Ab initio and thermodynamic study of the CrRe system

M. Palumbo*, T. Abe, C. Kocer, H. Murakami, H. Onodera

*この研究の対応する著者

研究成果: Article査読

18 被引用数 (Scopus)

抄録

In this work the assessment of the CrRe system, using a combined ab initio and CALPHAD (CALculation of Phase Diagrams) approach, is presented. To model the sigma phase, a five-sublattice combined CEF model was applied and the present description reproduces reasonably well the previously published experimental phase diagram. Formation enthalpies of the stable/metastable configurations of the sigma phase were estimated from ab initio calculations. A comparison of results using simplified two- and three-sublattice models and the five-sublattice model for the sigma phase is also presented, which highlights differences in calculated properties as site occupancies. According to present outcomes, the five-sublattice model (Cr,Re)2(Cr,Re) 4(Cr,Re)8(Cr,Re)8(Cr,Re)8, based on Wyckoff positions, is necessary to reproduce the atomic ordering in the sigma phase. Certain areas of the phase diagram still remain uncertain and deserve further experimental investigation.

本文言語English
ページ(範囲)495-503
ページ数9
ジャーナルCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
34
4
DOI
出版ステータスPublished - 2010 12 1
外部発表はい

ASJC Scopus subject areas

  • 化学 (全般)
  • 化学工学(全般)
  • コンピュータ サイエンスの応用

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