A general statistical framework for vacancy and self-interstitial properties in concentrated multicomponent solids
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2026
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| Acceso en línea: | |
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| _version_ | 1866910044904226816 |
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| author | Jeffries, Jacob Lee, Hyunsoo El-Azab, Anter Martinez, Enrique |
| author_facet | Jeffries, Jacob Lee, Hyunsoo El-Azab, Anter Martinez, Enrique |
| contents | A rigorous understanding of the thermodynamic properties of point defects, namely vacancies and self-interstitials, is crucial for the discovery and screening of structural materials in clean energy applications. In this work, we extend a previously-developed statistical framework for predicting the thermodynamics of single-site impurities to further predict the thermodynamics of self-interstitial dumbbells in an arbitrarily complex alloy. We then apply this extended framework to compute effective formation energies in fully disordered Fe-Cr and Cu-Ni alloys. Notably, we predict that some self-interstitial dumbbell types that are high-energy in pure Fe become stabilized by Cr. We additionally describe a symmetry-breaking effect, wherein high solute concentrations distort the defect free energy surface, yielding misaligned self-interstitials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_07007 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | A general statistical framework for vacancy and self-interstitial properties in concentrated multicomponent solids Jeffries, Jacob Lee, Hyunsoo El-Azab, Anter Martinez, Enrique Materials Science Statistical Mechanics A rigorous understanding of the thermodynamic properties of point defects, namely vacancies and self-interstitials, is crucial for the discovery and screening of structural materials in clean energy applications. In this work, we extend a previously-developed statistical framework for predicting the thermodynamics of single-site impurities to further predict the thermodynamics of self-interstitial dumbbells in an arbitrarily complex alloy. We then apply this extended framework to compute effective formation energies in fully disordered Fe-Cr and Cu-Ni alloys. Notably, we predict that some self-interstitial dumbbell types that are high-energy in pure Fe become stabilized by Cr. We additionally describe a symmetry-breaking effect, wherein high solute concentrations distort the defect free energy surface, yielding misaligned self-interstitials. |
| title | A general statistical framework for vacancy and self-interstitial properties in concentrated multicomponent solids |
| topic | Materials Science Statistical Mechanics |
| url | https://arxiv.org/abs/2603.07007 |