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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| Main Authors: | , , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2024-12-01
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| Series: | Nuclear Materials and Energy |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352179124002278 |
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| Summary: | 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. |
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| ISSN: | 2352-1791 |