Atomic diffusion in the L10 ordered phase was investigated using on-the-fly kinetic Monte Carlo simulations. A simple model system of an L10 ordered phase was constructed. Although a simple model system was used, the simulation results revealed quite complex aspects of the atomic diffusion. It was found that the activation energies of both constituent atoms changed significantly depending on the composition and that the correlation factor made the activation energy larger for both atoms. It was also demonstrated that the diffusion anisotropy in the L10 phase which was observed in the experiment was reproduced. The differing diffusion behaviors of the constituent atoms were considered, and the mechanism of diffusion anisotropy of the L10 phase was clarified.

On-The-Fly Kinetic Monte Carlo Simulation of Atomic Diffusion in L10 Structure. K.Sato, S.Takizawa, T.Mohri: Materials Transactions, 2011, 52[3], 391-6