Alloying effects and site occupancies of Re in the C14 Cr-based Laves phases: a first-principles study

Youjian Zhang, Jianxin Zhang*, Pan Li, Huixin Jin, Wenyang Zhang, Shiyu Ma

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

First-principles calculations based upon the density functional theory have been carried out to investigate the alloying effects and site occupancies of Re in the C14 XCr2 (X = Nb, Ta, Ti, Zr, Hf) Laves phases. The calculated results indicate that Re tends to facilitate and participate in the formation of the Laves phases, generating X8Cr15Re accordingly. The partial density of states and charge density difference were analysed to reflect the bonding characteristics. For X8Cr15Re, the bonding between the doped Re and its nearest neighbour Cr atoms all show covalent characteristics, which contribute to the phase stability. The substitution of Re on X sites is energetically unfavourable due to the weak bonding between Re and its nearest neighbour X atoms.

Original languageEnglish
Pages (from-to)2879-2895
Number of pages17
JournalPhilosophical Magazine
Volume98
Issue number32
DOIs
Publication statusPublished - 2018 Nov 12
Externally publishedYes

Keywords

  • bonding characteristics
  • First principles
  • Laves phase
  • site occupancy
  • stability

ASJC Scopus subject areas

  • Condensed Matter Physics

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