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Application of ab initio electronic structure calculations for prediction of phase equilibria in superaustenitic steels
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SYSNO ASEP 0044238 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title Application of ab initio electronic structure calculations for prediction of phase equilibria in superaustenitic steels Title Použití výpočtů elektronové struktury ab initio k predikci fázových rovnovah v superaustenitických ocelích Author(s) Vřešťál, J. (CZ)
Kroupa, Aleš (UFM-A) RID, ORCID
Šob, Mojmír (UFM-A) RID, ORCIDSource Title Computational Materials Science. - : Elsevier - ISSN 0927-0256
Roč. 38, č. 11 (2006), s. 298-302Number of pages 5 s. Language eng - English Country US - United States Keywords electronic structure ; Phase diagrams ; Steel Subject RIV BJ - Thermodynamics R&D Projects GA106/03/1354 GA ČR - Czech Science Foundation (CSF) IBS2041105 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z20410507 - UFM-A (2005-2011) Annotation Our recent results of application of ab initio electronic structure calculations in modeling of phase equilibria for binary and ternary transition-metal systems containing complex intermetallic phases (Laves phase, sigma phase) are summarized. Examples of application of total energy differences calculated ab initio for sigma phase in the CALPHAD method for Cr-Mo and Cr-Fe-Mo systems are presented. The description of sigma phase, based on above-mentioned total energy differences for binary systems Cr-Fe, Cr-Ni, Fe-Ni, Fe-Mo, Cr-Mo, Cr-Fe-Ni and Cr-Fe-Mo systems is included into the thermodynamic database for calculation of phase equilibria in steels, developed earlier by some of the authors. Theoretical results obtained by new and older models are compared with new experimental data for superaustenitic (high-nickel-chromium) steels. Workplace Institute of Physics of Materials Contact Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Year of Publishing 2007
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