By combining molecular dynamics simulations with a modified analytical embedded-atom method potential, the formation, migration and activation energies of Ni self-diffusion in this intermetallic compound were calculated for 5 diffusion mechanisms, next-nearest neighbor jump, [110] 6-jump cycle, straight [100] 6-jump cycle, bent [100] 6-jump cycle and triple-defect diffusion. The results showed that the Ni self-diffusion was dominated by the triple-defect diffusion mechanism since it required the lowest migration or activation energy (2.769eV) of the 5 diffusion mechanisms.

Self-Diffusion of Ni in B2 Type Intermetallic Compound NiAl. G.X.Chen, J.M.Zhang, K.W.Xu: Journal of Alloys and Compounds, 2007, 430[1-2], 102-6