An improved kinetic Monte Carlo algorithm for the simulation of atom configuration kinetics in intermetallics was introduced. In kinetic Monte Carlo methods, a set of jump probabilities was computed from energy barriers. In transition state theory the barrier height was the difference between the initial equilibrium state and a saddle point state. It was on the latter that traditional treatments had made the most far-reaching assumptions, mostly making it constant. A more detailed treatment of the saddle point state based on ab initio calculations of the actual jump profiles was proposed and demonstrated in Ni3Al. It was shown in preliminary kinetic Monte Carlo simulations that individually computed saddle point energies make a considerable difference in jump statistics and overall kinetics of the long range order parameter.

Monte-Carlo Simulation of Atom Kinetics in Intermetallics: Correcting the Jump Rates in Ni3Al. M.Leitner, D.Vogtenhuber, W.Pfeiler, W.Püschl: Intermetallics, 2010, 18[5], 1091-8