Course detail
Modelling of Thermodynamic Stability and Phase Transformations
FSI-9ESM Acad. year: 2025/2026 Both semester
Understanding of thermodynamic stability of individual phases and processes of their mutual transformation is important condition for design of new complex materials with enhanced properties. Theoretical assumptions can be verified with help of advanced computer modelling before experimental preparation of studied materials. Some of computational methods used experimental data from simple systems like in the case of method for modelling of phase diagrams CALPHAD. Modelling can be based also on fundamentals of quantum mechanics (ab initio methods) and the no experimental data are required. In this course students obtain general knowledge about advanced applications of both method mentioned above and adopt practical experience of of their using, which can utilize within in their thesis.
Language of instruction
Czech
Supervisor
Entry knowledge
Basic overview of method for electronic structure calculations and experience with scripting languages (i.e. Python). Advanced knowledge of solid states physic and thermodynamics.
Rules for evaluation and completion of the course
Students will work individually on selected topic related to thermodynamic stability and phase transformations of materials. Current state of problematic, solution and results will be reported in written form and introduced at the exam in form of oral defence.
Lectures supplemented with sample solutions of typical problems. Consultation.
Aims
The Aims of this course is to provided the knowledge about advanced application of material modelling of phase stability and transformation with help of ab initio calculations of electronic structure and the CALPHAD method. The course is focused on practical using of both method.
The course is focused on advancement and practical applications of early obtained knowledge of material modelling with help of ab initio methods and the CALPHAD method. After finishing the course student will be able to use both method for solving of real problems within their field of study in material engineering.
The study programmes with the given course
Programme D-MAT-P: Materials Sciences, Doctoral, recommended course
Programme D-FIN-P: Physical Engineering and Nanotechnology, Doctoral, recommended course
Type of course unit
Lecture
20 hours, optionally
Syllabus
1. Computational thermodynamics, CALPHAD method
2. Phase diagrams, methods for optimalization, Marquard algorithm, estimation of equilibrium
3. Source of thermodynamic data, Models for Gibbs energy
4. Preparation of "assessment", creation of thermodynamic database
5. Ab initio methods for modeling of phase stability
6. Modeling of solid solutions and defects of crystal lattice
7. Calculations of heat of formation, convex hull
8. Calculations of phonon dispersion, harmonic approximation
9. Quasi-harmonic approximation, anharmonic vibrations
10. Calculations of other contributions to free energy
11. Diffusional phase transformation, modeling of diffusion
12. Diffusionless phase transformation, modeling of transformation pahts