2022
DOI: 10.1038/s41598-022-16926-5
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Including state-of-the-art physical understanding of thermal vacancies in Calphad models

Abstract: A physically sound thermochemical model accounting for explicit thermal vacancies in elements and alloys is presented. The model transfers the latest theoretical understanding of vacancy formation into the Calphad formalism where it can extend currently available thermodynamic databases to cover vacancy concentrations without a complete re-assessment. The parametrization of the model is based on ab initio-calculated enthalpy of vacancy formation and two model parameters describing the excess heat capacity of v… Show more

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