Density functional theory calculations of the double gamma prime Ni3Ta phase under pressure: Structural, mechanical, and electronic properties

Pan Li, Jianxin Zhang*, Youjian Zhang, Huixin Jin, Wenyang Zhang, Cheng Xu, Yiqun Du, Shimeng Zhao

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

In this study, we investigated the structural, mechanical, and electronic properties of the γ′′-Ni3Ta (body-centered tetragonal structure) phase under various pressures using first-principles methods. The negative formation enthalpy indicated that γ′′-Ni3Ta is energetically stable when external pressure is applied. The elastic constant and polycrystalline elastic moduli were calculated using the stress–strain and Voigt–Reuss–Hill approximations methods. The results showed that γ′′-Ni3Ta is mechanically stable and ductile. The mechanical anisotropies of γ′′-Ni3Ta were measured using the elastic anisotropic indexes (AU, AB, and AG, and A1, A2, and A3) and the calculated results suggest that γ′′-Ni3Ta is anisotropic. In addition, the sound velocities and Debye temperatures were calculated. Finally, the electronic densities of states were investigated to determine the internal mechanisms responsible for the structural and mechanical properties of γ′′-Ni3Ta.

Original languageEnglish
Article number109248
JournalJournal of Physics and Chemistry of Solids
Volume138
DOIs
Publication statusPublished - 2020 Mar
Externally publishedYes

Keywords

  • Electronic properties
  • First-principles calculations
  • Intermetallics
  • Mechanical properties

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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