Local structure of crystalline and non-crystalline metal-hydrides

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Neutron and X-ray diffraction and reverse Monte Carlo (RMC) simulation were performed on Ni-Zr amorphous alloys to investigate the rearrangement of metal atoms due to the deuterium absorption. The results showed that the Zr-Zr distances slightly increase but the Zr-Ni and Ni-Ni distances remain virtually unchanged after the deuterium absorption. Additionally, the Voronoi polyhedral analysis of the RMC configurations showed that there is not much difference in the local structure around Zr and Ni before and after the deuterium absorption.Moreover, neutron diffraction results showed that V-D distance in α-VDx is independent with x.