Institute of Physics of Materials AS CR, v. v. i. > Projects > Complex study of phase diagrams of advanced metallic materials, combining ab initio and semiempirical modelling with experimental methods

Complex study of phase diagrams of advanced metallic materials, combining ab initio and semiempirical modelling with experimental methods

InvestigatorRNDr. Aleš Kroupa, CSc.
Number of ProjectGA14-15576S
AgencyGrantová agentura České republiky
Duration2013-12-31 - 2016-12-30

Anotace
The project utilizes a combined approach to the phase diagram modelling of complex systems important for the development of advanced metallic materials. Modern theoretical approaches (semiempirical CALPHAD method, ab initio calculations) combined with experiments were used. We further extended these theoretical methods in the field of basic research, but we also studied their applicability for efficient development of new materials. We concentrated on the study of selected intermetallic phases (γ-brass, Laves, σ, Z phase) as their presence significantly affects the materials properties. Proper thermodynamic models were created, which were applicable to all systems where those phases exist. The results allowed systematic description of phase stabilities and increased the reliability of the prediction of their behaviour in complex systems, which would not be possible using only one of these methods. The models were also used for the improvement of existing thermodynamic databases used for the calculation of phase diagrams and thermodynamic properties.


2017

Vřešťál J., Pavlů J., Wdowik U., Šob M.: Modelling of phase equilibria in the Hf-V system below room temperature. J. Mining Metall. B 53 (2017) 239-247

Kroupa A., Mazalová M., Richter K.: The reassessment of the Al-V system and new assessment of the Al-Si-V system. CALPHAD 59 (2017) 47-60



2016

Repovský P., Homolová V., Ciripová L., Kroupa A., Zemanová A.: Experimental study and thermodynamic modelling of the B-Fe-Mn ternary system. CALPHAD 55 (2016) 252-259

Pavlů J., Vřešťál J., Šob M.: Ab initio study of energetics and magnetism of sigma phase in Co-Mo and Fe-Mo systems. Model. Simul. Mater. Sci. Eng. 24 (2016) 025006



2015

Kroupa A., Káňa T., Buršík J., Zemanová A., Šob M.: Modelling of phase diagrams of nanoalloys with complex metallic phases: Application to Ni-Sn. Phys. Chem. Chem. Phys. 17 (2015) 28200-28210



2014

Homolová V., Repovský P., Výrostková A., Kroupa A.: Experimental and theoretical determination of phase fraction in the Fe-B-V alloys. J. Phase Equil. Diffus. 35 (2014) 172-177