Atomic study of the trapped and migration patterns of point defects around screw dislocation in tungsten
The interaction of 1/2 〈111〉 screw dislocation and point defects, including vacancy and self-interstitial atom (SIA), was investigated by molecular dynamics (MD) simulations. Molecular statics (MS) are used to analyze the factors affecting the binding energy of point defects around the dislocation....
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| Format: | Article |
| Language: | English |
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Elsevier
2023-03-01
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| Series: | Nuclear Materials and Energy |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S235217912300039X |
| _version_ | 1811154318850523136 |
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| author | Bai-Chuan Xu Xiao-Chun Li Jinlong Wang Xueli Zhao Ya-Wen Li Xin-Dong Pan Hai-Shan Zhou Guang-Nan Luo |
| author_facet | Bai-Chuan Xu Xiao-Chun Li Jinlong Wang Xueli Zhao Ya-Wen Li Xin-Dong Pan Hai-Shan Zhou Guang-Nan Luo |
| author_sort | Bai-Chuan Xu |
| collection | DOAJ |
| description | The interaction of 1/2 〈111〉 screw dislocation and point defects, including vacancy and self-interstitial atom (SIA), was investigated by molecular dynamics (MD) simulations. Molecular statics (MS) are used to analyze the factors affecting the binding energy of point defects around the dislocation. The results show that the point defects around the dislocation core have the highest binding energy. In addition, we use elasticity theory to find that the point defects binding is interrelated to strain distribution of dislocation and the residual stress of point defects. Furthermore, nudged elastic band (NEB) calculations have been applied to find that vacancy and SIA tend to migrate along the dislocation line around the core region. The results can clearly show the interaction behavior of point defects and screw dislocation, and provide a reasonable explanation for the diffusion mechanism of mono-vacancy and a single SIA around the dislocation line. |
| first_indexed | 2024-04-10T04:14:52Z |
| format | Article |
| id | doaj.art-58916fe6931c4719b70215df3b0f5f1c |
| institution | Directory Open Access Journal |
| issn | 2352-1791 |
| language | English |
| last_indexed | 2024-04-10T04:14:52Z |
| publishDate | 2023-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Nuclear Materials and Energy |
| spelling | doaj.art-58916fe6931c4719b70215df3b0f5f1c2023-03-12T04:21:37ZengElsevierNuclear Materials and Energy2352-17912023-03-0134101400Atomic study of the trapped and migration patterns of point defects around screw dislocation in tungstenBai-Chuan Xu0Xiao-Chun Li1Jinlong Wang2Xueli Zhao3Ya-Wen Li4Xin-Dong Pan5Hai-Shan Zhou6Guang-Nan Luo7Institute of plasma physics, HFIPS, Chinese Academy of Sciences, Hefei, China; University of Science and Technology of China, Hefei, ChinaInstitute of plasma physics, HFIPS, Chinese Academy of Sciences, Hefei, China; Corresponding authors.Institute of plasma physics, HFIPS, Chinese Academy of Sciences, Hefei, China; Department of Physics, Xinxiang University, Xinxiang, ChinaInstitute of plasma physics, HFIPS, Chinese Academy of Sciences, Hefei, China; University of Science and Technology of China, Hefei, ChinaInstitute of plasma physics, HFIPS, Chinese Academy of Sciences, Hefei, China; University of Science and Technology of China, Hefei, ChinaInstitute of plasma physics, HFIPS, Chinese Academy of Sciences, Hefei, China; Corresponding authors.Institute of plasma physics, HFIPS, Chinese Academy of Sciences, Hefei, ChinaInstitute of plasma physics, HFIPS, Chinese Academy of Sciences, Hefei, China; University of Science and Technology of China, Hefei, ChinaThe interaction of 1/2 〈111〉 screw dislocation and point defects, including vacancy and self-interstitial atom (SIA), was investigated by molecular dynamics (MD) simulations. Molecular statics (MS) are used to analyze the factors affecting the binding energy of point defects around the dislocation. The results show that the point defects around the dislocation core have the highest binding energy. In addition, we use elasticity theory to find that the point defects binding is interrelated to strain distribution of dislocation and the residual stress of point defects. Furthermore, nudged elastic band (NEB) calculations have been applied to find that vacancy and SIA tend to migrate along the dislocation line around the core region. The results can clearly show the interaction behavior of point defects and screw dislocation, and provide a reasonable explanation for the diffusion mechanism of mono-vacancy and a single SIA around the dislocation line.http://www.sciencedirect.com/science/article/pii/S235217912300039XScrew dislocationVacancySelf-interstitial atomBinding energyDiffusion mechanism |
| spellingShingle | Bai-Chuan Xu Xiao-Chun Li Jinlong Wang Xueli Zhao Ya-Wen Li Xin-Dong Pan Hai-Shan Zhou Guang-Nan Luo Atomic study of the trapped and migration patterns of point defects around screw dislocation in tungsten Nuclear Materials and Energy Screw dislocation Vacancy Self-interstitial atom Binding energy Diffusion mechanism |
| title | Atomic study of the trapped and migration patterns of point defects around screw dislocation in tungsten |
| title_full | Atomic study of the trapped and migration patterns of point defects around screw dislocation in tungsten |
| title_fullStr | Atomic study of the trapped and migration patterns of point defects around screw dislocation in tungsten |
| title_full_unstemmed | Atomic study of the trapped and migration patterns of point defects around screw dislocation in tungsten |
| title_short | Atomic study of the trapped and migration patterns of point defects around screw dislocation in tungsten |
| title_sort | atomic study of the trapped and migration patterns of point defects around screw dislocation in tungsten |
| topic | Screw dislocation Vacancy Self-interstitial atom Binding energy Diffusion mechanism |
| url | http://www.sciencedirect.com/science/article/pii/S235217912300039X |
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