Abstract

ABSTRACTBased on realistic many-body potentials molecular-dynamics simulations are carried out for PdH0.03 and NbH0.02. The H motion is investigated at two different temperatures, T = 300 and 600K, paying attention to the vibrational and diffusive motion. We find that the motion of H in Nb, a bcc metal, is more complicated than in Pd, a fee metal, and the differences are discussed. When detailed comparison is made with quasielastic neutron scattering data for H in Pd at 600K, we argue that in order to characterize the diffusion correctly, one has to include nonadiabatic effects.

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