On putting more physics into CALPHAD solution models

W. A. Oates, H. Wenzl, Tetsuo Mori

研究成果: Article査読

22 被引用数 (Scopus)

抄録

A useful dialogue between those involved in the 'ab initio' calculation of phase diagrams and the CALPHAD community is being impeded by the solution models currently used in free energy minimisation packages. The present paper discusses a versatile solution model, incorporating more physics than in current models. It is suitable for incorporating calculated parameters as they become available but can also be used empirically as will usually be necessary for obtaining the required degree of accuracy in phase diagram calculations for multicomponent systems. The model, applicable to alloys, semiconductors, electroceramics and ionic systems, is being incorporated into the ChemSage software package.

本文言語English
ページ(範囲)37-45
ページ数9
ジャーナルCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
20
1
DOI
出版ステータスPublished - 1996 1 1

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications

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