Design kinetic parameters for improved resilience of materials under irradiation

High entropy alloys (HEAs) have captured much attention in recent years due to their conceivably improved radiation resistance compared to pure metals, terminal solid solution alloys and traditional nuclear materials. However, among HEAs, there are millions of design possibilities considering all potential compositions. In this study, we develop criteria to design HEAs with improved radiation resilience taking into consideration defect properties to promote interstitial-vacancy recombination. First, we conduct rate theory calculations on defects followed by Molecular Dynamics (MD) simulations on pure W and W-based multicomponent concentrated alloys. It is found that when the diffusion coefficients for single vacancies and interstitials become similar and the effective migration energies of defects are minimum (maximum diffusivities), defect recombination becomes optimal, and the concentration of defects is significantly reduced. This is supported by MD simulations indicating improved radiation resistance of V- and Cr-based alloys, which satisfy the above-stated criteria. Furthermore, experimental observations also reinforce the proposed approach. This study sheds light on the design criteria for improved radiation resistance and helps material selection without the need of extensive experimental work.