0387484 - ÚFM 2013 RIV RS eng J - Journal Article
Pavlů, Jana - Šob, Mojmír
Ab initio study of C14 Laves phases in Fe-based systems.
Journal of Mining and Metallurgy Section B-Metallurgy. Roč. 48, č. 3 (2012), s. 395-401. ISSN 1450-5339. E-ISSN 2217-7175
R&D Projects: GA MŠMT(CZ) ED1.1.00/02.0068
Institutional support: RVO:68081723
Keywords : ab initio calculations * C14 Laves phases * Lattice Stability
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 1.435, year: 2012

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.
Permanent Link: http://hdl.handle.net/11104/0216607