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

Jinglian Du, Bin Wen, Roderick Melnik, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

53 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)110-119
Number of pages10
JournalIntermetallics
Volume54
DOIs
Publication statusPublished - 2014 Nov

Keywords

  • A. Intermetallics
  • B. Elastic properties
  • E. Ab-initio calculations
  • E. Phase stability, prediction
  • E. Physical properties

ASJC Scopus subject areas

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

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