Phase stability, elastic and electronic properties of Cu-Zr binary system intermetallic compounds: A first-principles study

Jinglian Du, Bin Wen, Roderick Melnik, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

53 Citations (Scopus)

Abstract

First-principle calculations have been performed to investigate the structural, mechanical, thermodynamic and electronic properties of eight binary Cu-Zr intermetallic compounds. The results indicated that with increasing Zr concentration, the mass density decreases monotonously. All Cu-Zr intermetallic compounds considered here are mechanically stable structures, and they are ductile materials. Among the eight binary Cu-Zr intermetallic compounds, CuZr is the most ductile phase. Furthermore, the heats of formation of the Cu-Zr intermetallic compounds are negative. Furthermore, CuZr2 is a semiconductor with indirect band gap of 0.227 eV, while the other seven Cu-Zr intermetallic compounds considered here are conductors.

Original languageEnglish
Pages (from-to)96-102
Number of pages7
JournalJournal of Alloys and Compounds
Volume588
DOIs
Publication statusPublished - 2014 Mar 5

Keywords

  • Cu-Zr intermetallic compounds
  • Elastic properties
  • Electronic band structure
  • First-principles study
  • Phase stability

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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