Professor Jan Vřešťál and His Contributions Towards the Implementing of Ab Initio Data into the CALPHAD Method and Extension of the Phase Diagram Calculations Down to 0 K

• Published in: Journal of phase equilibria and diffusion Vol. 40; no. 1; pp. 3 - 9
• Main Authors: Kroupa, A., Pavlů, J., Šob, M.
• Format: Journal Article
• Language: English
• Published: New York Springer US 15-02-2019; Springer Nature B.V
• Subjects: Approximation; Ceramics; Composites; Computer simulation; Crystallography and Scattering Methods; Energy; Engineering Thermodynamics; Equilibrium; Glass; Heat and Mass Transfer; Intermetallic compounds; Mathematical analysis; Metallic Materials; Natural Materials; Phase diagrams; Phase transitions; Physics; Physics and Astronomy; Software; Ternary systems; Thermodynamics; intermetallics; alloys; phase diagram; CALPHAD approach; computational studies; ab initio methods
• ISSN: 1547-7037; 1863-7345; 1934-7243
• DOI: 10.1007/s11669-018-0704-6

The paper describes the development of implementation of ab initio results into the CALPHAD method and of calculations of phase diagrams down to 0 K, where Prof. Jan Vřešťál is among pioneers paving new ways. His scientific activities contributed considerably to improved versatility and effectivity of the CALPHAD method, which was supported by numerous descriptions of binary and ternary systems accomplished with the help of data having stronger physical grounds and thus bringing more physics into the CALPHAD approach. He also brought the CALPHAD method to Czechoslovak scientific institutions and, due to his merit, numerous younger colleagues learned to apply this very effective approach.