Hattori, 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
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.
Nishida, Akemi; Murakami, Takahiro*; Satoda, Akira*; Asano, Yuya*; Guo, Z. H.*; Oshima, Masami*; Matsukawa, Keisuke*; Nakajima, Norihiro
Transactions of 26th International Conference on Structural Mechanics in Reactor Technology (SMiRT-26) (Internet), 10 Pages, 2022/07
no abstracts in English
Wang, X.*; Tang, X.*; Zhang, P.*; Wang, Y.*; Gao, D.*; Liu, J.*; Hui, K.*; Wang, Y.*; Dong, X.*; Hattori, Takanori; et al.
Journal of Physical Chemistry Letters (Internet), 12(50), p.12055 - 12061, 2021/12
Substituted polyacetylene is expected to improve the chemical stability, physical properties, and additional functions of the polyacetylene backbones, but its diversity is very limited. Here, by applying external pressure on solid acetylenedicarboxylic acid, we report the first crystalline poly-dicarboxylacetylene with every carbon on the trans-polyacetylene backbone bonded to a carboxyl group, which is very hard to synthesize by traditional methods. This unique structure combines the extremely high content of carbonyl groups and high conductivity of a polyacetylene backbone, which exhibits a high specific capacity and excellent cycling/rate performance as a Li-ion battery (LIB) anode. We present a completely functionalized crystalline polyacetylene and provide a high-pressure solution for the synthesis of polymeric LIB materials and other polymeric materials with a high content of active groups.
Iizuka, Riko*; Goto, Hirotada*; Shito, Chikara*; Fukuyama, Ko*; Mori, Yuichiro*; Hattori, Takanori; Sano, Asami; Funakoshi, Kenichi*; Kagi, Hiroyuki*
Scientific Reports (Internet), 11(1), p.12632_1 - 12632_10, 2021/06
The Earth's core consist of Fe-Ni alloy with some light elements (H, C, O, Si, S etc.). Hydrogen (H) is the most abundant element in the universe and one of the promising candidates. In this study, we have investigated the effects of sulfur(S) on hydrogenation of iron-hydrous silicate system containing saturated water in the ideal composition of the primitive Earth. We observed a series of phase transitions of Fe, dehydration of the hydrous mineral, and formation of olivine and enstatite with increasing temperature. The FeS formed as the coexisting phase of Fe under high-pressure and temperature condition, but its unit cell volume did not increase, suggesting that FeS is hardly hydrogenated. Recovered samples exhibited that H and S can be incorporated into solid Fe, which lowers the melting temperature as Fe(H)-FeS system. No detection of other light elements (C, O, Si) in solid Fe suggests that they dissolve into molten iron hydride and/or FeS in the later process of Earth's core-mantle differentiation.
Yamamoto, Genichiro*; Kyono, Atsushi*; Abe, Jun*; Sano, Asami; Hattori, Takanori
Journal of Mineralogical and Petrological Sciences, 116(2), p.96 - 103, 2021/04
Neutron diffraction, Raman spectroscopy, and thermal analysis were performed to investigate the composition, structure, and formation conditions of the magnesium carbonate hydrate nesquehonite. The time-of-flight neutron diffraction revealed the crystal structure of the monoclinic space group 2 with lattice parameters of =7.72100(12)=5.37518(7)=12.1430(3)=90.165(4), in which two deuterium atoms are coordinated to the O1, O2, and O6 atoms to form water molecules. The three water molecules in the structure suggests the structural formula of the nesquehonite should be MgCO 3HO rather than Mg(HCO)(OH) 2HO.
Sano, Asami; Kakizawa, Sho*; Shito, Chikara*; Hattori, Takanori; Machida, Shinichi*; Abe, Jun*; Funakoshi, Kenichi*; Kagi, Hiroyuki*
High Pressure Research, 41(1), p.65 - 74, 2021/03
We applied Kawai-type multi-anvil assemblies (MA6-8) for time-of-flight neutron-diffraction experiments to achieve high pressures and high temperatures simultaneously. To achieve sufficient signal intensities, the angular access to the sample was enlarged using slits and tapers on the first-stage anvils. Using SiC-binder sintered diamond for the second-stage anvils that transmits neutrons, sufficient signal intensities were achieved at a high-pressure of 23.1 GPa. A high-temperature experiment was also conducted at 16.2 GPa and 973 K, validating the use of tungsten carbide for the second-stage anvils. The present study reveals the capability of the MA6-8 cells in neutron-diffraction experiments to attain pressures and temperatures beyond the limits of the conventional MA6-6 cells used in the high-pressure neutron diffractometer PLANET at the MLF, J-PARC.
Nakano, Satoshi*; Sano, Asami; Hattori, Takanori; Machida, Shinichi*; Komatsu, Kazuki*; Fujihisa, Hiroshi*; Yamawaki, Hiroshi*; Goto, Yoshito*; Kikegawa, Takumi*
Inorganic Chemistry, 60(5), p.3065 - 3073, 2021/03
X-ray and neutron diffraction analyses of ammonia borane were conducted at ambient and high pressures. The H-H distance in dihydrogen bonds was shorter than twice the van der Waals radius (2.4 ). The half of the dihydrogen bonds were broken on phase transition from AP to the first high pressure phase (HP1) at approximately 1.2 GPa as revealed by an increase in the H-H distances. On further pressure increase, all of the H-H distances became shorter than 2.4 again, implying the pressure-induced reformation of the dihydrogen bonds. Furthermore, the HP1 transformed to the second one with the structure of (Z = 2) at about 11 GPa. In this phase transition, the inclination of the molecule axis became larger and the number of types of dihydrogen bonds increased from 6 to 11. Just before the third transition at 18.9 GPa, the shortest dihydrogen bond decreased to 1.65 . The present study experimentally first confirmed the breakage and reformation of the dihydrogen bonds by the structural change under pressure.
Miao, P.*; Tan, Z.*; Lee, S. H.*; Ishikawa, Yoshihisa*; Torii, Shuki*; Yonemura, Masao*; Koda, Akihiro*; Komatsu, Kazuki*; Machida, Shinichi*; Sano, Asami; et al.
Physical Review B, 103(9), p.094302_1 - 094302_18, 2021/03
The layered perovskite PrBaCoO demonstrates a strong negative thermal expansion (NTE) which holds potential for being fabricated into composites with zero thermal expansion. The NTE was found to be intimately associated with the spontaneous magnetic ordering, known as magneto-volume effect (MVE). Here we report with compelling evidences that the continuous-like MVE in PrBaCoO is intrinsically of discontinuous character, originating from an magnetoelectric transition from an antiferromagnetic insulating large-volume (AFILV) phase to a ferromagnetic less-insulating small-volume (FLISV) phase. Furthermore, the magnetoelectric effect (ME) shows high sensitivity to multiple external stimuli such as temperature, carrier doping, hydrostatic pressure, magnetic field etc. In contrast to the well-known ME such as colossal magnetoresistance and multi-ferroic effect which involve symmetry breaking of crystal structure, the ME in the cobaltite is purely isostructural. Our discovery provides a new path way to realizing the ME as well as the NTE, which may find applications in new techniques.
Kong, L.*; Gong, J.*; Hu, Q.*; Capitani, F.*; Celeste, A.*; Hattori, Takanori; Sano, Asami; Li, N.*; Yang, W.*; Liu, G.*; et al.
Advanced Functional Materials, 31(9), p.2009131_1 - 2009131_12, 2021/02
The soft nature of organic-inorganic halide perovskites renders their lattice particularly tunable to external stimuli such as pressure, undoubtedly offering an effective way to modify their structure for extraordinary optoelectronic properties. However, these soft materials meanwhile feature a general characteristic that even a very mild pressure will lead to detrimental lattice distortion and weaken the critical light-matter interaction, thereby triggering the performance degradation. Here, using the methylammonium lead iodide as a representative exploratory platform, we observed the pressure-driven lattice disorder can be significantly suppressed via hydrogen isotope effect, which is crucial for better optical and mechanical properties previously unattainable.
Mori, Yuichiro*; Kagi, Hiroyuki*; Kakizawa, Sho*; Komatsu, Kazuki*; Shito, Chikara*; Iizuka, Riko*; Aoki, Katsutoshi*; Hattori, Takanori; Sano, Asami; Funakoshi, Kenichi*; et al.
Journal of Mineralogical and Petrological Sciences, 116(6), p.309 - 313, 2021/00
The Earth's core is believed to contain some light elements because it is 10% less dense than pure Fe under the corresponding pressure and temperature conditions. Hydrogen, a promising candidate among light elements, has phase relations and physical properties that have been investigated mainly for the Fe-H system. This study specifically examined an Fe-Si-H system using in-situ neutron diffraction experiments to investigate the site occupancy of deuterium of hcp-FezSi hydride at 14.7 GPa and 800 K. Results of Rietveld refinement indicate hcp-FeSi hydride as having deuterium (D) occupancy of 0.24(2) exclusively at the interstitial octahedral site in the hcp lattice. The effect on the site occupancy of D by addition of 2.6 wt% Si into Fe (FeSi) was negligible compared to results obtained from an earlier study of an Fe-D system (Machida et al., 2019).
Zhang, P.*; Tang, X.*; Wang, Y.*; Wang, X.*; Gao, D.*; Li, Y.*; Zheng, H.*; Wang, Y.*; Wang, X.*; Fu, R.*; et al.
Journal of the American Chemical Society, 142(41), p.17662 - 17669, 2020/10
Solid-state topochemical polymerization (SSTP) is a promising method to construct functional crystalline polymeric materials, but in contrast to various reactions that happen in solution, only very limited types of SSTP reactions are reported. Diels-Alder (DA) and dehydro-DA (DDA) reactions are textbook reactions for preparing six-membered rings in solution but are scarcely seen in solid-state synthesis. Here, using multiple cutting-edge techniques, we demonstrate that the solid 1,4-diphenylbutadiyne (DPB) undergoes a DDA reaction under 10-20 GPa with the phenyl as the dienophile. The crystal structure at the critical pressure shows that this reaction is "distance-selected". The distance of 3.2 between the phenyl and the phenylethynyl facilitates the DDA reaction, while the distances for other DDA and 1,4-addition reactions are too large to allow the bonding. The obtained products are crystalline armchair graphitic nanoribbons, and hence our studies open a new route to construct the crystalline carbon materials with atomic-scale control.
Hattori, Takanori; Sano, Asami; Machida, Shinichi*; Ouchi, Keiichi*; Kira, Hiroshi*; Abe, Jun*; Funakoshi, Kenichi*
High Pressure Research, 40(3), p.325 - 338, 2020/09
To understand the practical effects of pressure-transmitting media (PTM) on neutron diffraction using Paris-Edinburgh presses, diffraction patterns of MgO were collected to approximately 20 GPa using PTMs of Pb, AgCl, 4:1 methano-ethanol (ME) mixture with and without heating, N, and Ar. Hydrostaticity in the sample chamber estimated from the MgO 220 peak width improves in the order of Pb, AgCl, Ar, ME mixture, N, and the heated ME mixture. Unlike previous results using a diamond anvil cell, the unheated ME mixture is superior to Ar even after freezing, probably due to the cup on the anvil face. Considering these results and the sizable coherent scattering of Ne, which would show good hydrostaticity, we conclude that the ME mixture (preferably the heated one) is the best PTM in neutron experiments up to 20 GPa, while Ar can be substituted when a sample is reactive to alcohols.
Akahama, Yuichi*; Miyakawa, Masashi*; Taniguchi, Takashi*; Sano, Asami; Machida, Shinichi*; Hattori, Takanori
Journal of Chemical Physics, 153(1), p.014704_1 - 014704_5, 2020/07
The structure refinement of black phosphorus was performed at pressures of up to 3.2 GPa at room temperature by powder neutron diffraction techniques. The bond lengths and bond angles between the phosphorus atoms at pressures were precisely determined and confirmed to be consistent with those of the previous single crystal X-ray analysis [Brown and Randqvist, Acta Cryst. 19, 684 (1965)]. Although lattice parameters exhibited an anisotropic compressibility, the covalent P1-P2 and P1-P3 bond lengths were almost independent of pressure and only the P3-P1-P2 bond angle was reduced significantly. On the basis of our results, the significant discrepancy in the bond length reported by Cartz et al. [J. Chem. Phys. 71, 1718 (1979)] has been solved. Our structural data will contribute to the elucidation of the Dirac semimetal state of black phosphorus under high pressure.
Saito, Hiroyuki*; Machida, Akihiko*; Hattori, Takanori; Sano, Asami; Funakoshi, Kenichi*; Sato, Toyoto*; Orimo, Shinichi*; Aoki, Katsutoshi*
Physica B; Condensed Matter, 587, p.412153_1 - 412153_6, 2020/06
The site occupancy of deuterium (D) atoms in face-centered-cubic nickel (fcc Ni) was measured along a cooling path from 1073 to 300 K at an initial pressure of 3.36 GPa via in situ neutron powder diffraction. Deuterium atoms predominantly occupy the octahedral (O) sites and slightly occupy the tetrahedral (T) sites of the fcc metal lattice. The O-site occupancy increases from 0.4 to 0.85 as the temperature is lowered from 1073 to 300 K. Meanwhile, the T-site occupancy remains c.a. 0.02. The temperature-independent behavior of the T-site occupancy is unusual, and its process is not yet understood. From the linear relation between the expanded lattice volume and D content, a D-induced volume expansion of 2.09(13) atom was obtained. This value is in agreement with the values of 2.14-2.2 atom previously reported for Ni and Ni Fe alloy.
Nagashima, Mariko*; Armbruster, T.*; Akasaka, Masahide*; Sano, Asami; Nishio-Hamane, Daisuke*; Malsy, A.*; Imaoka, Teruyoshi*; Nakashima, Kazuo*
Physics and Chemistry of Minerals, 47(6), p.29_1 - 29_18, 2020/06
Three non-metamict chevkinite-subgroup minerals, from Cape Ashizuri, Japan, Tangir Valley, Diamar District, Pakistan and Haramosh Mts., Skardu district, Pakistan, were studied by crystal chemical techniques. Powder X-ray diffraction and transmission electron microscopic observations confirmed well crystalline samples. Electron-microprobe analyses indicated the general composition known for chevkinite-(Ce). Site scattering values determined by single-crystal X-ray structure refinements suggested assignment of subordinate Nb to the octahedral M3 and M4 sites, minor Th to M1 for the Ashizuri sample and minor Mg to M1 for both samples from Pakistan. Neutron time-of-flight powder diffraction studies were applied to determine the Ti/Fe distribution among octahedral sites for all samples and Mossbauer spectroscopy served for the Fe valence assignment at the four octahedral sites. The dominant iron valence at M1 of the Haramosh sample is ferric whereas for samples Nos. 1 and 2 iron is ferrous.
Saito, Hiroyuki*; Machida, Akihiko*; Iizuka, Riko*; Hattori, Takanori; Sano, Asami; Funakoshi, Kenichi*; Sato, Toyoto*; Orimo, Shinichi*; Aoki, Katsutoshi*
Scientific Reports (Internet), 10, p.9934_1 - 9934_8, 2020/06
Neutron powder diffraction profiles were collected for iron deuteride (FeDx) while the temperature decreased from 1023 to 300 K for a pressure range of 4-6 GPa. The ' deuteride with a double hexagonal close-packed (dhcp) structure, which coexisted with other stable or metastable deutrides at each temperature and pressure condition, formed solid solutions with a composition of FeD at 673 K and 6.1 GPa and FeD at 603 K and 4.8 GPa. Upon stepwise cooling to 300 K, the D-content x increased to a stoichiometric value of 1.0 to form monodeuteride FeD. In the dhcp FeD at 300 K and 4.2 GPa, dissolved D atoms fully occupied the octahedral interstitial sites, slightly displaced from the octahedral centers in the dhcp metal lattice, and the dhcp sequence of close-packed Fe planes contained hcp-stacking faults at 12%. Magnetic moments with 2.11 0.06 B/Fe-atom aligned ferromagnetically in parallel on the Fe planes.
Komatsu, Kazuki*; Klotz, S.*; Machida, Shinichi*; Sano, Asami; Hattori, Takanori; Kagi, Hiroyuki*
Proceedings of the National Academy of Sciences of the United States of America, 117(12), p.6356 - 6361, 2020/03
Above 2 GPa the phase diagram of water simplifies considerably and exhibits only two solid phases up to 60 GPa, ice VII and ice VIII. The two phases are related to each other by hydrogen ordering, with the oxygen sub-lattice being essentially the same. Here we present neutron diffraction data to 15 GPa which reveal that the rate of hydrogen-ordering at the ice VII-VIII transition decreases strongly with pressure to reach time scales of minutes at 10 GPa. Surprisingly, the ordering process becomes more rapid again upon further compression. We show that such an unusual change in transition rate can be explained by a slowing-down of the rotational dynamics of water molecules with a simultaneous increase of translational motion of hydrogen under pressure, as previously suspected. The observed crossover in the hydrogen dynamics in ice is likely the origin of various hitherto unexplained anomalies of ice VII in the 10-15 GPa range reported by Raman spectroscopy, X-ray diffraction, and proton conductivity.
Komatsu, Kazuki*; Klotz, S.*; Nakano, Satoshi*; Machida, Shinichi*; Hattori, Takanori; Sano, Asami; Yamashita, Keishiro*; Irifune, Tetsuo*
High Pressure Research, 40(1), p.184 - 193, 2020/02
A new high pressure cells for neutron diffraction experiments using nano-polycrystalline anvil is presented. The cell design, off-line pressure generation tests and a gas-loading procedure for this cell are described. The performance is illustrated by powder neutron diffraction patterns of ice VII to 82 GPa. We also demonstrate the feasibility of single crystal neutron diffraction experiments of FeO at ambient conditions using this cell and discuss the current limitation and future developments.
Komatsu, Kazuki*; Machida, Shinichi*; Noritake, Fumiya*; Hattori, Takanori; Sano, Asami; Yamane, Ryo*; Yamashita, Keishiro*; Kagi, Hiroyuki*
Nature Communications (Internet), 11, p.464_1 - 464_5, 2020/02
Water freezes below 0C at ambient pressure ordinarily to ice I, with hexagonal stacking sequence. Under certain conditions, ice with a cubic stacking sequence can also be formed, but ideal ice I without stacking-disorder has never been formed until recently. Here we demonstrate a route to obtain ice I without stacking-disorder by degassing hydrogen from the high-pressure form of hydrogen hydrate, C, which has a host framework isostructural with ice I. The stacking-disorder free ice I is formed from C via an intermediate amorphous or nano-crystalline form under decompression, unlike the direct transformations occurring in ice XVI from neon hydrate, or ice XVII from hydrogen hydrate. The obtained ice I shows remarkable thermal stability, until the phase transition to ice I at 250 K, originating from the lack of dislocations. This discovery of ideal ice I will promote understanding of the role of stacking-disorder on the physical properties of ice as a counter end-member of ice I.
Klotz, S.*; Komatsu, Kazuki*; Polian, A.*; Machida, Shinichi*; Sano, Asami; Iti, J.-P.*; Hattori, Takanori
Physical Review B, 101(6), p.064105_1 - 064105_6, 2020/02
Manganese oxide (MnO) is a prototype of an antiferromagnetic Mott-insulator. Here we investigate the interplay of magnetic ordering and lattice distortion across the Nel temperature under pressure using neutron and X-ray diffraction. We find an increase of with a rate of = +4.5(5) K/GPa, an increase of the rhombohedral distortion by = +0.018/GPa, as well as a volume striction which is insensitive to pressure. These results allow to retrieve the dependence of the coupling constants and on interatomic distances and compare it to first-principles predictions. Antiferromagnetic diffuse scattering was observed up to 1.2 , and long-range magnetic order appears at room temperature at 42 GPa.