Molecular dynamics simulations on the evolution of irradiation-induced dislocation loops in FeCoNiCrCu high-entropy alloy

Abstract

High-entropy alloys (HEAs) have received extensive attention due to their excellent irradiation resistance. In this work, the displacement cascade simulations were performed by using the molecular dynamics (MD) method to study the dislocation loop evolution in FeCoNiCrCu HEA. The simulation results showed the dislocation loops evolution in pure Ni were dominated by Frank loops with larger size but lower density, which was caused by the absorption of prismatic dislocation loops by Frank loops. In contrast, prismatic dislocation loops were more prevailing in FeCoNiCrCu HEA with smaller size but higher density, since the interactions between dislocation loops were suppressed in HEA. To figure out the influence of HEA on dislocation loop evolution, the formation energy, interaction energy and mobility were analyzed. It was found that formation energy and interaction energy were basically the same, while the mobility of prismatic dislocation loop in HEA was much lower than that in pure Ni, which was considered as the main reason why the irradiation-induced dislocation loops were more difficult to interact and grow in HEA. The current work provides new insights into understanding the irradiation resistance from micro-mechanism in FeCoNiCrCu HEAs.