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Ab initio study of C14 Laves phases in Fe-based systems
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SYSNO ASEP 0387484 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Ab initio study of C14 Laves phases in Fe-based systems Author(s) Pavlů, Jana (UFM-A)
Šob, Mojmír (UFM-A) RID, ORCIDNumber of authors 2 Source Title Journal of Mining and Metallurgy Section B-Metallurgy - ISSN 1450-5339
Roč. 48, č. 3 (2012), s. 395-401Number of pages 7 s. Language eng - English Country RS - Serbia Keywords ab initio calculations ; C14 Laves phases ; Lattice Stability Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects ED1.1.00/02.0068 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Institutional support UFM-A - RVO:68081723 UT WOS 000314056000010 DOI https://doi.org/10.2298/JMMB120704050P Annotation Structural properties and energetics of Fe-based C14 Laves phases at various compositions (i.e. Fe2Fe, Fe2X, X2Fe, X2X, where X stands for Si, Cr, Mo, W, Ta) were investigated. Thermodynamic analysis shows that the Fe2X configurations of Laves phases are more stable than the X2Fe ones. Some of the X2Fe configurations are even unstable with respect to the weighted average of the Laves phases of elemental constituents. Our calculations predict the stability of Fe2Ta. On the other hand, Fe2Mo and Fe2W are slightly unstable (3.19 and 0.68 kJ.mol-1, respectively) and hypothetical structures Fe2Cr and Fe2Si are found unstable as well. Workplace Institute of Physics of Materials Contact Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Year of Publishing 2013
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