First-principles studies of the structural and electronic properties of the C14 Laves phase XCr 2 (X = Ti, Zr, Nb, Hf and Ta)

Fei Sun, Jianxin Zhang, Shengcheng Mao, Xiaodong Han

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

The optimized structures, electronic properties and bonding characteristics of the hexagonal C14 Laves phase XCr2 (X = Ti, Zr, Nb, Hf and Ta) have been investigated using first-principles calculations. Our results reveal that the equilibrium formation enthalpies are not depends entirely on the atomic numbers. The total and the partial density of states and valence charge densities of Laves phases are also calculated and applied to reveal the nature of the bonding character in consideration of the different atomic numbers.

Original languageEnglish
Pages (from-to)2563-2575
Number of pages13
JournalPhilosophical Magazine
Volume93
Issue number19
DOIs
Publication statusPublished - 2013 Jul 1
Externally publishedYes

Keywords

  • Laves phase
  • electronic density of states
  • electronic structure
  • first-principles calculations

ASJC Scopus subject areas

  • Condensed Matter Physics

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