Cr-induced fast vacancy cluster formation and high Ni diffusion in concentrated Ni-Fe-Cr alloys

Abstract

We have performed molecular dynamics (MD) simulations on pure Ni, Ni-Cr, Ni-Fe and Ni-Fe-Cr single phase concentrated solid solution systems to elucidate the kinetics of point defects and vacancy cluster formation. We find that diffusion-based vacancy clustering leads to the formation of stacking fault tetrahedra (SFT) in all of these systems. The presence of Cr leads to faster SFT formation and high Ni diffusion in Ni-Cr binary systems than in pure Ni and Ni-Fe binary systems. The same trend is observed for the ternary systems that have high Cr composition. This Cr-induced effect is due to the low Cr migration barrier that first induces vacancy diffusion and later leads to faster clustering and SFT formation. We find that the fast Ni diffusion is also Cr-induced, where the binding of two vacancies provides much lower migration barrier pathways for Ni diffusion. Due to this ‘Cr-effect’, the vacancy-vacancy pair distribution shows higher peaks in Ni-Cr and Ni-Fe-Cr systems than in pure Ni and Ni-Fe binary systems. The low migration barriers of Cr compared to Ni and Fe are confirmed by density functional theory calculations.