Phys. Rev. B 73, 184205 (2006) [6 pages]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 calculationsReceived 11 February 2006; published 25 May 2006 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. © 2006 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.73.184205
DOI:
10.1103/PhysRevB.73.184205
PACS:
61.44.Br, 61.72.Dd, 61.12.Ld, 71.15.Mb
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