Role of Ni on the helium diffusion, stability and energetics of vacancy-type clusters in Fe-6.25Cr-3.13Ni (at.%) ternary alloys: From first-principles

Ab initio methods based on DFT are utilized to study the role of Ni addition on the interstitial helium diffusion, energetics and stability of HenVm (n = 0-6, m = 0-4) clusters in austenitic Fe-6.25Cr-3.13Ni (at.%) ternary alloys. The limit vacancy concentration considered in our simulation will be as close to the real irradiation conditions as possible. The presence of Ni obviously hinders the long-range migration of an individual helium between tetrahedral and octahedral interstitials, or between tetrahedral gaps, but greatly promotes the movement between octahedral gaps, and the travel between octahedral (tetrahedral) gaps cannot cross the tetrahedral (octahedral) interstitials. The addition of Ni enhances the attractions between interstitial helium, drives the short-range migration and tends to form small helium bubbles; on the other hand, it seriously hinders the trapping of helium by multiple-vacancies, and reduces the risk of helium bubble nucleation. In addition, the effects of Ni on the stability and energetics of helium vacancy complexes are evaluated, and it is confirmed that Ni improves the stability of the cluster models and enhances the irradiation expansion resistance of the alloy configurations, although it is not conducive to the formation of HenVm clusters. Our findings provide a theoretical reference for understanding the thermal helium desorption spectra and helium-induced embrittlement or hardening under irradiation conditions.