Structural, electronic and elastic properties of the C14 NbCr2 Laves phase under hydrostatic pressure

Fei Sun, Jianxin Zhang, Shengcheng Mao, Xiaodong Han

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

Using hybrid density functional theory, we investigated the structural, electronic and elastic properties of the C14 NbCr2 Laves phase under different hydrostatic pressures. Our results for the structural properties are consistent with calculated and experimental results. The analysis of the density of states and the charge difference density are used to determine the underlying structural evolution that occurs under applied pressure. Hexagonal NbCr2 is mechanically stable according to the elastic stability criteria and exhibits low ductility according to the B/G ratio. Moreover, the elastic properties, including the elastic constants and elastic moduli are studied in detail.

Original languageEnglish
Pages (from-to)46-49
Number of pages4
JournalSolid State Communications
Volume174
DOIs
Publication statusPublished - 2013
Externally publishedYes

Keywords

  • A. Laves phase
  • D. Elasticity
  • D. Electronic properties
  • E. First-principles calculation

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

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