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• W2118573955 abstract "We present a determination of hydrogen sites in the $1∕1$ approximant structure of the icosahedral $mathrm{TiZrNi}$ 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." @default.
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• W2118573955 date "2006-05-25" @default.
• W2118573955 modified "2023-09-25" @default.
• W2118573955 title "Location and energy of interstitial hydrogen in the1∕1approximantW-TiZrNiof the icosahedralTiZrNiquasicrystal: Rietveld refinement of x-ray and neutron diffraction data and density-functional calculations" @default.
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• W2118573955 doi "https://doi.org/10.1103/physrevb.73.184205" @default.
• W2118573955 hasPublicationYear "2006" @default.
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