Thermal Equilibrium Vacancy Concentration in an Alloy with Chemical Short-Range Order
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arXiv
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| Main Authors: | , , , , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866918264457658368 |
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| author | Tang, Hao Chun, Hoje Gomez-Bombarelli, Rafael Mishin, Yuri Li, Ju |
| author_facet | Tang, Hao Chun, Hoje Gomez-Bombarelli, Rafael Mishin, Yuri Li, Ju |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2512_22370 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Thermal Equilibrium Vacancy Concentration in an Alloy with Chemical Short-Range Order Tang, Hao Chun, Hoje Gomez-Bombarelli, Rafael Mishin, Yuri Li, Ju Materials Science Statistical Mechanics 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. |
| title | Thermal Equilibrium Vacancy Concentration in an Alloy with Chemical Short-Range Order |
| topic | Materials Science Statistical Mechanics |
| url | https://arxiv.org/abs/2512.22370 |