Nonadiabatic effects in hydrogen diffusion in metals

Abstract

Molecular dynamic simulations for hydrogen diffusion in Pd are performed, using a potential based on the embedded-atom method. It is found that a single adiabatic Born-Oppenheimer potential energy surface cannot reproduce the wave-vector dependence of the quasielastic peak obtained in neutron scattering studies. By incorporating coupling to low-lying electron-hole-pair excitations among the conduction electrons close agreement with the experimental result is obtained. This shows that in some cases one has to go beyond the Born-Oppenheimer approximation in order to characterize correctly the diffusive motion of hydrogen in metals.