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Atomistic simulation on the phase stability, site preference and lattice parameters for LaCo13−xTx(T = Cr, Mn, V, Ti) and LaCo13Hx

Authors
Journal
Computational Materials Science
0927-0256
Publisher
Elsevier
Publication Date
Volume
43
Issue
3
Identifiers
DOI: 10.1016/j.commatsci.2007.12.014
Keywords
  • Rare-Earth Compounds
  • Interatomic Potentials
  • Site Preference
  • Interstitial Intermetallics
  • Computer Simulation
  • Interstitial Elements
Disciplines
  • Engineering

Abstract

Abstract The phase stability, structural parameters, and site preference of LaCo 13− x T x (T = Cr, Mn, V, Ti) and LaCo 13H x are studied by using interatomic potentials based on Chen’s lattice inversion technique. The results show that the ternary elements can decrease the cohesive energy markedly. It is proved that these elements can stabilize LaCo 13− x T x with the NaZn 13 structure. Also, we study the volume variation of LaCo 13H x with different temperature. After introducing H atoms, lattice constants and volumes of the compounds are increased significantly. Moreover, the hydrogen atoms preferentially occupy 24d sites. The calculated results indicate that the inverted pair potentials are valid for studying the structural properties of these kinds of materials and some related hydrides.

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