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

*この研究の対応する著者

研究成果: Article査読

3 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)2879-2895
ページ数17
ジャーナルPhilosophical Magazine
98
32
DOI
出版ステータスPublished - 2018 11月 12
外部発表はい

ASJC Scopus subject areas

  • 凝縮系物理学

フィンガープリント

「Alloying effects and site occupancies of Re in the C14 Cr-based Laves phases: a first-principles study」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル