Monte Carlo simulation of hydrogen diffusion in metal and alloys

Abstract

Monte Carlo simulations of diffusion in a lattice gas with both long-range (mean-field) and short-range interactions are presented. Deviations from the conventional site-blocking model are observed, in agreement with experimental data for hydrogen diffusion in Pd. Simulations of multi-site lattice gases, with site-dependent jump frequencies, are also presented and compared with a generalised site-blocking model. It is found that this model can be applied for hydrogen diffusion in metallic alloys up to a concentration of about c=0.3 (i.e. 30% of the sites are occupied).