Institute of Physics of Materials AS CR, v. v. i. > Projects > The theoretical and experimental study of the Al-Ge-Mg-Sn systems, application of novel 3rd generation data in CALPHAD-type thermodynamic modelling
The theoretical and experimental study of the Al-Ge-Mg-Sn systems, application of novel 3rd generation data in CALPHAD-type thermodynamic modelling
|RNDr. Aleš Kroupa, CSc.
|Number of Project
|Internal Project Number
|Grantová agentura České republiky
|2022-01-01 - 2025-12-31
|The aim of the project is to understand thermodynamics and phase equilibria in the Al-Ge-Mg-Sn system using state-of-the-art methods for theoretical modeling, combining the semiempirical CALPHAD method, ab initio calculations and Monte Carlo simulations. Theoretical results will be verified by targeted experiments. In the case of the CALPHAD method, a new approach will be used for selected systems, based on physically based models to describe the temperature dependence of the Gibbs energy of pure elements and intermetallic phases. They use the Einstein model for solid phases and the two-state model for the liquid phase. The thermodynamic description of intermetallic phases will be based on Cp values measured experimentally and thermodynamic functions calculated by ab initio method and from phonon spectra.