - equilibrium parameters, band structure
5. Estimation of ground state, transformation paths
6. Calculation of elastic constants
7. Calculation of diffusion coefficient and STM image
8. Introduction of software for thermodynamic modeling, basic examples
9. Creation of macros for calculation of phase diagram with ThermoCalc program
10. Advanced macros for calculations of phase diagrams
11. Usual problems in calculations of phase diagrams
12. Thermodynamic „assessment“ - creation of thermodynamic descriptions of simple system, using of experimental and phase data
13. Work with thermodynamic database