Effect of Al related chemical short-range order on the irradiation resistance of Al0.5CoCrFeNi multi-principal element alloy: A molecular dynamics simulation

GL Li and LJ Yuan and J Li and M Zhang and D Li, MATERIALS TODAY COMMUNICATIONS, 38, 108302 (2024).

DOI: 10.1016/j.mtcomm.2024.108302

Multi-principal element alloys (MPEAs) have received much attention for future nuclear materials due to their exceptional radiation resistance. This work investigated the effect of Al related chemical short-range ordered (CSRO) which caused by its large atomic size in face-centered cubic (FCC) Al0.5CoCrFeNi alloy on its irradiation damage behavior through mixed molecular dynamics and Monte Carlo simulations. The calculation results indicate that the CSRO structure effectively suppresses the generation of point defects during irradiation in Al0.5CoCrFeNi alloy, and this inhibitory effect increases with increasing irradiation energy. The enhanced radiation resistance of CSRO alloy is attributed to the high vacancy formation energy, interstitial atom formation energy, and vacancy migration energy barrier of Al. Moreover, the Al atoms in CSRO alloy can also act as defect barriers, preventing the migration of vacancy defects; The formation energy of interstitial atoms in the CSRO alloy exhibits a strong element dependence, and there is a significant difference in the formation energy of interstitial atoms between different points, which strengthens the hysteresis diffusion effect of MPEAs and further enhances the radiation resistance of MPEAs.

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