A physical model of thermal vacancies within the CALPHAD approach

Pin Wen Guan, Zi Kui Liu

Research output: Contribution to journalArticlepeer-review

12 Scopus citations


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 languageEnglish (US)
Pages (from-to)5-8
Number of pages4
JournalScripta Materialia
StatePublished - May 1 2017

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys


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