Molecular dynamic simulations of displacement cascades in molybdenum and molybdenum-rhenium alloys
Molybdenum-Rhenium (Mo-Re) alloys are considered core materials for advanced nuclear reactor components due to their excellent mechanical properties, machinability, and resistance to irradiation damage. However, irradiation-induced embrittlement and phase precipitation at high temperatures, along wi...
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Elsevier
2024-12-01
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| Series: | Nuclear Materials and Energy |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352179124002278 |
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| author | Xudong Wang Rongyang Qiu Yankun Dou Yangchun Chen Haipan Xiang Peng Jiang Xinfu He Wen Yang Guangdong Liu Huiqiu Deng |
| author_facet | Xudong Wang Rongyang Qiu Yankun Dou Yangchun Chen Haipan Xiang Peng Jiang Xinfu He Wen Yang Guangdong Liu Huiqiu Deng |
| author_sort | Xudong Wang |
| collection | DOAJ |
| description | Molybdenum-Rhenium (Mo-Re) alloys are considered core materials for advanced nuclear reactor components due to their excellent mechanical properties, machinability, and resistance to irradiation damage. However, irradiation-induced embrittlement and phase precipitation at high temperatures, along with transmutation nuclides, have hindered their broader application. To address this, we developed a Mo-Re interatomic potential using the Finnis-Sinclair formalism, facilitating molecular dynamics simulations to study primary irradiation damage. Systemically primary irradiation damage simulations for Mo and Mo-Re alloys have been performed. It’s found that there were more Frenkel-pair defects produced during the stage of thermal spike in Mo-Re alloys but fewer defects survived at the end of the cascade compared to Mo. In addition, the number of large-size interstitial clusters and dislocation loops was higher in Mo-Re alloys than in pure Mo with the same PKA energy. This is mainly attributed to the fact that Mo-Re alloys have lower thermal conductivity, while the binding energies of interstitial clusters and dislocation loops with sizes less than 100 in Mo-Re alloys are comparable to those of pure Mo, resulting in higher defect composites and larger defect sizes in Mo-Re alloys. These findings provide valuable insights into the primary damage mechanisms in Mo-Re alloys under irradiation, offering a foundation for developing kinetic models to simulate radiation-induced microstructural evolution. |
| format | Article |
| id | doaj-art-d863239c281646d4887f069481d25376 |
| institution | OA Journals |
| issn | 2352-1791 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Nuclear Materials and Energy |
| spelling | doaj-art-d863239c281646d4887f069481d253762025-08-20T01:57:00ZengElsevierNuclear Materials and Energy2352-17912024-12-014110180410.1016/j.nme.2024.101804Molecular dynamic simulations of displacement cascades in molybdenum and molybdenum-rhenium alloysXudong Wang0Rongyang Qiu1Yankun Dou2Yangchun Chen3Haipan Xiang4Peng Jiang5Xinfu He6Wen Yang7Guangdong Liu8Huiqiu Deng9School of Physics and Electronics, Hunan University, Changsha 410082, ChinaSchool of Physics and Electronics, Hunan University, Changsha 410082, China; Corresponding authors.China Institute of Atomic Energy, Beijing 102413, ChinaCollege of Materials Science and Engineering, Hunan University, Changsha 410082, ChinaSchool of Physics and Electronics, Hunan University, Changsha 410082, ChinaSchool of Physics and Electronics, Hunan University, Changsha 410082, ChinaChina Institute of Atomic Energy, Beijing 102413, ChinaChina Institute of Atomic Energy, Beijing 102413, ChinaSchool of Physics and Electronics, Hunan University, Changsha 410082, ChinaSchool of Physics and Electronics, Hunan University, Changsha 410082, China; Corresponding authors.Molybdenum-Rhenium (Mo-Re) alloys are considered core materials for advanced nuclear reactor components due to their excellent mechanical properties, machinability, and resistance to irradiation damage. However, irradiation-induced embrittlement and phase precipitation at high temperatures, along with transmutation nuclides, have hindered their broader application. To address this, we developed a Mo-Re interatomic potential using the Finnis-Sinclair formalism, facilitating molecular dynamics simulations to study primary irradiation damage. Systemically primary irradiation damage simulations for Mo and Mo-Re alloys have been performed. It’s found that there were more Frenkel-pair defects produced during the stage of thermal spike in Mo-Re alloys but fewer defects survived at the end of the cascade compared to Mo. In addition, the number of large-size interstitial clusters and dislocation loops was higher in Mo-Re alloys than in pure Mo with the same PKA energy. This is mainly attributed to the fact that Mo-Re alloys have lower thermal conductivity, while the binding energies of interstitial clusters and dislocation loops with sizes less than 100 in Mo-Re alloys are comparable to those of pure Mo, resulting in higher defect composites and larger defect sizes in Mo-Re alloys. These findings provide valuable insights into the primary damage mechanisms in Mo-Re alloys under irradiation, offering a foundation for developing kinetic models to simulate radiation-induced microstructural evolution.http://www.sciencedirect.com/science/article/pii/S2352179124002278Mo-Re alloysDislocation loopsDisplacement cascadeMolecular dynamics |
| spellingShingle | Xudong Wang Rongyang Qiu Yankun Dou Yangchun Chen Haipan Xiang Peng Jiang Xinfu He Wen Yang Guangdong Liu Huiqiu Deng Molecular dynamic simulations of displacement cascades in molybdenum and molybdenum-rhenium alloys Nuclear Materials and Energy Mo-Re alloys Dislocation loops Displacement cascade Molecular dynamics |
| title | Molecular dynamic simulations of displacement cascades in molybdenum and molybdenum-rhenium alloys |
| title_full | Molecular dynamic simulations of displacement cascades in molybdenum and molybdenum-rhenium alloys |
| title_fullStr | Molecular dynamic simulations of displacement cascades in molybdenum and molybdenum-rhenium alloys |
| title_full_unstemmed | Molecular dynamic simulations of displacement cascades in molybdenum and molybdenum-rhenium alloys |
| title_short | Molecular dynamic simulations of displacement cascades in molybdenum and molybdenum-rhenium alloys |
| title_sort | molecular dynamic simulations of displacement cascades in molybdenum and molybdenum rhenium alloys |
| topic | Mo-Re alloys Dislocation loops Displacement cascade Molecular dynamics |
| url | http://www.sciencedirect.com/science/article/pii/S2352179124002278 |
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