Simulations were made of the potential barrier spectrum for hydrogen atom and vacancy jumps in fcc- and bcc- metals, taking into account the mutual effect of the point defects on the potential barrier spectrum and as a result the effect on complex defect diffusion in bcc- and fcc-metals. The molecular static and the Monte Carlo methods were used. The developed model permitted the determination of a diffusion coefficient of the impurity atom depending on temperature and other parameters. The simulation of point defect random walk in lattice on the basis Monte Carlo method and potential barrier spectrum had gave an impulse toward an understanding of hydrogen motion on the atomic scale in metals, which was required to determine such important parameters as the diffusion coefficient of H. It also aided the understanding of the more complicated behavior of H in realistic metal in comparison with perfect metal.

The Effect of Point Defects Interaction on Hydrogen Atom Diffusion in FCC- and BCC-Metals. L.V.Selezneva, A.V.Nazarov: Defect and Diffusion Forum, 2008, 277, 133-8