Kinetic Monte Carlo simulations of atomic diffusion in the Ti-Al system were performed by using activation energies calculated by means of embedded atom methods. The activation energies depended strongly upon the atomic species occupying the four atomic sites which were located nearest to the saddle point in the fcc lattice. It was found, however, that the configuration of atoms on the other sites surrounding the jumping atom played an essential role in the atomic ordering process. An unsuccessful attempt was made to reproduce the formation of ordered nuclei by using activation energies which depended only upon the configuration of the nearest four atoms. By introducing a correction term into the activation energies which took account of the contribution of nearest neighbor atoms of the migrating atom, the growth of ordered embryos could be simulated.

A Kinetic Monte Carlo Simulation of Ordering Process in Ti-Al System. K.Sato, S.Takizawa, S.Miura, T.Mohri: Journal of the Physical Society of Japan, 2009, 78[11], 114003