Enhanced radiation tolerance of the Ni-Co-Cr-Fe high-entropy alloy as revealed from primary damage

Abstract High-entropy alloys (HEAs) have received much attention for the development of nuclear materials because of their excellent irradiation tolerance. In the present study, the generation and evolution of irradiation-induced defects in the NiCoCrFe HEA were investigated by molecular dynamics (MD) simulations to understand the mechanisms of its irradiation tolerance compared with bulk Ni. The displacement cascades were simulated for the energies of primary knock-on atoms (PKA) ranging from 10 to 50 keV to understand the irradiation resistance in HEAs. In general, there are more displaced atoms produced in the thermal spike phase, but fewer defects survived at the end of the cascades in the NiCoCrFe alloy than in Ni. Both interstitial and vacancy clusters increase in size or number with increasing PKA energy in both materials, but they do so more slowly in the NiCoCrFe HEA. The delayed damage accumulations in the NiCoCrFe HEA are attributed to the high defect recombination caused by the following two mechanisms. First, the enhanced thermal spike and the low thermal conductivity of HEAs for heat dissipation result in the higher efficiency of defect recombination. Furthermore, the substantially small binding energies of interstitial loops in the NiCoCrFe HEA, as compared with those in Ni, are responsible for the delayed interstitial clustering in the NiCoCrFe HEA.