Molecular dynamics simulation for coalescence of vacancies in tungsten crystal
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arXiv
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| Autores principales: | , , , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866911940451762176 |
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| author | Tsuru, Sotaro Nakamura, Hiroaki Goto, Yuki Yajima, Miyuki Saito, Seiki Usami, Shunsuke |
| author_facet | Tsuru, Sotaro Nakamura, Hiroaki Goto, Yuki Yajima, Miyuki Saito, Seiki Usami, Shunsuke |
| contents | We performed molecular dynamics simulations of coalescence of two vacancies in a tungsten (W) crystal to elucidate the effect of temperature and hydrogen atoms. Simulations were performed for two types of vacancy structures, $\mathrm{V}_9 + \mathrm{W}_1 + \mathrm{V}_9$ and $\mathrm{V}_{10} + \mathrm{W}_4 + \mathrm{V}_{10}$ ($\mathrm{V}_{n}$ means that a vacancy corresponds to the absence of $n$ W atoms, and $\mathrm{W}_{m}$ indicates that there are $m$ W atoms between two vacancies) in various cases of temperature and hydrogen atom concentration. Under the vacancy structure $\mathrm{V}_9 + \mathrm{W}_1 + \mathrm{V}_9$, we observed vacancy coalescence for all the cases of the temperature and the number of hydrogen atoms. Evaluating the potential energy required for removing one of the W atoms between two vacancies, we found that high temperature and existing hydrogen atoms in the vacancies facilitate vacancy coalescence, and that under the structure $\mathrm{V}_{10} + \mathrm{W}_4 + \mathrm{V}_{10}$, hydrogen atoms facilitate vacancy coalescence most strongly when the number is around 45 to 54 in each vacancy. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2407_02032 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Molecular dynamics simulation for coalescence of vacancies in tungsten crystal Tsuru, Sotaro Nakamura, Hiroaki Goto, Yuki Yajima, Miyuki Saito, Seiki Usami, Shunsuke Materials Science Plasma Physics We performed molecular dynamics simulations of coalescence of two vacancies in a tungsten (W) crystal to elucidate the effect of temperature and hydrogen atoms. Simulations were performed for two types of vacancy structures, $\mathrm{V}_9 + \mathrm{W}_1 + \mathrm{V}_9$ and $\mathrm{V}_{10} + \mathrm{W}_4 + \mathrm{V}_{10}$ ($\mathrm{V}_{n}$ means that a vacancy corresponds to the absence of $n$ W atoms, and $\mathrm{W}_{m}$ indicates that there are $m$ W atoms between two vacancies) in various cases of temperature and hydrogen atom concentration. Under the vacancy structure $\mathrm{V}_9 + \mathrm{W}_1 + \mathrm{V}_9$, we observed vacancy coalescence for all the cases of the temperature and the number of hydrogen atoms. Evaluating the potential energy required for removing one of the W atoms between two vacancies, we found that high temperature and existing hydrogen atoms in the vacancies facilitate vacancy coalescence, and that under the structure $\mathrm{V}_{10} + \mathrm{W}_4 + \mathrm{V}_{10}$, hydrogen atoms facilitate vacancy coalescence most strongly when the number is around 45 to 54 in each vacancy. |
| title | Molecular dynamics simulation for coalescence of vacancies in tungsten crystal |
| topic | Materials Science Plasma Physics |
| url | https://arxiv.org/abs/2407.02032 |