By combining molecular dynamic simulations with a modified analytical embedded-atom method potential, the defect formation, migration and activation energies of Ni self-diffusion in intermetallic compound Ni3Al were calculated for five diffusion mechanisms, nearest-neighbor jump, next-nearest-neighbor jump, straight [010] six-jump cycle, bent [010] six-jump cycle and two concerted jumps. The results showed that the Ni self-diffusion was dominated by the nearest-neighbor jumps since it requires essentially the lowest migration or activation energy (Q = 2.511eV) in the five diffusion mechanisms. This was consistent with experimental results.

Self-Diffusion of Ni in the Intermetallic Compound Ni3Al. Chen, G.X., Wang, D.D., Zhang, J.M., Huo, H.P., Xu, K.W.: Physica B, 2008, 403[19-20], 3538-42