Course detail

Materials Modelling I

FSI-WMOAcad. year: 2017/2018

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.

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.


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,


Not applicable.

Recommended optional programme components

Not applicable.

Recommended or required reading

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)

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.

Language of instruction


Work placements

Not applicable.


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.

Classification of course in study plans

  • Programme M2A-P Master's

    branch M-MTI , 1. year of study, summer semester, 4 credits, compulsory

Type of course unit



26 hours, optionally

Teacher / Lecturer


1. Introduction to computer material modelling
2. Basics of quantum mechanics, energy-levels of atomic orbitals, Hartree-Fock method
3. Chemical bonding in molecules, LCAO method and pair potentials
4. Chemical bonding in solids, plane waves, band structure, Tight binding method
5. Density functional theory
6. Practical applications of DFT - perturbation theory, elastic constant, phonons
7. Practical applications of DFT - phase stability, solid solutions
8. Practical applications of DFT - TD-DFT, spectroscopy
9. Introduction for thermodynamics, computational thermodynamics, history of CALPHAD method, basics and applications
10. Phase diagrams, methods for optimalization, Marquard algorithm, estimation of equilibrium
11. Source of thermodynamic data, Models for Gibbs energy
12. Preparation of "assessment", creation of thermodynamic database
13. Evaluation and comparison methods for material modelling

Computer-assisted exercise

26 hours, compulsory

Teacher / Lecturer


1. Supercomputers, basics of Linux,
2. Basics of programming in Python, examples of calculations in quantum mechanics
3. Software for electronic structure calculations, calculation of bi-atomic molecule
4. Tests of convergence for calculations in solids
5. Estimation of ground state and equilibrium lattice parameters
6. Calculation of elastic constants
7. Calculation of heat of formation for alloys
8. Phase stability of alloys
9. Introduction of software for thermodynamic modeling, basic examples
10. Creation of macros for calculation of phase diagram with ThermoCalc program
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. Concluding evaluation of obtained results