On putting more physics into CALPHAD solution models

W. A. Oates; H. Wenzl; T. Mohri

doi:10.1016/0364-5916(96)00011-9

On putting more physics into CALPHAD solution models

W. A. Oates, H. Wenzl, T. Mohri

Research output: Contribution to journal › Article › peer-review

23 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	37-45
Number of pages	9
Journal	Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume	20
Issue number	1
DOIs	https://doi.org/10.1016/0364-5916(96)00011-9
Publication status	Published - 1996 Mar
Externally published	Yes

ASJC Scopus subject areas

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

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On putting more physics into CALPHAD solution models

Abstract

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