Self-diffusion of Ni in the intermetallic compound Ni3Al

Combining molecular dynamic (MD) simulation with modified analytic embedded-atom method (MAEAM) potential, the defect formation, migration and activation energies of Ni self-diffusion in intermetallic compound Ni3Al have been calculated for five diffusion mechanisms, nearest-neighbor (NN) jump, next-nearest-neighbor (NNN) jump, straight [0 1 0] six-jump cycle (6JC), bent [0 1 0] 6JC and two concerted jumps. The results show that the Ni self-diffusion is dominated by the NN jump since it requires essentially the lowest migration or activation energy (Q=2.511 eV) in the five diffusion mechanisms. This is consistent with the experimental results.