A systematic microscopic approach to diffusion for intermetallic alloys using accelerated molecular dynamics was presented. On-the-fly kinetic Monte Carlo was combined with an efficient search to find the saddle-points exiting a valley, based on energetics from the embedded atom method. With this technique, the tracer diffusivities, migration energies, short-range order and long-range order were computed as a function of composition and temperature for examples of moderately ordered (Cu3Au), weakly ordered (Au-Ag) and weakly clustered (Cu-Ni) alloys. It was found that, away from any critical temperature, the calculations produced reliable results, but when critical behavior dominated the approach was overcome by critical fluctuations.

Calculations of Diffusion in FCC Binary Alloys using On-The-Fly Kinetic Monte Carlo. E.A.Bleda, X.Gao, M.S.Daw: Computational Materials Science, 2008, 43[4], 608-15