Enhanced irradiation tolerance of the body-centered cubic structured FeCrW medium-entropy alloy as revealed from primary damage process

Abstract

Multi-principal element alloys have attracted much attention in the development of nuclear reactor materials due to their potentially excellent irradiation resistance. Here, we employed Molecular Dynamics (MD) simulations to investigate displacement cascades resulting from Primary Knock-on Atoms (PKA) energies ranging from 10 to 50 keV in body-centered cubic structured FeCrW, FeCr and α-Fe. The analysis encompasses irradiation-induced defect generation and evolution, aiming to elucidate mechanism of irradiation tolerance. The simulations results indicate that FeCrW medium-entropy alloys generate more Frenkel defects during the thermal spike stage compared to α-Fe, yet fewer residual defects are observed in FeCrW at the end of the cascade. The suppression of the increase in defects number in FeCrW compared to α-Fe is significantly enhanced with the increasing PKA energies. It is foreseeable that the number of residual defects in FeCrW will be much smaller than that of α-Fe with a dramatic increase of PKA energy, which will be attributed to the improved defect self-self-healing ability in FeCrW. Moreover, the mechanism of enhanced defect self-self-healing is attributed to the size of the defect cluster, the formation and distribution of defects, the enhanced thermal spike, and the chemical disorder caused by the increase in composition leading to low thermal conductivity. The spectral energy density (SED) curves spikes of α-Fe, FeCr and FeCrW reveal an important role in the enhanced phonon scattering in improving defect self-repairing ability due to chemical disorder. Our research provides valuable insights for guiding the development of advanced multi-principal element alloy structural materials in nuclear industry, particularly for the fourth-generation fast reactor.