First-principles studies on structural, mechanical, thermodynamic and electronic properties of Ni-Zr intermetallic compounds

Jinglian Du, Bin Wen, Roderick Melnik, Yoshiyuki Kawazoe

研究成果: Article査読

53 被引用数 (Scopus)

抄録

The structural, mechanical, thermodynamic and electronic properties of binary Ni-Zr intermetallic compounds have been investigated by performing first-principles calculations. The results indicated that the structural parameters of these Ni-Zr intermetallic compounds agree well with the available experimental and other theoretical values. With increasing of Zr-content, the mass density and bulk modulus of these Ni-Zr intermetallic compounds decrease. Besides, Ni5Zr is the most stiffness phase and NiZr2 is the most ductile phase among these binary Ni-Zr intermetallic compounds. The structural stability of these Ni-Zr alloys ascends with Zr-content increasing. Furthermore, all the binary Ni-Zr intermetallic compounds considered in this work are conductive phases, and they are thermodynamically stable.

本文言語English
ページ(範囲)110-119
ページ数10
ジャーナルIntermetallics
54
DOI
出版ステータスPublished - 2014 11

ASJC Scopus subject areas

  • Chemistry(all)
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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