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

InvestigatorRNDr. Aleš Kroupa, CSc.
Number of Project22-22187S
Internal Project Number322020
AgencyGrantová agentura České republiky
Duration2022-01-01 - 2025-12-31

Anotace
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.

2024

Friák M., Zobač O., Chlup Z., Fikar O., Papež P., Zelený M., Kroupa A.: Materials properties of defect-stabilized off-stoichiometric tau-phase Al2Ge2Mg. Intermetallics 169 (2024) 108294

Huang J., Liu S., Friák M., Qiu C., Shang S., Liu Z., Du Y.: Theory-guided materials design of multiphase alloys with superior stiffness at finite temperatures. Acta Mater. 269 (2024) 119796

Huang J., Liu S., Friák M., Liu Y., Du Y.: Experimental and theoretical investigation on refining mechanism of Mg2Si by Y addition in the Mg-Al-Si alloys. J. Alloys Comp. 1002 (2024) 175432

Huang J., Liu S., Friák M., Du Y.: First-principles investigation on adsorption poisoning and heterogeneous nucleation mechanisms in Ca modified primary Mg2Si phase. Materials Today Communications 39 (2024) 108770


2023

Zobač O., Karpíšková L., Kroupa A.: Experimental study of the ternary phase diagram Al-Ge-Mg. J. Phase Equil. Diffus. 44 (2023) 127-136