Cluster characteristics and physical properties of binary Al-Zr intermetallic compounds from first principles studies

Jinglian Du, Bin Wen, Roderick Melnik, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

20 Citations (Scopus)

Abstract

The cluster characteristics and physical properties of binary Al-Zr intermetallics have been studied in this work by performing first principles calculations. Our investigations indicate that there is a linear dependence between the mass density and Zr-content for these Al-Zr intermetallics. Besides, the coordination number of characteristic principal clusters corresponding to these Al-Zr crystalline phases varies from 10 to 16, and the local atomic structural characteristics of Al-Zr alloys can be properly reflected via the principal clusters. Results on formation energies and elastic constants reveal that these Al-Zr intermetallics are thermodynamically and mechanically stable, among which Al2Zr possesses the largest elastic modulus and the highest hardness. Except for AlZr2 and AlZr3, the other Al-Zr intermetallics are brittle phases by comparison. Furthermore, studies on electric properties suggest that all of these Al-Zr intermetallics studied here are conductive phases.

Original languageEnglish
Pages (from-to)170-178
Number of pages9
JournalComputational Materials Science
Volume103
DOIs
Publication statusPublished - 2015 Jun 1

Keywords

  • Al-Zr intermetallics
  • First-principles study
  • Microstructure
  • Phase stability
  • Physical properties

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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