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| Main Authors: | , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2510.08877 |
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| _version_ | 1866917023399804928 |
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| author | Boboqambarova, M. Nazarov, A. V. |
| author_facet | Boboqambarova, M. Nazarov, A. V. |
| contents | We have created an innovative natural thermostat algorithm to mimic the direct impact of temperature on interatomic distances in both a perfect crystal and a system containing a vacancy. Unlike previous research, our findings demonstrate that in a system with a defect, the radii of the initial ten coordination spheres increase almost linearly with temperature. However, the coefficients defining these dependencies, unlike those for interatomic distances farther from the vacancy, do not equal the linear thermal expansion coefficient of the perfect crystal. Knowing the atomic coordinates and their temperature evolution, we calculated the temperature dependence of the vacancy formation energy and the vacancy relaxation volume in bcc iron. The significance of these effects for the accurate calculation of atomic diffusion coefficients is analyzed and discussed. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_08877 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Modeling changes in atomic structure around a vacancy with increasing temperature and calculation of temperature dependences of vacancy characteristics in bcc iron Boboqambarova, M. Nazarov, A. V. Materials Science We have created an innovative natural thermostat algorithm to mimic the direct impact of temperature on interatomic distances in both a perfect crystal and a system containing a vacancy. Unlike previous research, our findings demonstrate that in a system with a defect, the radii of the initial ten coordination spheres increase almost linearly with temperature. However, the coefficients defining these dependencies, unlike those for interatomic distances farther from the vacancy, do not equal the linear thermal expansion coefficient of the perfect crystal. Knowing the atomic coordinates and their temperature evolution, we calculated the temperature dependence of the vacancy formation energy and the vacancy relaxation volume in bcc iron. The significance of these effects for the accurate calculation of atomic diffusion coefficients is analyzed and discussed. |
| title | Modeling changes in atomic structure around a vacancy with increasing temperature and calculation of temperature dependences of vacancy characteristics in bcc iron |
| topic | Materials Science |
| url | https://arxiv.org/abs/2510.08877 |