Atom configurations in Pd–Au and Pd–Au–D alloys: A neutron total scattering and Reverse Monte Carlo study Original Research Article

The effect of the alloying elements on the distribution of deuterium in Pd–Au has been investigated by total neutron scattering. The data are analyzed by Reverse Monte Carlo modeling in order to assess the type of interstitial sites occupied with deuterium and how this is correlated with the distribution of the Pd and Au atoms on the host metal lattice. The results show that in Pd–Au alloys deuterium occupies both octahedral and tetrahedral interstitial sites: the overall occupancy of tetrahedral sites increases with increasing Au content and decreasing overall D content. Short-range ordering (SRO) is identified in the D occupancy of interstitial sites in the sample with higher Au content. Indications of SRO and D-induced reorganization in the metal lattice are discussed.