On the lattice gas description of hydrogen in palladium : a molecular dynamics study

The occupations by hydrogen of octahedral and tetrahedral sites in palladium are determined with the simulation model of Gillan (1986). They are in agreement with the predictions of a lattice gas model. The effect of lattice relaxation on the octahedral site energies of hydrogen in palladium alloys is investigated with the damped molecular dynamics technique. The diffusion coefficients of hydrogen in palladium, as determined from the simulations, are used to construct a useful random-walk model for the calculation of diffusion coefficients.