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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 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.
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 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.
Molecular dynamic simulations of displacement cascades in molybdenum and molybdenum-rhenium alloys
Xudong Wang (author) / Rongyang Qiu (author) / Yankun Dou (author) / Yangchun Chen (author) / Haipan Xiang (author) / Peng Jiang (author) / Xinfu He (author) / Wen Yang (author) / Guangdong Liu (author) / Huiqiu Deng (author)
2024
Article (Journal)
Electronic Resource
Unknown
Metadata by DOAJ is licensed under CC BY-SA 1.0
Molecular dynamic simulations of displacement cascades in molybdenum and molybdenum-rhenium alloys
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