Equation of state of rhenium under high temperatures and pressures predicted by ensemble theory
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| Materias: | |
| Acceso en línea: | |
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| _version_ | 1866913599639781376 |
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| author | Tian, Yue-Yue Zhang, Hui-fen Ning, Bo-Yuan Ning, Xi-Jing |
| author_facet | Tian, Yue-Yue Zhang, Hui-fen Ning, Bo-Yuan Ning, Xi-Jing |
| contents | The high-temperature and high-pressure equations of states (EOSs) of rhenium up to 3000 K and 900 GPa are predicted by a recently developed method in the framework of statistical ensemble theory with \textit{ab initio} computational precision. The predicted isothermal EOSs are generally consistent with semi-empirical calculations below 150 GPa and 3000 K. Especially, the predicted isobaric EOS at one atmosphere is in good agreement with previous experiments. Moreover, the bulk modulus obtained in this work is closer to the experimental measurements than other theoretical works. Based on our calculations, the disputes between previous experiments are analyzed, and it is expected that the EOSs predicted under extreme conditions might be verified in future experiments. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2412_04800 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Equation of state of rhenium under high temperatures and pressures predicted by ensemble theory Tian, Yue-Yue Zhang, Hui-fen Ning, Bo-Yuan Ning, Xi-Jing Materials Science The high-temperature and high-pressure equations of states (EOSs) of rhenium up to 3000 K and 900 GPa are predicted by a recently developed method in the framework of statistical ensemble theory with \textit{ab initio} computational precision. The predicted isothermal EOSs are generally consistent with semi-empirical calculations below 150 GPa and 3000 K. Especially, the predicted isobaric EOS at one atmosphere is in good agreement with previous experiments. Moreover, the bulk modulus obtained in this work is closer to the experimental measurements than other theoretical works. Based on our calculations, the disputes between previous experiments are analyzed, and it is expected that the EOSs predicted under extreme conditions might be verified in future experiments. |
| title | Equation of state of rhenium under high temperatures and pressures predicted by ensemble theory |
| topic | Materials Science |
| url | https://arxiv.org/abs/2412.04800 |