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FSI-WMOAcad. year: 2023/2024
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.
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Computer-assisted exercise