A physical model of thermal vacancies within the CALPHAD approach

Pin Wen Guan; Zi Kui Liu

doi:10.1016/j.scriptamat.2017.02.002

A physical model of thermal vacancies within the CALPHAD approach

Pin Wen Guan, Zi Kui Liu

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

9 Scopus citations

Abstract

A physical model is proposed to enable a unified thermodynamic treatment of the vacancy-bearing solid and the gas. It also solves the long-standing controversy in modeling the vacancies in solids within the CALPHAD approach. The model parameters are related to quantities that can be calculated by first-principles or measured experimentally. The vapor pressure of tungsten is calculated using the proposed model and methods, achieving satisfactory agreement with experimental data. It is pointed out that the site fraction is an order parameter in the present model that can be used to describe sublimation.

Original language	English (US)
Pages (from-to)	5-8
Number of pages	4
Journal	Scripta Materialia
Volume	133
DOIs	https://doi.org/10.1016/j.scriptamat.2017.02.002
State	Published - May 1 2017

All Science Journal Classification (ASJC) codes

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys

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abstract = "A physical model is proposed to enable a unified thermodynamic treatment of the vacancy-bearing solid and the gas. It also solves the long-standing controversy in modeling the vacancies in solids within the CALPHAD approach. The model parameters are related to quantities that can be calculated by first-principles or measured experimentally. The vapor pressure of tungsten is calculated using the proposed model and methods, achieving satisfactory agreement with experimental data. It is pointed out that the site fraction is an order parameter in the present model that can be used to describe sublimation.",

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AB - A physical model is proposed to enable a unified thermodynamic treatment of the vacancy-bearing solid and the gas. It also solves the long-standing controversy in modeling the vacancies in solids within the CALPHAD approach. The model parameters are related to quantities that can be calculated by first-principles or measured experimentally. The vapor pressure of tungsten is calculated using the proposed model and methods, achieving satisfactory agreement with experimental data. It is pointed out that the site fraction is an order parameter in the present model that can be used to describe sublimation.

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A physical model of thermal vacancies within the CALPHAD approach

Abstract

All Science Journal Classification (ASJC) codes

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