Course detail
Modelling of Thermodynamic Stability and Phase Transformations
FSI-9ESMAcad. year: 2024/2025
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
Mode of study
Guarantor
Entry knowledge
Rules for evaluation and completion of the course
Lectures supplemented with sample solutions of typical problems. Consultation.
Aims
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.
Study aids
Prerequisites and corequisites
Basic literature
G. Grimvall, Thermophysical Properties of Materials. Elsevier North-Holland, Amsterdam 1999 (EN)
H.L. Lukas, S.G. Fries, B. Sundman, Computational Thermodynamics: The CALPHAD Method. Cambridge University Press, Cambridge 2007 (EN)
M. Hillert: Phase Equilibria, Phase Diagrams and Phase Transformations. Cambridge University Press 2007. (EN)
Qing Jiang, Zi Wen: Thermodynamics of Materials. Springer 2011 (EN)
Zi-Kui Liu, Yi Wang: Computational Thermodynamics of Materials. Cambridge 2016. (EN)
Recommended reading
Classification of course in study plans
- Programme D-FIN-P Doctoral 1 year of study, winter semester, recommended course
- Programme D-MAT-P Doctoral 1 year of study, winter semester, recommended course
- Programme D-FIN-K Doctoral 1 year of study, winter semester, recommended course
- Programme D-MAT-K Doctoral 1 year of study, winter semester, recommended course
Type of course unit
Lecture
Teacher / Lecturer
Syllabus
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