1. Tetrahedral occupancy in the Pd-D system observed by in situ neutron powder diffraction
- Author
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M.P. Pitt and E. MacA. Gray
- Subjects
Diffraction ,Quenching ,Materials science ,Transition metal ,chemistry ,Hydrogen ,Deuterium ,Neutron diffraction ,Analytical chemistry ,General Physics and Astronomy ,chemistry.chemical_element ,Supercritical fluid ,Palladium - Abstract
The crystallography of the Pd-Dx system has been studied by in situ neutron powder diffraction at 309 °C, in the supercritical region, and, after quenching in the pure β phase to 50 °C, in the two-phase region at 50 °C. Rietveld profile analysis of the supercritical diffraction patterns showed that 14% of D interstitials were occupying tetrahedral interstices, in sharp contrast to previous studies at lower temperatures. Tetrahedral occupancy was maintained through the two-phase region at 50 °C. These results are discussed in the light of first-principles total-energy calculations of hydrogen states in palladium.
- Published
- 2003
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