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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2006-05-25

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American Physical Society

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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.

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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