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Re-Modelling of Laves Phases in the Cr-Nb and Cr-Ta Systems Using First-Principles Results
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SYSNO ASEP 0325891 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Re-Modelling of Laves Phases in the Cr-Nb and Cr-Ta Systems Using First-Principles Results Title Nové modelování Lavesových fází v systémech Cr-Nb a Cr-Ta s využitím výsledků z prvních principů Author(s) Pavlů, Jana (UFM-A)
Vřešťál, Jan (UFM-A)
Šob, Mojmír (UFM-A) RID, ORCIDNumber of authors 3 Source Title Calphad - Computer Coupling of Phase Diagrams and Thermochemistry. - : Elsevier - ISSN 0364-5916
Roč. 33, č. 1 (2009), s. 179-186Number of pages 8 s. Language eng - English Country GB - United Kingdom Keywords ab initio calculations ; Laves phases ; phase diagrams Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects GA106/07/1078 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z20410507 - UFM-A (2005-2011) UT WOS 000265006900023 DOI 10.1016/j.calphad.2008.04.006 Annotation Total energies of Laves phases Cr2X, CrX2, CrCr2 and XX2 (X=Nb,Ta) in all three structural forms C14, C15 and C36 have been calculated ab initio by pseudopotential VASP code with a complete relaxation of structural parameters. The calculated values were used in a two sublattice model for re modelling of Gibbs energies of Laves phases and subsequently for calculation of phase diagrams of Cr Nb and Cr Ta systems by CALPHAD method. It turns out that application of ab initio calculated values of total energy of hypothetical “end members” in a two sublattice model substantially simplifies the modelling and lowers the number of necessary parameters. Comparison of phase diagrams obtained by a model using first principles results with previous empirical approach as well as relative stability of Cr2X polytypes is presented. Workplace Institute of Physics of Materials Contact Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Year of Publishing 2010
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