A Theoretical Framework for the Most Probable Distribution of Meta-structures in Materials
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arXiv
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| Main Authors: | , |
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| Format: | Preprint |
| Published: |
2024
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| _version_ | 1866917873744609280 |
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| author | He, Wenhao Lu, Zhibin |
| author_facet | He, Wenhao Lu, Zhibin |
| contents | Inspired by the principle of equal probability proposed by Boltzmann in the 1870s, we establish a theoretical framework for the most probable distribution of meta-structures in materials. Furthermore, we validate the reliability of this theoretical framework based on statistical results of these meta-structures within randomly generated binary alloys. Finally, combining this theoretical framework, the high-throughput first-principles computations and machine learning, we determine the atomic chemical potentials in the binary FeCr alloy, thereby providing a demonstrative application. This theoretical framework will open a new research area and lay a foundation for the atomic-scale design of targeted properties. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2412_14504 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | A Theoretical Framework for the Most Probable Distribution of Meta-structures in Materials He, Wenhao Lu, Zhibin Materials Science Inspired by the principle of equal probability proposed by Boltzmann in the 1870s, we establish a theoretical framework for the most probable distribution of meta-structures in materials. Furthermore, we validate the reliability of this theoretical framework based on statistical results of these meta-structures within randomly generated binary alloys. Finally, combining this theoretical framework, the high-throughput first-principles computations and machine learning, we determine the atomic chemical potentials in the binary FeCr alloy, thereby providing a demonstrative application. This theoretical framework will open a new research area and lay a foundation for the atomic-scale design of targeted properties. |
| title | A Theoretical Framework for the Most Probable Distribution of Meta-structures in Materials |
| topic | Materials Science |
| url | https://arxiv.org/abs/2412.14504 |