Pressure dependent hydrogen diffusion in the intermetallic compound Fe0.5Ti0.5

The Green's function technique is used in the scattering matrix formalism to compute the mean square displacement (MSD) of hydrogen interstitials and the reaction coordinate technique is used to calculate the hydrogen diffusion parameters in the intermetallic compound Fe0.5Ti0.5 from normal pressure to 2.5 GPa pressure for low concentration of hydrogen. The MSD of the metal atoms surrounding the interstitial are found to be smaller than those of the host crystal in agreement with NbHx. The diffusion of hydrogen into the alloy is found to decrease with increase in pressure as experimentally observed in PdHx. (orig.)