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Location and energy of interstitial hydrogen in the 1/1 approximant W-TiZrNi of the icosahedral TiZrNi quasicrystal: Rietveld refinement of x-ray and neutron diffraction data and density-functional calculations

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Title: Location and energy of interstitial hydrogen in the 1/1 approximant W-TiZrNi of the icosahedral TiZrNi quasicrystal: Rietveld refinement of x-ray and neutron diffraction data and density-functional calculations
Creators: Hennig, R. G.; Majzoub, E. H.; Kelton, K. F.
Issue Date: 2006-05-25
Publisher: American Physical Society
Citation: R. G. Hennig, E. H. Majzoub, K. F. Kelton, "Location and energy of interstitial hydrogen in the 1/1 approximant W-TiZrNi of the icosahedral TiZrNi quasicrystal: Rietveld refinement of x-ray and neutron diffraction data and density-functional calculations," Physical Review B 73, no. 18 (2006), doi:10.1103/PhysRevB.73.184205
DOI: 10.1103/PhysRevB.73.184205
Abstract: We present a determination of hydrogen sites in the 1/1 approximant structure of the icosahedral TiZrNi quasicrystal. A Rietveld refinement of neutron and x-ray diffraction data determines the locations of interstitial hydrogen atoms. Density-functional methods calculate the energy of hydrogen on all possible interstitial sites. The Rietveld refinement shows that the hydrogen atoms are preferentially located in the two lowest-energy sites. The filling of the remaining hydrogen sites is dominated by the repulsive hydrogen-hydrogen interaction at short distances.
ISSN: 1550-235X
URI: http://hdl.handle.net/1811/48001
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