Molecular dynamics simulations of primary damage formation and tensile properties of irradiated Cu–Ni binary alloys
Cu–Ni alloys are widely used in high-performance applications, such as in nuclear reactors, spacecraft, and other extreme environments, due to their excellent mechanical properties. However, under extreme irradiation conditions, these alloys undergo significant degradation in their microstructure an...
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Elsevier
2025-09-01
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| Series: | Journal of Materials Research and Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785425019684 |
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| author | Xiao-Ping Wei Hairui Li Yaling Zhang Xue Li Chen Li |
| author_facet | Xiao-Ping Wei Hairui Li Yaling Zhang Xue Li Chen Li |
| author_sort | Xiao-Ping Wei |
| collection | DOAJ |
| description | Cu–Ni alloys are widely used in high-performance applications, such as in nuclear reactors, spacecraft, and other extreme environments, due to their excellent mechanical properties. However, under extreme irradiation conditions, these alloys undergo significant degradation in their microstructure and mechanical properties, which affects their long-term performance. This study investigates the effects of irradiation on the microstructure and mechanical properties of Cu–Ni alloys using molecular dynamics (MD) simulations, focusing on the displacement cascade process under varying temperatures, Primary Knock-on Atom (PKA) energies, crystal orientations, and Ni contents. The results show that higher temperatures facilitate the recombination of interstitial atoms and vacancies. Thereby reducing the number of Frenkel defect pairs in the steady state, while increasing PKA energy significantly increases the number of defect pairs due to more intense cascade collisions. Additionally, the study shows that defects exhibit different behaviors in the [100], [110], and [111] orientations, highlighting the anisotropic nature of Cu–Ni alloys. Tensile simulations indicate that although irradiation reduces the yield strength of Cu–Ni alloys, alloys with higher Ni content exhibit a smaller decrease in yield strength, especially after irradiation, suggesting that increasing Ni content plays a significant role in enhancing the alloy's irradiation resistance and maintaining mechanical performance under irradiation conditions. This study explores the effects of temperature, PKA energy, crystal orientation, and Ni content on irradiation-induced damage in Cu–Ni alloys, aiding the development of radiation-resistant materials and providing a theoretical foundation for improving the mechanical stability and performance of materials used in extreme irradiation environments. |
| format | Article |
| id | doaj-art-b299f93d2fa14169b60f9e7c85ddcb61 |
| institution | DOAJ |
| issn | 2238-7854 |
| language | English |
| publishDate | 2025-09-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj-art-b299f93d2fa14169b60f9e7c85ddcb612025-08-20T03:05:44ZengElsevierJournal of Materials Research and Technology2238-78542025-09-01382148216710.1016/j.jmrt.2025.08.015Molecular dynamics simulations of primary damage formation and tensile properties of irradiated Cu–Ni binary alloysXiao-Ping Wei0Hairui Li1Yaling Zhang2Xue Li3Chen Li4The School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou, 730070, China; Gansu Center for Fundamental Research in Complex Systems Analysis and Control, Lanzhou Jiaotong University, Lanzhou, Gansu, 730070, China; Corresponding author. The School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou, 730070, China.The School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou, 730070, ChinaInstitute of Modern Physics, Chinese Academy of Sciences, Lanzhou, 730000, China; Corresponding author. Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou, 730000, China.The School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou, 730070, China; Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou, 730000, ChinaAdvanced Nuclear Energy Team, Advanced Energy Science and Technology Guangdong Laboratory, Huizhou, 516007, ChinaCu–Ni alloys are widely used in high-performance applications, such as in nuclear reactors, spacecraft, and other extreme environments, due to their excellent mechanical properties. However, under extreme irradiation conditions, these alloys undergo significant degradation in their microstructure and mechanical properties, which affects their long-term performance. This study investigates the effects of irradiation on the microstructure and mechanical properties of Cu–Ni alloys using molecular dynamics (MD) simulations, focusing on the displacement cascade process under varying temperatures, Primary Knock-on Atom (PKA) energies, crystal orientations, and Ni contents. The results show that higher temperatures facilitate the recombination of interstitial atoms and vacancies. Thereby reducing the number of Frenkel defect pairs in the steady state, while increasing PKA energy significantly increases the number of defect pairs due to more intense cascade collisions. Additionally, the study shows that defects exhibit different behaviors in the [100], [110], and [111] orientations, highlighting the anisotropic nature of Cu–Ni alloys. Tensile simulations indicate that although irradiation reduces the yield strength of Cu–Ni alloys, alloys with higher Ni content exhibit a smaller decrease in yield strength, especially after irradiation, suggesting that increasing Ni content plays a significant role in enhancing the alloy's irradiation resistance and maintaining mechanical performance under irradiation conditions. This study explores the effects of temperature, PKA energy, crystal orientation, and Ni content on irradiation-induced damage in Cu–Ni alloys, aiding the development of radiation-resistant materials and providing a theoretical foundation for improving the mechanical stability and performance of materials used in extreme irradiation environments.http://www.sciencedirect.com/science/article/pii/S2238785425019684Cu–Ni alloyIrradiation damagePoint defectsTensile propertiesMolecular dynamics |
| spellingShingle | Xiao-Ping Wei Hairui Li Yaling Zhang Xue Li Chen Li Molecular dynamics simulations of primary damage formation and tensile properties of irradiated Cu–Ni binary alloys Journal of Materials Research and Technology Cu–Ni alloy Irradiation damage Point defects Tensile properties Molecular dynamics |
| title | Molecular dynamics simulations of primary damage formation and tensile properties of irradiated Cu–Ni binary alloys |
| title_full | Molecular dynamics simulations of primary damage formation and tensile properties of irradiated Cu–Ni binary alloys |
| title_fullStr | Molecular dynamics simulations of primary damage formation and tensile properties of irradiated Cu–Ni binary alloys |
| title_full_unstemmed | Molecular dynamics simulations of primary damage formation and tensile properties of irradiated Cu–Ni binary alloys |
| title_short | Molecular dynamics simulations of primary damage formation and tensile properties of irradiated Cu–Ni binary alloys |
| title_sort | molecular dynamics simulations of primary damage formation and tensile properties of irradiated cu ni binary alloys |
| topic | Cu–Ni alloy Irradiation damage Point defects Tensile properties Molecular dynamics |
| url | http://www.sciencedirect.com/science/article/pii/S2238785425019684 |
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