Identification of the partitioning characteristics of refractory elements in σ and γ phases of Ni-based single crystal superalloys based on first principles

Fei Sun, Shengcheng Mao, Jianxin Zhang

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

The impurity formation energies of the σ and γ phases of Ni-based single crystal superalloys doped with W, Cr and Co in different sublattices have been investigated using first-principles based on the density functional theory. The bonding characteristics of the doped σ phase were analyzed with the valence charge densities and the density of the states. The results of the calculations indicated that the typical refractory element W, which has a large atomic size, preferentially partitions into the σ phase due to the nature of the bonding and the unique crystal structure with close-packed planes and large interstitial spaces. In addition, the site preference of refractory elements in γ phase was in the order of W, Cr and Co.

Original languageEnglish
Pages (from-to)483-487
Number of pages5
JournalMaterials Chemistry and Physics
Volume147
Issue number3
DOIs
Publication statusPublished - 2014 Oct 15
Externally publishedYes

Keywords

  • Ab initio calculations
  • Alloys
  • Crystal structure
  • Electronic structure

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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