Role of interface on irradiation damage of Cu-diamond composites using classical molecular dynamics simulations

Cu-diamond composites have been proposed as a candidate thermal management material for spacecraft electronics. Nevertheless, irradiation effects on the composites remain poorly understood at present. Here we focus on investigating the influence of Cu-diamond interfaces (CDIs) on energetic displacement cascades using atomistic simulations. Results show that a primary knock-on atom of Cu (PKA-Cu) can induce more significant damage than a PKA-C. Under almost all circumstances, the statistically averaged fraction of surviving interstitials is not only lower than that of vacancies but also no more than 1. Because of the unique nature in the mobility and interactions with CDIs, Cu interstitials exhibit the lowest concentration among all defects in most cases. The high residual rate of displaced defects in diamond makes it relatively difficult to heal. The structural damage is mainly manifested in a short-range disorder of diamond and a long-range disorder of Cu after irradiation. At elevated temperatures, the atomic displacement region may form compact chain-like defects to restrain lattice loosening. Despite the above, CDIs could act as effective sinks to facilitate the recombination and/or annihilation of irradiation-induced defects in all scenarios. This study provides an important insight into the understanding of the microscopic evolution of irradiation defects for the composites.

Automated summary

This study investigated the influence of Cu-diamond interfaces (CDIs) on energetic displacement cascades using atomistic simulations. The results showed that Cu interstitials exhibit the lowest concentration among all defects in most cases and Cu-diamond interfaces could act as effective sinks to facilitate the recombination and/or annihilation of irradiation-induced defects in all scenarios. The study provides important insights into the understanding of the microscopic evolution of irradiation defects for Cu-diamond composites.