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  • 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.
  • 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. (en)
Title
  • Ab initio study of C14 Laves phases in Fe-based systems
  • Ab initio study of C14 Laves phases in Fe-based systems (en)
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  • Ab initio study of C14 Laves phases in Fe-based systems
  • Ab initio study of C14 Laves phases in Fe-based systems (en)
skos:notation
  • RIV/68081723:_____/12:00387484!RIV13-AV0-68081723
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  • I, P(ED1.1.00/02.0068), P(GAP108/10/1908)
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  • 3
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  • 120748
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  • RIV/68081723:_____/12:00387484
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  • ab initio calculations; C14 Laves phases; Lattice Stability (en)
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  • RS - Srbská republika
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  • [92BA1E5545F6]
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  • Journal of Mining and Metallurgy Section B-Metallurgy
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  • 48
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  • Šob, Mojmír
  • Pavlů, Jana
http://linked.open...ain/vavai/riv/wos
  • 000314056000010
issn
  • 1450-5339
number of pages
http://bibframe.org/vocab/doi
  • 10.2298/JMMB120704050P
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