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

Fei Sun, Jianxin Zhang, Shengcheng Mao, Xiaodong Han

研究成果: Article査読

5 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)46-49
ページ数4
ジャーナルSolid State Communications
174
DOI
出版ステータスPublished - 2013 10 21
外部発表はい

ASJC Scopus subject areas

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

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