MD-simulation of migration of the light interstitial atoms in FCC lattice

An attempt is performed by the method of molecular dynamic with the model pairwise interatomic potentials to find the semi-empirical regularities for dependence of effective activation energy and preexponential factor on the mass of light impurity atoms and on the interaction parameters. The two methods for calculation of diffusion coefficient are used-by the average jump time and by the velocity autocorrelation function, Obtained results are not of activation energy by the molecular-statics method.