Molecular dynamics simulations of self-interstitials in crystals were performed by using embedded atom method potential functions. The configurations and stress distributions around an interstitial were calculated. The interaction energy between 2 interstitials, in parallel and perpendicular configurations, was calculated as a function of distance. The thermal vibration and migration of dipoles were also investigated by simulation at a constant temperature of 300K. The time evolution of the atomic displacement, and the power spectra, were calculated. A large unstable motion of interstitial atoms was observed when the interstitial migrated. The method could be applied to the simulation of complex-relaxation.

Simulation for Mechanical Relaxation and Interaction of Point Defects. Y.Kogure, T.Kosugi, M.Doyama: Materials Science and Engineering A, 2004, 370[1-2], 100-4