Molecular-dynamics-based characterization and comparison of the radiation damage properties of three polytypes of cubic BC3

E Kishor and N Swaminathan, SADHANA-ACADEMY PROCEEDINGS IN ENGINEERING SCIENCES, 45, 161 (2020).

DOI: 10.1007/s12046-020-01396-0

Boron (B-10)-based materials such as boron carbide (B4C) are used in control rods of the nuclear reactors because of their high neutron capture cross section and resistance to thermal and chemical degradation. There is an interest to consider other materials that may serve this purpose. In particular, boron-doped diamonds are prospective candidates as they are known to have excellent mechanical strength. In this work, molecular dynamics (MD) simulations are used to characterize and compare the basic radiation damage properties of boron-doped diamond with the stoichiometric formula BC3. Only cubic structures of BC3 were considered since the experimentally synthesized structure (as per existing literature) was cubic. The basic radiation damage properties compared include threshold displacement energy, primary damage and defect cluster analysis. In addition, the propensity of the material to amorphize under radiation (RIA -radiation-induced amorphization) was also analysed. It was found that the three materials had very similar threshold displacement energies and hence responded to radiation damage in an identical manner. Furthermore, it was seen that none of them were as favourable as the commonly used B4C, as all of them amorphized at lower doses. Consequently, it is concluded that BC3, while having excellent mechanical properties, may not have good radiation resistance.

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