Application of Ab Initio Results in Modeling Phase Diagrams Containing Complex Phases

0376499 - ÚFM 2013 RIV JP eng J - Článek v odborném periodiku
Šob, Mojmír - Kroupa, Aleš - Pavlů, Jana - Vřešťál, J.
Application of Ab Initio Results in Modeling Phase Diagrams Containing Complex Phases.
Journal of Solid Mechanics and Materials Engineering. Roč. 6, č. 1 (2012), s. 39-47. ISSN 1880-9871
Grant CEP: GA ČR(CZ) GAP108/10/1908; GA MŠMT(CZ) OC10008; GA MŠMT LD11024; GA MŠMT(CZ) ED1.1.00/02.0068
Výzkumný záměr: CEZ:AV0Z20410507
Klíčová slova: computer aided analysis * iron and steel * phase transformations
Kód oboru RIV: BJ - Termodynamika

Ab initio electronic structure theory has achieved considerable reliability concerning predictions of physical and chemical properties and phenomena. It provides understanding of matter at the atomic and electronic scale with an unprecedented level of details and accuracy. In the present contribution, the electronic structure theory and state-of-the-art ab initio calculation methods in solid are briefly reviewed and the application of the calculated total energy differences between various phases (lattice stabilities) is illustrated on construction of phase diagrams by the CALPHAD method in systems containing phases with complex structures, as e.g. sigma phase. Particular examples include description of the sigma phase in the Fe-Cr system and prediction of the phase composition of super-austenitic steels. It is shown that the utilization of ab initio results introduces a solid basis of the energetics of systems with complex phases, allows to avoid unreliable estimates and extrapolations of Gibbs energies and brings more physics into CALPHAD metod.
Trvalý link: http://hdl.handle.net/11104/0208880