The Effect of Point Defects Interaction on Hydrogen Atom Diffusion in FCC- and BCC-Metals

摘要

This work is devoted to simulation of potential barrier spectrum for hydrogen atom and vacancy jumps in fcc- and bee- 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 are used. The developed model allows us to determine 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 MC-method and potential barrier spectrum has gave an impulse toward an understanding of hydrogen motion on the atomic scale in metals, which is required to determine such important parameters as the diffusion coefficient of H. As well it allows us to understand reasons of more complicated behaviour of H in realistic metal in comparison with perfect metal.