A systematic microscopic approach to diffusion for intermetallic alloys, using accelerated molecular dynamics, was presented. On-the-fly kinetic Monte Carlo methods were combined with an efficient saddle-point search to find the saddle-points exiting a valley, based upon energetics from the embedded atom method. Via this technique, the tracer diffusivities, migration energies, short-range order and long-range order were calculated as a function of composition and temperature for the 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 predominated, the approach was defeated 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