Considering the case of NiAl3 and the unknown diffusion properties of its important cementite-type structure, embedded-atom-method-based atomic-scale simulations were used to make a detailed analysis of its kinetic parameters controlling jump rates, including migration profiles, saddle points and attempt frequencies. The global approach proposed here was made necessary by the intricate coupling between these quantities, which rules out more usual schemes relying on selected transitions. It provides the required material for atomistic simulations of diffusion in low-symmetry ordered phases.

Diffusion in Complex Ordered Alloys - Atomic-Scale Investigation of NiAl3. D.Tingaud, F.Nardou, R.Besson: Physical Review B, 2010, 81[17], 174108