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  • Deuterium occupation of tetrahedral sites in palladium

    Author(s)
    McLennan, KG
    Gray, E MacA
    Dobson, JF
    Griffith University Author(s)
    Dobson, John F.
    Gray, Evan M.
    McLennan, Keith G.
    Year published
    2008
    Metadata
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    Abstract
    The long-standing controversy over the occupation by hydrogen of tetrahedral interstices in palladium has been addressed experimentally and theoretically. Using the highest resolution neutron powder diffractometer available, diffraction profiles were recorded from single-phase samples obtained by loading Pd with deuterium in situ at 310 ì at D2 pressures up to 90 bar. Rietveld profile analysis showed that a model including tetrahedral occupancy was necessary to properly fit the experimental diffraction profiles. The maximum absolute tetrahedral occupancy was found at a deuterium-to-metal atomic ratio of 0.6, where about ...
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    The long-standing controversy over the occupation by hydrogen of tetrahedral interstices in palladium has been addressed experimentally and theoretically. Using the highest resolution neutron powder diffractometer available, diffraction profiles were recorded from single-phase samples obtained by loading Pd with deuterium in situ at 310 ì at D2 pressures up to 90 bar. Rietveld profile analysis showed that a model including tetrahedral occupancy was necessary to properly fit the experimental diffraction profiles. The maximum absolute tetrahedral occupancy was found at a deuterium-to-metal atomic ratio of 0.6, where about one-third of all D atoms were in tetrahedral sites. At the lowest and highest D concentration, the tetrahedral fraction approached zero. The energy of formation was calculated, based on density-functional theory, for numerous configurations of octahedral and tetrahedral interstitials in a supercell, which modeled stoichiometries Pd8Hn such that n=1,2, . . .8. For Pd8H3, the minimum formation energy was found with 1-2 tetrahedral atoms. For all other stoichiometries, the minimum formation energy was 0-1 tetrahedral atoms. Thus, the calculations are in excellent qualitative agreement with experiment and support the reality of tetrahedral occupancy.
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    Journal Title
    Physical Review B (Condensed Matter and Materials Physics)
    Volume
    78
    Issue
    1
    DOI
    https://doi.org/10.1103/PhysRevB.78.014104
    Subject
    Physical Sciences
    Chemical Sciences
    Engineering
    Publication URI
    http://hdl.handle.net/10072/21823
    Collection
    • Journal articles

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