Structure of amorphous LaNi5D3.3 studied by neutron and X-ray diffraction

Abstract In situ neutron and X-ray diffraction measurements in a D2 gas atmosphere at a constant pressure of 1 MPa were performed on amorphous LaNi5D3.3, which was prepared by mechanical alloying in a D2 gas atmosphere. Reverse Monte Carlo (RMC) simulation based on the neutron and X-ray diffraction data was applied to construct a three-dimensional atomic arrangement of this amorphous alloy. The RMC model shows that more than 90% of the deuterium atoms occupy tetrahedral sites consisting of La and/or Ni atoms. Furthermore, the local environments around the Ni and La atoms were investigated by Voronoi polyhedral analysis of the RMC configuration of the metal atoms. The results show the presence of a number of prismatic-like polyhedra around a Ni atom.