Suppression of irradiation defects and crack propagation in niobium via grain boundary engineering: A deep potential molecular dynamics study
Superconductor niobium has attracted remarkable interest in recent decades due to their superior superconducting and mechanical properties, as well as practical applications in superconducting devices. However, it was inevitably exposed to irradiation fields and micro-crack propagation in extreme op...
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Elsevier
2025-08-01
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| Series: | Materials & Design |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S0264127525007129 |
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| author | Jiahang Li Yajun Zhang Jie Wang Huadong Yong |
| author_facet | Jiahang Li Yajun Zhang Jie Wang Huadong Yong |
| author_sort | Jiahang Li |
| collection | DOAJ |
| description | Superconductor niobium has attracted remarkable interest in recent decades due to their superior superconducting and mechanical properties, as well as practical applications in superconducting devices. However, it was inevitably exposed to irradiation fields and micro-crack propagation in extreme operating environments. Therefore, developing precise computational method for precise description of irradiation and micro-crack induced defects and exploring efficient strategy to suppress the accompanied damage become extremely important for the reliable and stable device performance. Here, we developed a multi-scale framework based on first-principles simulations, machine learning potential, and molecular dynamics simulations. The model provides simultaneously accurate description of mechanical parameters, point defect formation energy, grain boundary (GB) energy, and stacking faults energy. Based on this model, we screened out several metastable GBs that should be preferred in practice. Going further, the effect of GB on irradiation damage and micro-crack propagation are systematically investigated. By the proper selection of suitable GB, it is possible to effectively improve the irradiation resistance, strength, and fracture toughness, which are critical for suppressing irradiation damage and micro-crack propagation. These findings significantly extend the current understanding of GB engineering in niobium and provide a solid foundation for the design of high radiation-resistant and fracture toughness polycrystalline niobium. |
| format | Article |
| id | doaj-art-96ff2619af9d4a619fa5fd9754b6c587 |
| institution | Kabale University |
| issn | 0264-1275 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Materials & Design |
| spelling | doaj-art-96ff2619af9d4a619fa5fd9754b6c5872025-08-20T03:32:58ZengElsevierMaterials & Design0264-12752025-08-0125611429210.1016/j.matdes.2025.114292Suppression of irradiation defects and crack propagation in niobium via grain boundary engineering: A deep potential molecular dynamics studyJiahang Li0Yajun Zhang1Jie Wang2Huadong Yong3Key Laboratory of Mechanics on Disaster and Environment in Western China Attached to the Ministry of Education of China, Lanzhou University, Lanzhou 730000, China; Department of Mechanics and Engineering Sciences, College of Civil Engineering and Mechanics, Lanzhou University, Lanzhou 730000, ChinaKey Laboratory of Mechanics on Disaster and Environment in Western China Attached to the Ministry of Education of China, Lanzhou University, Lanzhou 730000, China; Department of Mechanics and Engineering Sciences, College of Civil Engineering and Mechanics, Lanzhou University, Lanzhou 730000, China; School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore 639798 Singapore; Corresponding authors at: Key Laboratory of Mechanics on Disaster and Environment in Western China Attached to the Ministry of Education of China, Lanzhou University, Lanzhou 730000, China.Department of Engineering Mechanics, Zhejiang University, 38 Zheda Road, Hangzhou 310027, ChinaKey Laboratory of Mechanics on Disaster and Environment in Western China Attached to the Ministry of Education of China, Lanzhou University, Lanzhou 730000, China; Department of Mechanics and Engineering Sciences, College of Civil Engineering and Mechanics, Lanzhou University, Lanzhou 730000, China; Corresponding authors at: Key Laboratory of Mechanics on Disaster and Environment in Western China Attached to the Ministry of Education of China, Lanzhou University, Lanzhou 730000, China.Superconductor niobium has attracted remarkable interest in recent decades due to their superior superconducting and mechanical properties, as well as practical applications in superconducting devices. However, it was inevitably exposed to irradiation fields and micro-crack propagation in extreme operating environments. Therefore, developing precise computational method for precise description of irradiation and micro-crack induced defects and exploring efficient strategy to suppress the accompanied damage become extremely important for the reliable and stable device performance. Here, we developed a multi-scale framework based on first-principles simulations, machine learning potential, and molecular dynamics simulations. The model provides simultaneously accurate description of mechanical parameters, point defect formation energy, grain boundary (GB) energy, and stacking faults energy. Based on this model, we screened out several metastable GBs that should be preferred in practice. Going further, the effect of GB on irradiation damage and micro-crack propagation are systematically investigated. By the proper selection of suitable GB, it is possible to effectively improve the irradiation resistance, strength, and fracture toughness, which are critical for suppressing irradiation damage and micro-crack propagation. These findings significantly extend the current understanding of GB engineering in niobium and provide a solid foundation for the design of high radiation-resistant and fracture toughness polycrystalline niobium.http://www.sciencedirect.com/science/article/pii/S0264127525007129Grain boundary engineeringRadiation damageStrain engineeringMachine learning potentialCrack propagation |
| spellingShingle | Jiahang Li Yajun Zhang Jie Wang Huadong Yong Suppression of irradiation defects and crack propagation in niobium via grain boundary engineering: A deep potential molecular dynamics study Materials & Design Grain boundary engineering Radiation damage Strain engineering Machine learning potential Crack propagation |
| title | Suppression of irradiation defects and crack propagation in niobium via grain boundary engineering: A deep potential molecular dynamics study |
| title_full | Suppression of irradiation defects and crack propagation in niobium via grain boundary engineering: A deep potential molecular dynamics study |
| title_fullStr | Suppression of irradiation defects and crack propagation in niobium via grain boundary engineering: A deep potential molecular dynamics study |
| title_full_unstemmed | Suppression of irradiation defects and crack propagation in niobium via grain boundary engineering: A deep potential molecular dynamics study |
| title_short | Suppression of irradiation defects and crack propagation in niobium via grain boundary engineering: A deep potential molecular dynamics study |
| title_sort | suppression of irradiation defects and crack propagation in niobium via grain boundary engineering a deep potential molecular dynamics study |
| topic | Grain boundary engineering Radiation damage Strain engineering Machine learning potential Crack propagation |
| url | http://www.sciencedirect.com/science/article/pii/S0264127525007129 |
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