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and TiH
up to 21 GPa by incoherent inelastic neutron scatteringHattori, Takanori; Nakamura, Mitsutaka; Iida, Kazuki*; Machida, Akihiko*; Sano, Asami; Machida, Shinichi*; Arima, Hiroshi*; Oshita, Hidetoshi*; Honda, Takashi*; Ikeda, Kazutaka*; et al.
Physical Review B, 106(13), p.134309_1 - 134309_9, 2022/10
Times Cited Count：0 Percentile：0(Materials Science, Multidisciplinary)Hydrogen vibration excitations of fluorite-type ZrH and TiH were investigated up to 21 GPa and 4 GPa, respectively, by incoherent inelastic neutron scattering experiments. The first excitation energies increased with pressure, as described by the equations 
(meV) = 141.4(2) + 1.02(2)
(GPa) and (meV) = 149.4(1) + 1.21(8)(GPa) for ZrH and TiH, respectively. Coupling with pressure dependence of lattice parameters, the relations between metal-hydrogen distance (
) and are found to be well described by the equations (meV) = 1.62(9)
10
(
(meV) = 1.47(21) 10 
(AA), respectively. The slopes of these curves are much steep compared to the previously reported trend in various fluorite-type metal hydrides at ambient pressure. The hydrogen wave function spreading showed that the local potential field for a hydrogen atom shrinks more intensively than the tetrahedral site. These behavior is likely caused by the rigid metal ion core and the resulting confinement of the hydrogen atom in the narrower potential field at high pressures.
Koizumi, Satoshi; Inami, Toshiya
Macromolecules, 32(17), p.5613 - 5621, 1999/00
Times Cited Count：4 Percentile：23.55(Polymer Science)no abstracts in English
Koizumi, Satoshi
Journal of Chemical Physics, 107(2), p.603 - 612, 1997/07
Times Cited Count：4 Percentile：16.6(Chemistry, Physical)no abstracts in English
; *; *
Progress of Theoretical Physics Supplement, (126), p.223 - 228, 1997/00
no abstracts in English
Hattori, Takanori; Nakamura, Mitsutaka; Iida, Kazuki*; Machida, Akihiko*; Sano, Asami; Machida, Shinichi*; Arima, Hiroshi*; Oshita, Hidetoshi*; Honda, Takashi*; Ikeda, Kazutaka*; et al.
no journal, ,
Recently, the high-pressure state of metal hydrides has attracted much attention due to the discovery of superhydrides with high-
near room temperature under ultra-high pressure. The vibrational state of hydrogen is important to understand the origin of high and to search for materials with higher . Incoherent Inelastic Neutron Scattering (IINS) is a powerful tool to study the vibrational excitations of hydrogen. Therefore, vibrational excitations of various metal hydrides have been investigated, but a unified understanding is still lacking due to the differences in the lattice size and electronic states. Pressure allows us to investigate the nature of the lattice more rationally because the lattice size can be changed continuously. In the present work, we have developed an apparatus for IINS under high pressure, and succeeded in observing vibrational excitations of hydrogen in ZrH and TiH up to 21 GPa. In this talk, we will introduce the principle of IINS, the experiments, and the results obtained.
and TiH up to 21 GPa by incoherent inelastic neutron scatteringHattori, Takanori; Nakamura, Mitsutaka; Iida, Kazuki*; Machida, Akihiko*; Sano, Asami; Machida, Shinichi*; Arima, Hiroshi*; Oshita, Hidetoshi*; Ikeda, Kazutaka*; Otomo, Toshiya*
no journal, ,
Hydrogen vibration excitations of fluorite-type ZrH and TiH were investigated up to 21 GPa and 4 GPa, respectively, by incoherent inelastic neutron scattering experiments. The first excitation energies increased with pressure, as described by the equations (meV) = 141.4(2) + 1.02(2)(GPa) and (meV) = 149.4(1) + 1.21(8)(GPa) for ZrH and TiH, respectively. Coupling with pressure dependence of lattice parameters, the relations between metal-hydrogen distance () and are found to be well described by the equations (meV) = 1.62(9) 10 ((meV) = 1.47(21) 10 (AA), respectively. The slopes of these curves are much steep compared to the previously reported trend in various fluorite-type metal hydrides at ambient pressure. The hydrogen wave function spreading showed that the local potential field for a hydrogen atom shrinks more intensively than the tetrahedral site. These behaviors are likely caused by the rigid metal ion core and the resulting confinement of the hydrogen atom in the narrower potential field at high pressures.
