The first molecular dynamics simulation of diffusion mechanisms in ordered stoichiometric Ni3Al with the Finnis–Sinclair interatomic potential was reported. The results showed that Ni atoms diffused mainly through Ni sub-lattices via a vacancy mechanism; Al atoms diffused via both the antistructure bridge and the intra-sub-lattice mechanism. Molecular statics simulations were carried out in order to estimate the migration energy barriers for the elementary jumps and the different diffusion mechanisms with both the embedded atom method and Finnis–Sinclair interatomic potentials. It was proved that the 6-jump cycle mechanism was not energetically favorable because of the high migration energy. Thus, molecular dynamics and molecular statics simulations yielded the same results for the diffusion mechanism in stoichiometric Ni3Al. The Ni diffusion mechanisms obtained here agreed with experimental results and theoretical calculation.

Atomistic Simulations of Diffusion Mechanisms in Stoichiometric Ni3Al. Duan, J.: Journal of Physics - Condensed Matter, 2006, 18[4], 1381-94