Structural study of amorphous LaNi5Dx: In situ neutron and X-ray diffraction experiments in deuterium gas

In situ neutron and X-ray diffraction measurements at various D2 pressures up to 2.28 MPa were performed on amorphous LaNi5Dx prepared by mechanical alloying in D2 gas. Reverse Monte Carlo (RMC) simulation based on the neutron and X-ray diffraction data was performed to construct a three-dimensional atomic model of these amorphous alloys. The RMC models show that more than 90% of the deuterium atoms occupy tetrahedral sites consisting of La and/or Ni atoms. Moreover, most occupy the 2Ni + 2La and 3Ni + La tetrahedral sites.