Thermal Equilibrium Vacancy Concentration in an Alloy with Chemical Short-Range Order
Abstract
The equilibrium vacancy concentration in multi-principal element alloys remains a controversial and nontrivial subject, primarily because of chemical complexity and chemical short-range order (CSRO). Here we derive an exact expression that is amenable to atomistic calculations, using multiple perspectives. We applied this expression to equiatomic CrCoNi alloys in the face-centered cubic structure. The derived equilibrium vacancy concentration is used in our recent work, which predicts the chemical short-range order formation timescale consistent with experimental observation. The results demonstrate the practical utility of the approach for predicting equilibrium vacancy concentrations in compositionally complex alloys.
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Tang, H., Chun, H., Gomez-Bombarelli, R., Mishin, Y., Li, J. (2025). Thermal Equilibrium Vacancy Concentration in an Alloy with Chemical Short-Range Order. arXiv preprint arXiv:2512.22370.
Hao Tang, Hoje Chun, Rafael Gomez-Bombarelli, Yuri Mishin, and Ju Li. "Thermal Equilibrium Vacancy Concentration in an Alloy with Chemical Short-Range Order." arXiv preprint arXiv:2512.22370 (2025).