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Journal Articles

Behavior of light elements in iron-silicate-water-sulfur system during early Earth's evolution

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

 Times Cited Count:0 Percentile:0.01(Multidisciplinary Sciences)

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$$_{x}$$)-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.

Journal Articles

Experimental evidence for the existence of a second partially-ordered phase of ice VI

Yamane, Ryo*; Komatsu, Kazuki*; Gochi, Jun*; Uwatoko, Yoshiya*; Machida, Shinichi*; Hattori, Takanori; Ito, Hayate*; Kagi, Hiroyuki*

Nature Communications (Internet), 12, p.1129_1 - 1129_6, 2021/02

 Times Cited Count:4 Percentile:89.3(Multidisciplinary Sciences)

Ice exhibits extraordinary structural variety in its polymorphic structures. The existence of a new form of diversity in ice polymorphism has recently been debated in both experimental and theoretical studies, questioning whether hydrogen-disordered ice can transform into multiple hydrogen-ordered phases, contrary to the known one-to-one correspondence between disordered ice and its ordered phase. Here we report a new high-pressure phase, ice XIX, which is a second hydrogen-ordered phase of ice VI. This is the first discovery to demonstrate that disordered ice undergoes different manners of hydrogen ordering. Such multiplicity can appear in all disordered ice, and it widely provides a new research approach to deepen our knowledge, for example of the crucial issues of ice: the centrosymmetry of hydrogen-ordered configurations and potentially induced (anti-)ferroelectricity. Ultimately, this research opens up the possibility of completing the phase diagram of ice.

Journal Articles

Neutron diffraction study of hydrogen site occupancy in Fe$$_{0.95}$$Si$$_{0.05}$$ at 14.7 GPa and 800 K

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-Fez$$_{0.95}$$Si$$_{0.05}$$ hydride at 14.7 GPa and 800 K. Results of Rietveld refinement indicate hcp-Fe$$_{0.95}$$Si$$_{0.05}$$ 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 (Fe$$_{0.95}$$Si$$_{0.05}$$) was negligible compared to results obtained from an earlier study of an Fe-D system (Machida et al., 2019).

Journal Articles

Neutron diffraction study on the deuterium composition of nickel deuteride at high temperatures and high pressures

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

 Times Cited Count:1 Percentile:23.44(Physics, Condensed Matter)

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) ${AA $^{3}$/D}$ atom was obtained. This value is in agreement with the values of 2.14-2.2 ${AA $^{3}$/D}$ atom previously reported for Ni and Ni$$_{0.8}$$ Fe$$_{0.2}$$ alloy.

Journal Articles

Crystal and magnetic structures of double hexagonal close-packed iron deuteride

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

 Times Cited Count:0 Percentile:0(Multidisciplinary Sciences)

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 $$varepsilon$$' 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$$_{0.68(1)}$$ at 673 K and 6.1 GPa and FeD$$_{0.74(1)}$$ 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$$_{1.0}$$. In the dhcp FeD$$_{1.0}$$ 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 $$pm$$ 0.06 B/Fe-atom aligned ferromagnetically in parallel on the Fe planes.

Journal Articles

Anomalous hydrogen dynamics of the ice VII-VIII transition revealed by high-pressure neutron diffraction

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

 Times Cited Count:3 Percentile:42.88(Multidisciplinary Sciences)

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.

Journal Articles

Ice I$$_{rm c}$$ without stacking disorder by evacuating hydrogen from hydrogen hydrate

Komatsu, Kazuki*; Machida, Shinichi*; Noritake, Fumiya*; Hattori, Takanori; Sano, Asami; Yamane, Ryo*; Yamashita, Keishiro*; Kagi, Hiroyuki*

Nature Communications (Internet), 11(1), p.464_1 - 464_5, 2020/02

 Times Cited Count:14 Percentile:88.53(Multidisciplinary Sciences)

Water freezes below 0$$^{circ}$$C at ambient pressure ordinarily to ice I$$_{rm h}$$, with hexagonal stacking sequence. Under certain conditions, ice with a cubic stacking sequence can also be formed, but ideal ice I$$_{rm c}$$ without stacking-disorder has never been formed until recently. Here we demonstrate a route to obtain ice I$$_{rm c}$$ without stacking-disorder by degassing hydrogen from the high-pressure form of hydrogen hydrate, C$$_{2}$$, which has a host framework isostructural with ice I$$_{rm c}$$. The stacking-disorder free ice I$$_{rm c}$$ is formed from C$$_{2}$$ 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$$_{rm c}$$ shows remarkable thermal stability, until the phase transition to ice I$$_{rm h}$$ at 250 K, originating from the lack of dislocations. This discovery of ideal ice I$$_{rm c}$$ will promote understanding of the role of stacking-disorder on the physical properties of ice as a counter end-member of ice I$$_{rm h}$$.

Journal Articles

Crystal structure of a high-pressure phase of magnesium chloride hexahydrate determined by ${it in-situ}$ X-ray and neutron diffraction methods

Yamashita, Keishiro*; Komatsu, Kazuki*; Hattori, Takanori; Machida, Shinichi*; Kagi, Hiroyuki*

Acta Crystallographica Section C; Structural Chemistry (Internet), 75(12), p.1605 - 1612, 2019/12

 Times Cited Count:1 Percentile:21.27(Chemistry, Multidisciplinary)

A crystal structure of a high-pressure phase of magnesium chloride hexahydrate (MgCl$$_{2}$$ $$cdot$$ 6H$$_{2}$$O-II) and its deuterated counterpart (MgCl$$_{2}$$ $$cdot$$ 6D$$_{2}$$O-II) have been identified for the first time by in-situ single-crystal X-ray and powder neutron diffraction. The crystal structure was analyzed by the Rietveld method for the neutron diffraction pattern based on the initial structure determined by single-crystal X-ray diffraction. This high-pressure phase has a similar framework to that in the known ambient-pressure phase, but exhibits some structural changes with symmetry reduction caused by a subtle modification in the hydrogen-bond network around the Mg(H$$_{2}$$O)$$_{6}$$ octahedra. These structural features reflect the strain in the high-pressure phases of MgCl$$_{2}$$ hydrates.

Journal Articles

Hexagonal close-packed iron hydride behind the conventional phase diagram

Machida, Akihiko*; Saito, Hiroyuki*; Hattori, Takanori; Sano, Asami; Funakoshi, Kenichi*; Sato, Toyoto*; Orimo, Shinichi*; Aoki, Katsutoshi*

Scientific Reports (Internet), 9(1), p.12290_1 - 12290_9, 2019/08

 Times Cited Count:7 Percentile:63.65(Multidisciplinary Sciences)

Hexagonal close-packed iron hydride, hcp FeHx, is absent from the conventional phase diagram of the Fe-H system, although hcp metallic Fe exists stably over extensive temperature ($$T$$) and pressure ($$P$$) conditions, including those corresponding to the Earth's inner core. ${{it In situ}}$ X-ray and neutron diffraction measurements at temperatures ranging from 298 to 1073 K and H pressures ranging from 4 to 7 GPa revealed that the hcp hydride was formed for FeH$$_{x}$$ compositions when $$x < 0.6$$. Hydrogen atoms occupied the octahedral interstitial sites of the host metal lattice both partially and randomly. The hcp hydride exhibited a H-induced volume expansion of 2.48(5) $AA $^{3}$$/H-atom, which was larger than that of the face-centered cubic (fcc) hydride. The hcp hydride showed an increase in $$x$$ with $$T$$, whereas the fcc hydride showed a corresponding decrease. The present study provides guidance for further investigations of the Fe-H system over an extensive $$x$$-$$T$$-$$P$$ region.

Journal Articles

Highlight of recent sample environment at J-PARC MLF

Kawamura, Seiko; Hattori, Takanori; Harjo, S.; Ikeda, Kazutaka*; Miyata, Noboru*; Miyazaki, Tsukasa*; Aoki, Hiroyuki; Watanabe, Masao; Sakaguchi, Yoshifumi*; Oku, Takayuki

Neutron News, 30(1), p.11 - 13, 2019/05

In Japanese neutron scattering facilities, some SE equipment that are frequently used at an instrument, such as the closed-cycle refrigerator (CCR), have been prepared for the instrument as standard SE. They are operated for user experiments by the instrument group. The advantage of this practice is that they can optimize the design of the SE for the instrument and can directly respond to users' requests. On the other hand, the SE team in the Materials and Life Science Experimental Facility (MLF) in J-PARC has managed commonly used SE to allow neutron experiments with more advanced SE. In this report, recent SE in the MLF is introduced. Highlighted are the SE in BL11, BL19, BL21 and BL17 and other SE recently progressed by the SE team.

Journal Articles

Direct observation of symmetrization of hydrogen bond in $$delta$$-AlOOH under mantle conditions using neutron diffraction

Sano, Asami; Hattori, Takanori; Komatsu, Kazuki*; Kagi, Hiroyuki*; Nagai, Takaya*; Molaison, J. J.*; Dos Santos, A. M.*; Tulk, C. A.*

Scientific Reports (Internet), 8(1), p.15520_1 - 15520_9, 2018/10

 Times Cited Count:22 Percentile:89.54(Multidisciplinary Sciences)

The pressure response of hydrogen bond in aluminous hydroxide $$delta$$-AlOOH, which is an important candidate for water carrier to the deep Earth in a subducting slab, was investigated using neutron diffraction under high pressure. The symmetrization of hydrogen bond in which hydrogen locates at the center between two oxygen atoms was observed directly for the first time. The present result indicates that the changes of mineral properties such as increase in bulk modulus and sound velocities, which were previously found, were induced by the symmetrization and disorder state that was also found at just below the symmetrization pressure. Even the symmetrization is a small change in the hydrogen location but it is playing an important role in determining the physical properties of minerals.

Journal Articles

Occupation sites and valence states of Co dopants in (La, Co)-codoped M-type Sr ferrite; $$^{57}$$Fe and $$^{59}$$Co nuclear magnetic resonance studies

Sakai, Hironori; Hattori, Taisuke; Tokunaga, Yo; Kambe, Shinsaku; Ueda, Hiroaki*; Tanioku, Yasuaki*; Michioka, Chishiro*; Yoshimura, Kazuyoshi*; Takao, Kenta*; Shimoda, Aiko*; et al.

Physical Review B, 98(6), p.064403_1 - 064403_10, 2018/08

 Times Cited Count:6 Percentile:45.58(Materials Science, Multidisciplinary)

To specify preferential occupation sites of Co substituents and to clarify charge and spin states of Co ions in (La, Co)-cosubstituted hexagonal magnetoplumbite-type (M-type) Sr ferrite, $$^{57}$$Fe and $$^{59}$$Co nuclear magnetic resonance (NMR) spectra are measured under zero and external magnetic fields using powdered and single crystalline specimens. To a considerable degree, the charge compensation between La$$^{3+}$$ and Co$$^{2+}$$ works in the equal (La, Co)-codoped case, where more than half of the Co ions are considered to be present in the minority spin $$4f_1$$ sites at the center of the oxygen tetrahedra, with the $$S$$ = 3/2 state carrying a small orbital moment owing to spin-orbit interaction. The remaining small number of high-spin Co$$^{2+}$$ ($$S$$ = 3/2, $$L$$ = 1) ions with unquenched orbital moments would be distributed to the other octahedral $$12k$$, $$2a$$, and $$4f_2$$ sites.

Journal Articles

Pressure-induced stacking disorder in boehmite

Ishii, Yusuke*; Komatsu, Kazuki*; Nakano, Satoshi*; Machida, Shinichi*; Hattori, Takanori; Sano, Asami; Kagi, Hiroyuki*

Physical Chemistry Chemical Physics, 20(24), p.16650 - 16656, 2018/06

 Times Cited Count:3 Percentile:21.86(Chemistry, Physical)

The structure of an aluminum layered hydroxide, boehmite ($$gamma$$-AlOOH), as a function of pressure was studied by using ${it in situ}$ synchrotron X-ray and neutron diffraction. Peak broadening and subsequent splitting, which are only found for hkl (h $$neq$$ 0) peaks in the X-ray diffraction patterns above 25 GPa, are explained by stacking disorder accompanied with a continuously increasing displacement of the AlO$$_{6}$$ octahedral layer along a-axis. This finding could be the first experimental result for the pressure-induced stacking disorder driven by the continuous layer displacement. The magnitude of the layer displacement was estimated from the X-ray scattering profile calculation based on the stacking disordered structure model. Hydrogen bond geometries of boehmite, obtained by structure refinements on the observed neutron diffraction patterns for deuterated sample up to 10 GPa, show linearly approaching O-D covalent and D$$cdots$$O hydrogen bond distances and they could merge below 26 GPa. The pressure-induced stacking disorder would make the electrostatic potential of hydrogen bonds asymmetric, yielding less chance for the proton-tunnelling.

Journal Articles

High-pressure-high-temperature study of benzene; Refined crystal structure and new phase diagram up to 8 GPa and 923 K

Chanyshev, A. D.*; Litasov, K. D.*; Rashchenko, S.*; Sano, Asami; Kagi, Hiroyuki*; Hattori, Takanori; Shatskiy, A. F.*; Dymshits, A. M.*; Sharygin, I. S.*; Higo, Yuji*

Crystal Growth & Design, 18(5), p.3016 - 3026, 2018/05

 Times Cited Count:14 Percentile:88.87(Chemistry, Multidisciplinary)

The high-temperature structural properties of solid benzene were studied at 1.5-8.2 GPa up to melting or decomposition using multi-anvil apparatus and in situ neutron and X-ray diffraction. The crystal structure of deuterated benzene phase II (P2$$_{1}$$/c unit cell) was refined at 3.6-8.2 GPa and 473-873 K. Our data show a minor temperature effect on the change in the unit cell parameters of deuterated benzene at 7.8-8.2 GPa. At 3.6-4.0 GPa, we observed the deviation of deuterium atoms from the benzene ring plane and minor zigzag deformation of the benzene ring, enhancing with the temperature increase caused by the displacement of benzene molecules and decrease of van der Waals bond length between the $$pi$$-conjuncted carbon skeleton and the deuterium atom of adjacent molecule. Deformation of benzene molecule at 723-773 K and 3.9-4.0 GPa could be related to the benzene oligomerization at the same conditions. In the pressure range of 1.5-8.2 GPa, benzene decomposition was defined between 773-923 K. Melting was identified at 2.2 GPa and 573 K. Quenched products analyzed by Raman spectroscopy consist of carbonaceous material. The defined benzene phase diagram appears to be consistent with those of naphthalene, pyrene, and coronene at 1.5-8 GPa.

Journal Articles

Materials and Life Science Experimental Facility (MLF) at the Japan Proton Accelerator Research Complex, 2; Neutron scattering instruments

Nakajima, Kenji; Kawakita, Yukinobu; Ito, Shinichi*; Abe, Jun*; Aizawa, Kazuya; Aoki, Hiroyuki; Endo, Hitoshi*; Fujita, Masaki*; Funakoshi, Kenichi*; Gong, W.*; et al.

Quantum Beam Science (Internet), 1(3), p.9_1 - 9_59, 2017/12

The neutron instruments suite, installed at the spallation neutron source of the Materials and Life Science Experimental Facility (MLF) at the Japan Proton Accelerator Research Complex (J-PARC), is reviewed. MLF has 23 neutron beam ports and 21 instruments are in operation for user programs or are under commissioning. A unique and challenging instrumental suite in MLF has been realized via combination of a high-performance neutron source, optimized for neutron scattering, and unique instruments using cutting-edge technologies. All instruments are/will serve in world-leading investigations in a broad range of fields, from fundamental physics to industrial applications. In this review, overviews, characteristic features, and typical applications of the individual instruments are mentioned.

Journal Articles

Bulk moduli and equations of state of ice VII and ice VIII

Klotz, S.*; Komatsu, Kazuki*; Kagi, Hiroyuki*; Kunc, K.*; Sano, Asami; Machida, Shinichi*; Hattori, Takanori

Physical Review B, 95(17), p.174111_1 - 174111_7, 2017/05


 Times Cited Count:21 Percentile:79.87(Materials Science, Multidisciplinary)

The compression behaviour of deuterated ice VII and VIII was investigated by high pressure neutron scattering in the pressure range 2-13.7 GPa between 93 K and 300 K. We establish equations-of-state which contain accurate values for the bulk moduli B$${}_{0}$$, their pressure derivatives B'$${}_{0}$$, as well as the ambient pressure volumina V$${}_{0}$$. These equations-of-state hold over a large part of the stability domain of ice VII, by comparison with available X-ray data, and to at least $${approx}$$ 13 GPa for ice VIII. They are indistinguishable at low pressures, but beyond $${approx}$$ 7 GPa and at low temperatures ice VIII appears to become stiffer than expected. This might be related to an anomalous phonon hardening observed previously in ice VIII in this $$P/T$$ range [D.D. Klug et al., Physical Review B, 70, 144113 (2004)].

Journal Articles

Behavior of intermolecular interactions in $$alpha$$-glycine under high pressure

Shinozaki, Ayako*; Komatsu, Kazuki*; Kagi, Hiroyuki*; Fujimoto, Chikako*; Machida, Shinichi*; Sano, Asami; Hattori, Takanori

Journal of Chemical Physics, 148(4), p.044507_1 - 044507_8, 2017/01

 Times Cited Count:8 Percentile:57.04(Chemistry, Physical)

Pressure-response on the crystal structure of deuterated $$alpha$$-glycine was investigated at room temperature, using powder and single-crystal X-ray diffraction, and powder neutron diffraction measurements under high pressure. No phase change was observed up to 8.7 GPa, although anisotropy of the lattice compressibility was found. Neutron diffraction measurements indicated the distance of the intermolecular D$$cdots$$O bond along with the $$c$$-axis increase with compression up to 6.4 GPa. The distance of another D$$cdots$$O bond along with the $$a$$-axis decreased with increasing pressure, and became the shortest intermolecular hydrogen bond above 3 GPa. In contrast, the lengths of the bifurcated N-D$$cdots$$O and C-D$$cdots$$O hydrogen bonds, which are formed between the layers of the $$alpha$$-glycine molecules along the $$b$$-axis, decreased significantly with increasing pressure. The decrease of the intermolecular distances resulted in the largest compressibility of the $$b$$-axis, compared to the other two axes. Hirshfeld analysis suggested that the reduction of the void region size, rather than shrinkage of the strong N-D$$cdots$$O hydrogen bonds, occurred with compression.

Journal Articles

Ice VII from aqueous salt solutions; From a glass to a crystal with broken H-bonds

Klotz, S.*; Komatsu, Kazuki*; Pietrucci, F.*; Kagi, Hiroyuki*; Ludl, A.-A.*; Machida, Shinichi*; Hattori, Takanori; Sano, Asami; Bove, L. E.*

Scientific Reports (Internet), 6, p.32040_1 - 32040_8, 2016/08

 Times Cited Count:17 Percentile:54.85(Multidisciplinary Sciences)

It has been known since decades that certain aqueous salt solutions of LiCl and LiBr readily form glasses when cooled to below $$approx$$ 160 K. This fact has recently been exploited to produce a $$ll$$salty$$gg$$ high pressure ice form: When the glass is compressed at low temperatures to pressures higher than 4 GPa and subsequently warmed, it crystallizes into ice VII with the ionic species trapped inside the ice lattice. Here we report the extreme limit of salt incorporation into ice VII, using high pressure neutron diffraction and molecular dynamics simulations. We show that high-pressure crystallization of aqueous solutions of LiCl$$cdot$$5.6H$$_{2}$$O and LiBr$$cdot$$5.6H$$_{2}$$O leads to solids with strongly expanded volume, a destruction of the hydrogen-bond network with an isotropic distribution of water-dipole moments, as well as a crystal to-amorphous transition on decompression. This highly unusual behavior constitutes an interesting pathway from a glass to a crystal where translational periodicity is restored but the rotational degree of freedoms remaining completely random.

Journal Articles

Partially ordered state of ice XV

Komatsu, Kazuki*; Noritake, Fumiya*; Machida, Shinichi*; Sano, Asami; Hattori, Takanori; Yamane, Ryo*; Kagi, Hiroyuki*

Scientific Reports (Internet), 6, p.28920_1 - 28920_11, 2016/07

 Times Cited Count:17 Percentile:54.85(Multidisciplinary Sciences)

We investigate in-situ neutron diffraction measurements and density functional theory calculations to revisit the structure and stability of ice XV. We find that none of the completely ordered configurations are particular favored; instead, partially ordered states are established as a mixture of ordered domains in disordered ice VI. This scenario in which several kinds of ordered configuration coexist dispels the contradictions in previous studies. It means that the order disorder pairs in ice polymorphs are not one-to-one correspondent pairs but rather have one-to-n correspondence, where there are possible configurations at finite temperature.

Journal Articles

Design and performance of high-pressure PLANET beamline at pulsed neutron source at J-PARC

Hattori, Takanori; Sano, Asami; Arima, Hiroshi*; Komatsu, Kazuki*; Yamada, Akihiro*; Inamura, Yasuhiro; Nakatani, Takeshi; Seto, Yusuke*; Nagai, Takaya*; Utsumi, Wataru; et al.

Nuclear Instruments and Methods in Physics Research A, 780, p.55 - 67, 2015/04

 Times Cited Count:52 Percentile:98.93(Instruments & Instrumentation)

PLANET is a time-of-flight (ToF) neutron beamline dedicated to high-pressure and high-temperature experiments. The large six-axis multi-anvil high-pressure press designed for ToF neutron diffraction experiments enables routine data collection at high pressures and high temperatures up to 10 GPa and 2000 K, respectively. To obtain clean data, the beamline is equipped with the incident slits and receiving collimators to eliminate parasitic scattering from the high-pressure cell assembly. The high performance of the diffractometer for the resolution ($$Delta$$ $$d$$/$$d$$ $$sim$$ 0.6%) and the accessible $$d$$-spacing range (0.2-8.4 ${AA}$) together with low-parasitic scattering characteristics enables precise structure determination of crystals and liquids under high pressure and temperature conditions.

153 (Records 1-20 displayed on this page)