Molecular dynamics and machine learning study of tensile behavior in single-crystal tungsten containing He bubbles
Tungsten is commonly used in nuclear fusion plants, where irradiation defects (e.g., He bubbles) are frequently generated. This study investigates the impact of He bubbles on the tensile behavior of single-crystal tungsten through molecular dynamics (MD) simulations. The analysis considers varying H...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-04-01
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| Series: | Materials & Design |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S0264127525002515 |
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| author | Pan-dong Lin Yan Lin Hong-guang Li Shu-gang Cui Jun-feng Nie Bai-wen Zhong Yu-peng Lu |
| author_facet | Pan-dong Lin Yan Lin Hong-guang Li Shu-gang Cui Jun-feng Nie Bai-wen Zhong Yu-peng Lu |
| author_sort | Pan-dong Lin |
| collection | DOAJ |
| description | Tungsten is commonly used in nuclear fusion plants, where irradiation defects (e.g., He bubbles) are frequently generated. This study investigates the impact of He bubbles on the tensile behavior of single-crystal tungsten through molecular dynamics (MD) simulations. The analysis considers varying He bubble sizes, He/V ratios (the number of helium atoms with respect to the number of vacancies in helium bubble), temperatures, and strain rates. The findings indicate that He bubbles significantly affect the material’s mechanical properties, with larger bubble sizes reducing tensile strength. Dislocation emission initiates from the void surface during tensile deformation. While the He/V ratio slightly influences peak stress values, it does not alter the overall stress–strain curve. Elevated temperatures lower peak stress, whereas higher strain rates increase it. Additionally, machine learning models predict the combined effects of bubble size, He/V ratio, strain rate, and temperature on the peak stress of tungsten, utilizing MD simulation data. This work offers important insights into tungsten’s behavior under irradiation conditions. |
| format | Article |
| id | doaj-art-e2eb05616e014372b1a5eb707bc91230 |
| institution | DOAJ |
| issn | 0264-1275 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Materials & Design |
| spelling | doaj-art-e2eb05616e014372b1a5eb707bc912302025-08-20T02:50:56ZengElsevierMaterials & Design0264-12752025-04-0125211383110.1016/j.matdes.2025.113831Molecular dynamics and machine learning study of tensile behavior in single-crystal tungsten containing He bubblesPan-dong Lin0Yan Lin1Hong-guang Li2Shu-gang Cui3Jun-feng Nie4Bai-wen Zhong5Yu-peng Lu6Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061, China; School of Materials Science and Engineering, Shandong University, Jinan 250061, China; Suzhou Research Institute, Shandong University, Room1107, Building B of NUSP, NO.388 Ruoshui Road, SIP, Suzhou, Jiangsu 215123, ChinaCNPC EastChina Design Institute Co., Ltd, Huayan Road, Qingdao, Shandong 266071, ChinaR&D department, Shandong Juncheng Metal Technology Co., Ltd, Liaocheng 252100, ChinaKey Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061, China; School of Materials Science and Engineering, Shandong University, Jinan 250061, China; Suzhou Research Institute, Shandong University, Room1107, Building B of NUSP, NO.388 Ruoshui Road, SIP, Suzhou, Jiangsu 215123, ChinaInstitute of Nuclear and New Energy Technology, Key Laboratory of Advanced Reactor Engineering and Safety of Ministry of Education, Tsinghua University, Beijing 100084, China; Corresponding authors.Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061, China; School of Materials Science and Engineering, Shandong University, Jinan 250061, ChinaKey Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061, China; School of Materials Science and Engineering, Shandong University, Jinan 250061, China; Corresponding authors.Tungsten is commonly used in nuclear fusion plants, where irradiation defects (e.g., He bubbles) are frequently generated. This study investigates the impact of He bubbles on the tensile behavior of single-crystal tungsten through molecular dynamics (MD) simulations. The analysis considers varying He bubble sizes, He/V ratios (the number of helium atoms with respect to the number of vacancies in helium bubble), temperatures, and strain rates. The findings indicate that He bubbles significantly affect the material’s mechanical properties, with larger bubble sizes reducing tensile strength. Dislocation emission initiates from the void surface during tensile deformation. While the He/V ratio slightly influences peak stress values, it does not alter the overall stress–strain curve. Elevated temperatures lower peak stress, whereas higher strain rates increase it. Additionally, machine learning models predict the combined effects of bubble size, He/V ratio, strain rate, and temperature on the peak stress of tungsten, utilizing MD simulation data. This work offers important insights into tungsten’s behavior under irradiation conditions.http://www.sciencedirect.com/science/article/pii/S0264127525002515Helium bubblesTungstenTensile strengthMachine learningMolecular dynamics simulation |
| spellingShingle | Pan-dong Lin Yan Lin Hong-guang Li Shu-gang Cui Jun-feng Nie Bai-wen Zhong Yu-peng Lu Molecular dynamics and machine learning study of tensile behavior in single-crystal tungsten containing He bubbles Materials & Design Helium bubbles Tungsten Tensile strength Machine learning Molecular dynamics simulation |
| title | Molecular dynamics and machine learning study of tensile behavior in single-crystal tungsten containing He bubbles |
| title_full | Molecular dynamics and machine learning study of tensile behavior in single-crystal tungsten containing He bubbles |
| title_fullStr | Molecular dynamics and machine learning study of tensile behavior in single-crystal tungsten containing He bubbles |
| title_full_unstemmed | Molecular dynamics and machine learning study of tensile behavior in single-crystal tungsten containing He bubbles |
| title_short | Molecular dynamics and machine learning study of tensile behavior in single-crystal tungsten containing He bubbles |
| title_sort | molecular dynamics and machine learning study of tensile behavior in single crystal tungsten containing he bubbles |
| topic | Helium bubbles Tungsten Tensile strength Machine learning Molecular dynamics simulation |
| url | http://www.sciencedirect.com/science/article/pii/S0264127525002515 |
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