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Application of Ab Initio Electronic Structure Calculations in Construction of Phase Diagrams of Metallic Systems with Complex Phases
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SYSNO ASEP 0331522 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title Application of Ab Initio Electronic Structure Calculations in Construction of Phase Diagrams of Metallic Systems with Complex Phases Title Použití výpočtů elektronové struktury ab initio při konstrukci fázových diagramů kovových soustav s komplexními fázemi Author(s) Šob, Mojmír (UFM-A) RID, ORCID
Kroupa, Aleš (UFM-A) RID, ORCID
Pavlů, Jana (UFM-A)
Vřešťál, Jan (UFM-A)Number of authors 4 Source Title Solid State Phenomena - ISSN 1012-0394
Roč. 150, č. 1 (2009), s. 1-28Number of pages 28 s. Language eng - English Country CH - Switzerland Keywords Ab initio calculations ; CALPHAD method ; Laves phases ; sigma phase ; ternary systems ; super-austenitic steels Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects OC 147 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) GA106/07/1078 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z20410507 - UFM-A (2005-2011) Annotation The electronic structure theory and state-of-the-art ab initio calculation methods in solids are briefly reviewed and the application of 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, e.g. Laves phases or sigma phase. Workplace Institute of Physics of Materials Contact Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Year of Publishing 2010
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