Rietveld analysis of neutron powder diffraction of Mg6Pd alloy at various hydriding stages

The evolution of the crystal structure of Mg6Pd alloy, synthesized by ball milling, was investigated by simultaneous Rietveld refinement of neutron and X-ray powder diffraction. Samples with different deuterium contents were measured, corresponding to reaction end-products of proposed hydrogenation step. After full hydrogenation, Mg6Pd alloy transforms to MgPd alloy and MgD2. Increases in lattice parameters of MgPd alloy agrees well with measured hydrogen capacities. There are some evidences that at each hydrogenation step in magnesium alloys, magnesium atoms with high values of thermal parameters are the ones that will form magnesium hydride upon hydrogenation. Magnesium hydride phases presented a high level of strain which could be related to the important hysteresis in the pressure-composition isotherm curve.