Molecular dynamics simulation study of neutron irradiation damage in hexagonal boron nitride (h-BN)

S Liu and CY Fan and HJ Zhang and XA Liang and CY Chen and L Zhang and WW Wu and J Qiu, RADIATION EFFECTS AND DEFECTS IN SOLIDS (2025).

DOI: 10.1080/10420150.2025.2581618

This study aims to investigate the atomic-scale mechanisms of irradiation damage in hexagonal boron nitride (h-BN) and the effects of neutron irradiation on its microstructure under various conditions. Molecular dynamics simulations are employed to analyze the impact of the neutron incident energy, direction, and flux on the h-BN structure. These results indicate that the aforementioned factors influence both the type and distribution of defects in h-BN. Lower energy neutrons can generate N-vacancies due to the lower displacement threshold energy of the N atoms. The maximum kinetic energy in the collision cascades and lattice-atom displacement are crucial for defect formation. Moreover, increasing flux gradually leads to the formation of an amorphous surface layer, while the deeper regions maintain crystalline order. This observation is consistent with recent experimental results, suggesting that thermal neutron irradiation promotes a transition from sp2 to sp3 hybridization and leads to surface amorphization. These insights provide guidance for the development of radiation resistant neutron detection devices.

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