Molecular dynamics simulation of phase change in the annealing behavior of irradiated beryllium oxide

XW Zhou and J Zhang and MD Hou and ML Liu and SC Zhang and HX Gao and RZ Liu and B Liu and YP Tang and L Shi, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 065002 (2025).

DOI: 10.1088/1361-651X/adeffc

The irradiation behavior of beryllium oxide (BeO) provides key information for the design of novel nuclear reactor. The post- irradiation annealing microbehavior of BeO was studied via molecular dynamics (MD) simulation method and compared with previous literature results. It was found that during annealing process, the irradiated BeO would have amorphous-to-crystallization phase transition. Moreover, beta-BeO was appeared during annealing process and 10% (mass percent) could be reached. It was the first time to report the phenomenon of amorphous to beta-BeO transformation during BeO annealing, and the mechanism of the transformation was discussed as well. Simulation results showed that the annealing process was also a process of reducing internal stress and potential energy of the system. The MD simulation results were of great significance for the understanding the evolution behavior of BeO materials after irradiation, which presented a foundational reference for the materials irradiation annealing with MD in the future.

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