Structural and chemical disorder enhance point defect diffusion and atomic transport in Ni3Al-based γ′ phase

Abstract The ordered L12 γ′ Ni3Al intermetallic inclusions are routinely used as strengthening constituents in Ni-based superalloys and recent high-entropy alloys. As there are different metallic elements relative to the alloy matrix, the composition of γ′ phase inclusions usually suffers some variations. In this work, we studied the elemental partition and its influence on atomic transport properties in a model (NiCo)3Al γ′ phase with chemical and structural disorder. Combining the Monte Carlo and molecular static techniques, we first determined the elemental distribution in such compositionally-complexed γ′ phase. The results suggest that Co tends to segregate, which profoundly influences defect energetics and diffusion properties. By modeling thermally activated diffusion by molecular dynamics, we found that chemical disorder induced by Co can enhance vacancy diffusion while significantly suppress diffusion via interstitial atom migration, as compared to the stoichiometric γ′ Ni3Al. We further reveal that these observations are closely related to the defect energetics in these systems. Our results explain the effects of disorder, long- and short-range orders on the diffusion properties in multicomponent intermetallic alloys, which helps to understand the stability and, thus, γ′-phase-assisted strengthening at different conditions including annealing and irradiation.