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

研究成果: Article査読

8 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)2563-2575
ページ数13
ジャーナルPhilosophical Magazine
93
19
DOI
出版ステータスPublished - 2013 7月 1
外部発表はい

ASJC Scopus subject areas

  • 凝縮系物理学

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