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Aoyagi, Takuya*; Kohara, Shinji*; Naito, Takashi*; Onodera, Yohei*; Kodama, Motomune*; Onodera, Taiga*; Takamatsu, Daiko*; Tahara, Shuta*; Sataka, Osami*; Miyake, Tatsuya*; et al.
Scientific Reports (Internet), 10, p.7178_1 - 7178_12, 2020/04
Times Cited Count：14 Percentile：41.90(Multidisciplinary Sciences)Understanding the structure-property relationship of glass material is still challenging due to a lack of periodicity in disordered materials. Here, we report the properties and atomic structure of vanadium phosphate glasses characterized by reverse Monte Carlo modelling based on neutron/synchrotron X-ray diffraction and EXAFS data, supplemented by Raman and NMR spectroscopy. In vanadium-rich glass, the water durability, thermal stability and hardness improve as the amount of P
O
increases, and the network former of the glass changes from VO
polyhedra to the interplay between VO polyhedra and PO
tetrahedra. We find for the first time that the coordination number of oxygen atoms around a V
is four, which is an unusually small coordination number, and plays an important role for water durability, thermal stability and hardness. Furthermore, we show that the similarity between glass and crystal beyond the nearest neighbor distance is important for glass properties. These results demonstrate that controlling the oxygen coordination and valence of the network-forming cation is necessary for designing the properties of glass.
glass up to 10 GPaUrakawa, Satoru*; Inoue, Toru*; Hattori, Takanori; Sano, Asami; Kohara, Shinji*; Wakabayashi, Daisuke*; Sato, Tomoko*; Funamori, Nobumasa*; Funakoshi, Kenichi*
Minerals (Internet), 10(1), p.84_1 - 84_13, 2020/01
Times Cited Count：11 Percentile：52.59(Geochemistry & Geophysics)The structure of hydrous amorphous SiO is fundamental to investigate the effects of water on the physicochemical properties of oxide glasses and magma. The hydrous SiO glass with 13 wt.% DO was synthesized under high-pressure and high-temperature conditions and its structure was investigated by small angle X-ray scattering, X-ray diffraction, and neutron diffraction experiments at pressures of up to 10 GPa and room temperature. This hydrous glass is separated into a SiO rich major phase and a DO rich minor phase. Medium-range order of the hydrous glass shrinks compared to the anhydrous SiO glass due to disruption of SiO
linkage by formation of Si-OD deuterioxyl, while the pressure response is similar. Most of DO molecules are in the small domains and hardly penetrate into SiO major phase.
nanocubes by solvothermal synthesisYoneda, Yasuhiro; Kohara, Shinji*; Nakashima, Koichi*; Nagata, Hajime*; Wada, Satoshi*
Japanese Journal of Applied Physics, 54(10S), p.10NC01_1 - 10NC01_6, 2015/10
Times Cited Count：5 Percentile：20.46(Physics, Applied)The atomic-scale structure of KNbO nanopowder synthesized by solvothermal method has been studied using high-energy X-ray diffraction, Rietveld refinement, and the atomic pair-distribution function (PDF) technique. It was found that the local structure of KNbO nanoparticles deviates from the average structure. The local structure was found to be rhombohedral structure though the average structure was tetragonal structure. The rhombohedral distortion of NbO
octahedra was maintained in the annealed sample.
modulated by Mn substitutionYoneda, Yasuhiro; Kohara, Shinji*; Noguchi, Yuji*; Miyayama, Masaru*
Transactions of the Materials Research Society of Japan, 40(1), p.29 - 32, 2015/03
Barium titanate (BaTiO) with a high dielectric constant is widely used in the production of ceramic capacitors. However, during sintering large numbers of ionized oxygen vacancies and conduction electrons are created. Doping with manganese is one of several ways to confine the electrons to a small region. In Mn-doped BaTiO there exist three valence states for the manganese ions, Mn
, Mn
, and Mn. The Mn is nearly exactly incorporated into Ti sites and participates in the collective motion in the lattice. We performed local structure analysis by using atomic pair-distribution function (PDF) and X-ray absorption fine structure (XAFS). Figure 1 shows the obtained PDFs for pure BaTiO and 0.5%-Mn-doped BaTiO. All data collected at room temperature. Two obtained PDF patterns are well in agreement. Mn doping has hardly affected local structure.
TiO
( = Sr, Ba, Pb)Yoneda, Yasuhiro; Kohara, Shinji*
Ferroelectrics, 485(1), p.34 - 41, 2015/00
Times Cited Count：4 Percentile：17.48(Materials Science, Multidisciplinary)High-energy X-ray total scattering provides simultaneous information about long-range order through the Bragg peaks and short-range order through the diffuse scattering. In ferroelectric materials, short-range order structure inside the ferroelectric domains tends to deviate from the average structure. The local structure analysis is necessary to reveal the ferroelectric mechanism. We applied atomic pair-distribution function (PDF) analysis using synchrotron X-ray for the study of local structure of ferroelectrics having perovskite structure. In BaTiO, since local distortion is averaged out owing to the requirements of periodicity and harmonic lattice vibrations, the average structure showed a cubic structure. The actual structure of systems which displays so much instability and disorder can be revealed by the PDF analysis.
Yoneda, Yasuhiro; Kohara, Shinji*; Nagata, Hajime*; Fu, D.*; Takenaka, Tadashi*
Transactions of the Materials Research Society of Japan, 39(4), p.455 - 458, 2014/12
NaNbO, KNbO, and AgNbO have rhombohedral structure at low temperatures. The phase transition depends on 
-site ion with NbO octahedron. NaNbO and KNbO have structural phase transition from rhombohedral to orthorhombic with increasing temperature. On the other hand, the phase transition of AgNbO occurs from rhombohedral to monoclinic. Since the rhombohedral structure is a highly ordered average structure, it tends to be subject to the influence of local randomness. We performed local structure analysis by using atomic pair-distribution function (PDF). The Nb-O bond clearly appeared in the observed distribution for NaNbO, but degraded in that for AgNbO. The difference of local structures causes different successive phase transitions for the Nb-related perovskite materials.
and KNbO solid solutionYoneda, Yasuhiro; Kohara, Shinji*; Kumada, Nobuhiro*; Wada, Satoshi*
Japanese Journal of Applied Physics, 53(9S), p.09PD01_1 - 09PD01_5, 2014/09
Times Cited Count：5 Percentile：20.40(Physics, Applied)The atomic-scale structure of solid solution of BaTiO (BT) and KNbO (KN) has been studied using high-energy X-ray diffraction, X-ray absorption fine structure, and atomic pair-distribution function analysis techniques. We prepared BT-KN solid solution through KNbTiO, in which Ti and Nb atoms are arranged randomly. The average structure of BT-KN solid solution was cubic structure and the local strcuture is also reproduced by the cubic structure. It is rare that a solid solution synthesized from ferroelectric materials has a local strcuture of a paraelectric material. Since the original correlation of BT or KN was lost, ferroelectricity disappeared in the BT-KN solid solution.
Yoneda, Yasuhiro; Fu, D.*; Kohara, Shinji*
Journal of Physics; Conference Series, 502(1), p.012022_1 - 012022_4, 2014/04
Times Cited Count：21 Percentile：98.87(Materials Science, Multidisciplinary)NaNbO has an antiferroelectric structure at room temperature and finds important technological applications. It exhibits an unusual complex sequence of temperature- and pressure-driven structural phase transitions. NaNbO shows unambiguous evidence for the presence of the ferroelectric 
phase coexisting with an antiferroelectric phase (
) over a wide range of temperatures. We have carried out atomic pair-distribution function (PDF) analysis on NaNbO to understand the phase transitions. High-energy X-ray PDF using powder samples were carried out at the SPring-8, which is provided to become rhombohedral structure if -site atoms did order and to become antiferroelectric phase if -site atoms did disorder.
nanoparticlesYoneda, Yasuhiro; Kohara, Shinji*; Kato, Kazumi*
Japanese Journal of Applied Physics, 52(9), p.09KF01_1 - 09KF01_5, 2013/09
Times Cited Count：8 Percentile：32.02(Physics, Applied)The atomic-scale structure of nanocrystalline BaTiO powders has been studied using high-energy X-ray diffraction, X-ray absorption fine structure, and the atomic pair-distribution function technique. The studies show that the materials are well-ordered at nanometer length distance. The three-dimensional atomic ordering in BaTiO is cubic-like on average, but locally shows slight distortions of a tetragonal-type, similar to that occurring in the coarsegrained bulk crystals. Ferroelectric coherence is facilitated in part by control of particle morphology. The spatial extent of cooperative ferroelectric distortions is found to be degraded in nanometer-sized building blocks.
and TbFeYoneda, Yasuhiro; Kohara, Shinji*; Ito, Masayoshi*; Abe, Hiroshi; Takeuchi, Mitsuaki*; Uchida, Hirohisa*; Matsumura, Yoshihito*
Transactions of the Materials Research Society of Japan, 38(1), p.109 - 112, 2013/03
We performed local structure analysis of SmFe and TbFe in the crystallization process from amorphous by using synchrotron X-ray pair-distribution function (PDF) method. The giant mangetostrictive materials of these compounds can be controlled its property by ion irradiation. In amorphous TbFe and SmFe, the mosaic block size was small and the short-range order structure owing to Fe-Fe network maintained. In crystalline SmFe, a rigid long-range order structure of Fe-Fe and Sm-Sm network coexisted and it had a large mosaic block size. On the other hand, in crystalline TbFe, Fe-Fe network degraded by Tb-Tb network owing to its lattice tolerance.
WOYoneda, Yasuhiro; Kohara, Shinji*; Takeda, Hiroaki*; Tsurumi, Takaaki*
Japanese Journal of Applied Physics, 51(9), p.09LE06_1 - 09LE06_6, 2012/09
Times Cited Count：21 Percentile：61.43(Physics, Applied)Local structure analysis of BiWO was performed by high-energy X-ray atomic pair-distribution function (PDF) analysis. We found a deviation between local and average structures owing to the different coherence length between BiO and WO layers. Bi atoms were displaced toward the 
-axis of the orthorhombic 
structure. The local off-center shift of Bi atoms coupled with thermal factor and negrected in the average structure. The coherence length of BiO layer increased with increasing temperature and splead in the whole crystal when the average structure changed from to 
structure.
phases using high-energy X-ray diffractionYoneda, Yasuhiro; Yoshii, Kenji; Kohara, Shinji*
Transactions of the Materials Research Society of Japan, 37(1), p.73 - 76, 2012/03
The structures and phase transitions of AgNbO were investigated using high-energy X-ray powder diffraction. Bragg reflections have revealed the high temperature M-O, O-T, and T-C phase transitions but have not given any significant evidence of low temperature M
-M and M-M ones. The existence of structural disorder in the T and O phases was indicated by diffuse scattering. Here we again confirm the average structure of AgNbO. The refined structure was essentially the same as previous reports. With isotropic thermal parameters, refinements of the structures at most temperatures resulted in larger Ag thermal parameters. Disorder feature of Ag coupled with the thermal parameters and exhibit as diffuse scattering in T and O phases.
O
glassBrazhkin, V. V.*; Akola, J.*; Katayama, Yoshinori; Kohara, Shinji*; Kondrin, M. V.*; Lyapin, A. G.*; Lyapin, S. G.*; Tricot, G.*; Yagafarov, O.
Journal of Materials Chemistry, 21(28), p.10442 - 10447, 2011/07
Times Cited Count：20 Percentile：48.80(Chemistry, Physical)PO compound is an archetypical glass-forming oxide with a high hygroscopicity. We found that the quenching from the POmelt under ultrahigh pressures enables obtaining densified PO glasses with a residual densification up to 12% at normal conditions. These glasses have a low hygroscopicity and can exist under air conditions for several weeks. An examination of the structure of the new form of PO glass reveals a cardinal decrease of the volume of nanovoids in the glassy matrix.
Matsunaga, Toshiyuki*; Yamada, Noboru*; Kojima, Rie*; Shamoto, Shinichi; Sato, Masugu*; Tanida, Hajime*; Uruga, Tomoya*; Kohara, Shinji*; Takata, Masaki*; Zalden, P.*; et al.
Advanced Functional Materials, 21(12), p.2232 - 2239, 2011/06
Times Cited Count：124 Percentile：95.32(Chemistry, Multidisciplinary)Thermal properties of the amorphous and crystalline state of phase-change materials show remarkable differences such as higher thermal displacements and a more pronounced anharmonic behavior in the crystalline phase. These findings are related to the change of bonding upon crystallization.
Iikubo, Satoshi*; Koyanaka, Hideki*; Shamoto, Shinichi; Takeuchi, Ken*; Kohara, Shinji*; Kodama, Katsuaki; Loong, C.-K.*
Journal of Physics and Chemistry of Solids, 71(11), p.1603 - 1608, 2010/11
Times Cited Count：8 Percentile：35.49(Chemistry, Multidisciplinary)The local crystal structure of dried and deuterated nano-manganese-oxide powder samples was studied via atomic pair distribution function analysis of X-ray and neutron powder diffraction data. The protonated sample shows ultrahigh efficiency as a gold adsorbent even from ppt-level aqueous solutions such as seawater. We show that the nano-manganese-oxide particles have an R-MnO-type local crystal structure. The possible role of the protons on the surface of the nano-particles is discussed.
NFerdows, M.; Suzuya, Kentaro; Kawakita, Yukinobu; Kohara, Shinji*; Kodama, Katsuaki; Yamamoto, Kazunori; Shamoto, Shinichi; Hirata, Takamichi*; Omote, Kenji*; Kasama, Yasuhiko*; et al.
Abstracts of 7th International Symposium on Advanced Materials in Asia-Pacific (NT 2010)/JAIST International Symposium on Nano Technology 2010 (7th ISAMAP), p.25 - 28, 2010/09
We performed Reverse Monte Carlo analysis (RMCA) to study amorphous structure of a heterofullerene, CN by using pulsed neutron powder diffraction data. The scattering function S(Q) shows that the structure is amorphous, while the atomic pair distribution function (PDF) shows that the local structure is similar to that of C
. Obtained structures strongly depend on the initial models. Problems for this RMCA method are discussed.
OHayakawa, Hironori*; Morimoto, Masanori*; Ikeda, Naoshi*; Yoneda, Yasuhiro; Kohara, Shinji*; Yoshii, Kenji; Matsuo, Yoji*; Michiuchi, Takamasa*; Mori, Shigeo*
Transactions of the Materials Research Society of Japan, 34(1), p.51 - 54, 2009/05
We have recently reported that LuFeO becomes ferroelectric below 330 K, owing to a charge-ordering transition of Fe ions. As details of the properties of this material have not been reported so far, we have investigated its local structure in the ferromagnetic phase by means of synchrotron X-ray diffraction. The analysis of pair-distribution function showed the existence of displacement of Lu atoms; this structure is different from the average structure of this materials known thus far. This result encourages a detailed reinvestigation of crystal structure of LuFeO. We also show the results obtained from some other experimental methods, such as dielectric measurement and electron diffraction.
-BaTiO mixtureYoneda, Yasuhiro; Yoshii, Kenji; Kohara, Shinji*; Kitagawa, Shuji*; Mori, Shigeo*
Japanese Journal of Applied Physics, 47(9), p.7590 - 7594, 2008/09
Times Cited Count：27 Percentile：67.53(Physics, Applied)Local structure analysis of (1-
)BiFeO-BaTiO mixture was carried out by synchrotron radiation X-ray pair-distribution function (PDF) method. The PDF peak is resolved as a doublet due to the presence of two distinct bond length, Bi-O and Ba-O. Cubic perovskite lattice of (1-)BiFeO-BaTiO solid solution distorts locally to accomodate the distinct Bi-O and Ba-O bond lengths.
FKohara, Shinji*; Takata, Masaki*; Matsumoto, Kazuhiko*; Hagiwara, Rika*; Suzuya, Kentaro; Morita, Hidetoshi*; Siewenie, J. E.*; Benmore, C. J.*
Journal of Chemical Physics, 129(1), p.014512_1 - 014512_6, 2008/07
Times Cited Count：5 Percentile：14.84(Chemistry, Physical)Structure of liquid Cs(FH)F was revealed using a combination of high-energy X-ray and neutron diffraction. We found the strongest intermolecular H-F hydrogen bonds at an average distance of 1.36 
are accompanied by the formation of a high degree of bending of the oligomer chain in the melt, with the gradient of F-H-F=150
. A reverse Monte Carlo simulation suggested that the average number of atoms per chain is 4.4. The detailed chain analysis on the atomic configuration concluded that unbranched (FH)F
oligomer chains are the major entities in the liquid and asymmetrical FHF are formed due to the strong H-F hydrogen bond. The results suggest that on average one or two HF molecules bond to each of the 11 fluorine atoms surrounding a cesium ion.
Kohara, Shinji*; Ito, Masayoshi*; Suzuya, Kentaro; Inamura, Yasuhiro; Sakurai, Yoshiharu*; Oishi, Yasuo*; Takata, Masaki*
Journal of Physics; Condensed Matter, 19(50), p.506101_1 - 506101_15, 2007/11
Times Cited Count：257 Percentile：98.06(Physics, Condensed Matter)High-energy X-rays from synchrotron radiation source allow us to measure high-quality diffraction data of the disordered materials from under ambient condition to an extreme condition, which is necessary to reveal the detailed structure of glass, liquid, and amorphous materials. We introduce the high-energy X-ray diffraction beamlines and dedicated diffractometer for glass, liquid, and amorphous materials at SPring-8 and report the recent developments of ancillary equipments. Furthermore the structures of liquid and amorphous materials based on high-energy X-ray diffraction data are discussed.
