Lattice Location and Density Distribution of Hydrogen in \beta_{1}-V2H

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The lattice location of hydrogen and its spatial density distribution in the tetragonal \beta_{1}-V2H single crystal prepared under tensile stress and the monoclinic \beta_{1}-V2H1.1 single crystal prepared without application of tensile stress have been studied at room temperature by the channelling method utilizing a nuclear reaction 1H(11B,\alpha)\alpha\alpha with a 11B beam of about 2 MeV. In these crystals, H atoms are located at octahedral (O) sites with different distributions over O_{x}, O_{y}, and O_{z} sites. In the tetragonal \beta_{1}-V2H, about 80% of H atoms are located at O_{z} sites, about 10% of them at O_{y} sites and about 10% of them at O_{x} sites. In the monoclinic \beta_{1}-V2H1.1, about 65% of H atoms are located at O_{z} sites, about 20% of them at O_{y} sites and about 15% of them at O_{x} sites. These results support the theoretical prediction that hydrogen preferentially occupies O_{z} sites under tensile stress along the z-axis (c-axis). In both crystals, the HWHM of the spatial density distribution of hydrogen is about 0.35 Å in the [100] direction, whereas it is less than 0.13 Å in the [001] direction on the assumption of the Gaussian distribution. The HWHM in the [110] direction has been measured only in the tetragonal crystal to be about 0.35 Å. These values are much smaller than those hitherto obtained by the neutron diffraction method, and close to the values theoretically calculated for the ground state.
2012-04-15

Lattice Location and Density Distribution of Hydrogen in \beta_{1}-V2H

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