Multi-scale simulation of displacement damage of spatially-correlated recoiled atoms in silicon

F Liu and T Wang and H He and YR Bai and T Shi and PA Zhou and CH Chen and CH He and H Zang, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 180, 1157-1170 (2025).

DOI: 10.1080/10420150.2025.2458314

Multi-scale simulations have emerged as a promising tool for modelling displacement damage in silicon in recent years. In the current work, binary collision approximation (BCA), molecular dynamics (MD) and kinetic Monte Carlo (KMC) simulations are employed to systematically investigate the effects of different recoiled atoms on the damage produced by one proton in silicon. The results indicate that approximately 40% of protons reacted in silicon produced two or more recoiled atoms. Furthermore, the number of Frenkel pairs generated by two nearby recoiled atoms is correlated with their energy, relative distance and relative angle. Compared with iron or tungsten, the simultaneous incidence of adjacent atoms in silicon has a smaller impact on the number of Frenkel pairs. The large defect clusters produced during the heat spike hinder the recombination between point defects, resulting in a decrease in the defect recombination rate. Additionally, the types and numbers of defects in the subsequently long-term evolution were discussed. The varieties and numbers of defect cluster might depend on the initial distance between recoiled atoms. These results provide fundamental support to understand radiation damage in silicon.

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