Updated on 2022/11/02

写真a

 
XUE Xianyu
 
Organization
Institute for Planetary Materials Professor
Position
Professor
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Degree

  • Ph.D. (Geology) ( Stanford University )

Research Interests

  • 鉱物学・マグマ学・NMR分光学

  • Magmalogy

  • NMR spectroscopy

  • Mineralogy

Research Areas

  • Natural Science / Solid earth sciences

Education

  • スタンフォード大学   地球科学研究科  

    - 1993

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    Country: United States

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  • Stanford University   School of Earth Sciences   Department of Geology

    - 1993

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  • 北京大学   地質系  

    - 1984

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    Country: China

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  • Peking University   Department of Geology  

    - 1984

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Research History

  • - Professor,Institute for Study of the Earth's Interior,Okayama University

    2015

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  • - 岡山大学惑星物質研究所 教授

    2015

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  • Associate Professor,Institute for Study of the Earth's Interior,Okayama University

    2005 - 2015

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  • 岡山大学地球物質科学研究センター 准教授

    2005 - 2015

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Professional Memberships

Committee Memberships

  • 日本鉱物科学会   会員  

    2007   

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    Committee type:Academic society

    日本鉱物科学会

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MISC

  • Carbonate speciation in depolymerized and polymerized (alumino)silicate glasses: Constraints from 13C MAS and static NMR measurements and ab initio calculations

    Xianyu Xuea, Masami Kanzaki, Paul Floury, Tsubasa Tobase, James Eguchi

    Chemical Geology   479   151 - 165   2018

  • Protoenstatite in MgSiO3 samples prepared by conventional solid state reaction

    Masami Kanzaki, Xianyu Xue

    JOURNAL OF MINERALOGICAL AND PETROLOGICAL SCIENCES   112 ( 6 )   359 - 364   2017.12

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    Language:English   Publisher:JAPAN ASSOC MINERALOGICAL SCIENCES  

    Enstatite (MgSiO3) sample was prepared by conventional solid state reaction at 1500 degrees C, followed by cooling to ambient temperature with different cooling rates (0.04-500 degrees C/s). Quantitative analysis of enstatite phases in the samples by Rietveld refinement and Si-29 MAS NMR revealed that a large amount of metastable protoenstatite (30-40 mol%) along with clinoenstatite was preserved in all samples. The presence of protoenstatite was also confirmed by micro-Raman spectroscopy. The crystal structures of protoenstatite and clinoenstatite at room temperature were refined using the Rietveld method, and were essentially the same as those reported by previous studies. As the solid state reaction method is commonly used to prepare synthetic clinoenstatite, the present result implies that the 'clinoenstatite' starting materials used in previous phase equilibrium studies of MgSiO3 pyroxene might contain overlooked protoenstatite, which could affect the interpretation for phase transition and thus those results should be reexamined.

    DOI: 10.2465/jmps.170616

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  • Hydrogen incorporation mechanisms in forsterite: New insights from H-1 and Si-29 NMR spectroscopy and first-principles calculation

    Xianyu Xue, Masami Kanzaki, Doreen Turner, Dominik Loroch

    AMERICAN MINERALOGIST   102 ( 3 )   519 - 536   2017.3

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    Language:English   Publisher:MINERALOGICAL SOC AMER  

    The presence of water (hydrogen) in nominally anhydrous mantle minerals may have profound effects on their physical properties (e.g., electrical conductivity, diffusivity, rheology), and these effects are expected to depend on how water is incorporated in the crystal structure. For olivine, the most abundant upper mantle mineral, despite extensive studies, mostly using vibrational spectroscopy, the interpretations are still not well constrained. To provide better understanding on this issue, we carried out a comprehensive H-1 and Si-29 NMR study on an Mg2SiO4 forsterite sample containing about 0.5 wt% H2O synthesized at 12 GPa and 1200 degrees C, complemented by Raman measurement and first-principles calculation of the geometry, stability, and NMR parameters of model structures. The Raman spectra contain relatively sharp O-H stretching bands near 3612, 3579, and 3567 cm(-1) and a broader band near 3547 cm(-1), similar to previous reports. The H-1 static and MAS NMR data revealed that there are two main populations of protons in the hydrous forsterite structure, one experiencing strong (H-1H)-H-1 homonuclear dipolar couplings and contributing to a broad peak near 2.4 ppm, and another with weaker dipolar couplings and contributing to a narrower peak near 1.2 ppm in the MAS NMR spectrum at 30 kHz. Two-dimensional H-1 CRAMPS-MAS NMR measurements confirmed that the two proton components belong to the same phase and the contrast in MAS NMR peak width is largely due to difference in the strength of H-1-H-1 homonuclear dipolar couplings. In addition, there is also a very weak, narrow H-1 MAS NMR peak near 7.3 ppm (contributing to < 0.1% of the total intensity) due to protons that are more remote from the two main components. First-principles calculation confirmed that the two main proton components can be attributed to the hydrogarnet-like substitution mechanism of four H ions for one Si [(4H) Si] in a tetrahedral site of olivine, but unlike hydrogarnet with one of the protons pointing away from the tetrahedral center and located in an adjacent interstitial site, thus experiencing weaker dipolar couplings than those in the vicinity of the vacant tetrahedron; the very weak narrow peak near 7.3 ppm can be attributed to the substitution mechanism of two H ions for one Mg in an M1 site [(2H)M-1] of forsterite. The H-1-Si-29 CP-MAS NMR spectra revealed both a broad peak encompassing the position for OH defect-free forsterite (-61.7 ppm) and a narrower peak at higher frequency (-60.9 ppm). First-principles calculation indicates that these peaks are accountable by the same models as for the H-1 NMR data. Thus, this study has provided unambiguous evidence supporting that hydrogen is incorporated in forsterite at relatively high-pressure dominantly as (4H) Si defects, with (2H) M1 defects playing only a very minor role. The much larger H-1 chemical shift for protons associated with the latter (than the former) is correlated with stronger hydrogen bonding for the latter, which in turn reflects difference in bonding environments of the OH groups (with the latter bonded to a Si, and the former only bonded to Mg). Similar correlation applies to the O-H stretching frequency.
    The (4H) Si defects are responsible for the observed high-frequency O-H stretching bands (> 3450 cm(-1)), and the (2H) M1 defects give lower frequencies (undetected here due to low abundance, but most likely near 3160-3220 cm(-1) as previously reported) in vibrational spectra. These results can serve as a guide for (re-) interpretation of infrared and Raman spectroscopic data on hydrous olivine produced under different pressure and silica activity conditions, and require reconsideration of any models for the effects of water on physical properties of olivine based on different interpretations of such data. This study also demonstrated the usefulness of the combined solid-state NMR and first-principles calculation approach in unraveling the hydrogen incorporation mechanisms in nominally anhydrous minerals.

    DOI: 10.2138/am-2017-5878

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  • Crystal structures of two oxygen-deficient perovskite phases in the CaSiO3?CaAlO2.5 join

    Masami Kanzaki, Xianyu Xue, Ye Wu, Shufang Nie

    Physics and Chemistry of Minerals   1 - 17   2017

  • Cation distribution in Mg–Zn olivine solid solution: a 29Si MAS NMR and first–principles calculation study

    KANZAKI Masami, XUE Xianyu

    Journal of Mineralogical and Petrological Sciences   111 ( 4 )   292 - 296   2016

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    Language:English   Publisher:Japan Association of Mineralogical Sciences  

    <p>In order to clarify cation distributions in the M1 and M2 sites of (Mg,Zn)2SiO4 olivine solid solution, 29Si MAS NMR spectroscopic measurement and first–principles NMR parameter calculation were conducted. The 29Si MAS NMR spectra of (Mg0.95Zn0.05)2SiO4 and (Mg0.90Zn0.10)2SiO4 olivine samples reveled three new peaks at relative chemical shift differences of 0.2, 1.1 and 2.3 ppm from the main peak of forsterite (−61.8 ppm). These shifts can be attributed to changes in the second–nearest–neighbors of Si due to substitution of Mg by Zn. Based on first–principles calculations, these peaks can be assigned to the following three groups of local Si environments in the order of increasing shift from the main peak of forsterite: i) Si tetrahedra with one corner–shared Zn in M1 or M2 octahedron, ii) Si tetrahedra with one edge–shared Zn in M2 octahedron, and iii) Si tetrahedra with one edge–shared Zn in M1 octahedron. Since the last two peaks are well separated from the others, the relative abundances of Zn in the M1 and M2 sites can be quantified using these peaks. Preference of Zn for M1 site over M2 site was inferred from the observed peak intensities. The present study demonstrated the usefulness of 29Si MAS NMR spectroscopy for quantitatively studying cation distributions in solid solutions.</p>

    DOI: 10.2465/jmps.151104a

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  • Hydroxyl speciation in felsic magmas

    Wim J. Malfait, Xianyu Xue

    GEOCHIMICA ET COSMOCHIMICA ACTA   140   606 - 620   2014.9

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    Language:English   Publisher:PERGAMON-ELSEVIER SCIENCE LTD  

    The hydroxyl speciation of hydrous, metaluminous potassium and calcium aluminosilicate glasses was investigated by Al-27-H-1 cross polarization and quantitative H-1 MAS NMR spectroscopy. Al-OH is present in both the potassium and the calcium aluminosilicate glasses and its H-1 NMR partial spectrum was derived from the Al-27-H-1 cross polarization data. For the calcium aluminosilicate glasses, the abundance of Al-OH could not be determined because of the low spectral resolution. For the potassium aluminosilicate glasses, the fraction of Al-OH was quantified by fitting its partial spectrum to the quantitative H-1 NMR spectra. The degree of aluminum avoidance and the relative tendency for Si-O-Si, Si-O-Al and Al-O-Al bonds to hydrolyze were derived from the measured species abundances. Compared to the sodium, lithium and calcium systems, potassium aluminosilicate glasses display a much stronger degree of aluminum avoidance and a stronger tendency for the Al-O-Al linkages to hydrolyze. Combining our results with those for sodium aluminosilicate glasses (Malfait and Xue, 2010a), we predict that the hydroxyl groups in rhyolitic and phonolitic magmas are predominantly present as Si-OH (84-89% and 68-78%, respectively), but with a significant fraction of Al-OH (11-16% and 22-32%, respectively). For both rhyolitic and phonolitic melts, the AlOH/(AlOH + SiOH) ratio is likely smaller than the Al/(Al + Si) ratio for the lower end of the natural temperature range but may approach the Al/(Al + Si) ratio at higher temperatures. (C) 2014 Elsevier Ltd. All rights reserved.

    DOI: 10.1016/j.gca.2014.05.017

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  • NMR Spectroscopy of Inorganic Earth Materials

    Jonathan F. Stebbins, Xianyu Xue

    SPECTROSCOPIC METHODS IN MINERALOLOGY AND MATERIALS SCIENCES   78 ( 1 )   605 - 653   2014

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    Language:English   Publisher:MINERALOGICAL SOC AMER  

    DOI: 10.2138/rmg.2014.78.15

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  • Crystal structures of Zn2SiO4 III and IV synthesized at 6.5-8 GPa and 1,273 K

    Xianyu Liu, Masami Kanzaki, Xianyu Xue

    PHYSICS AND CHEMISTRY OF MINERALS   40 ( 6 )   467 - 478   2013.6

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    Language:English   Publisher:SPRINGER  

    We report the crystal structures determined under ambient condition for two Zn2SiO4 polymorphs synthesized at 6.5 GPa and 1,273 K (phase III) and 8 GPa and 1,273 K (phase IV) and also compare their Si-29 MAS NMR spectroscopic characteristics with those of other Zn2SiO4 polymorphs (phases I, II and V). Electron microprobe analysis revealed that both of phases III and IV are stoichiometric like the lower-pressure polymorphs (phases I and II), contrary to previous report. The crystal structures were solved using an ab initio structure determination technique from synchrotron powder X-ray diffraction data utilizing local structural information from Si-29 MAS NMR as constraints and were further refined with the Rietveld technique. Phase III is orthorhombic (Pnma) with a = 10.2897(5), b = 6.6711(3), c = 5.0691(2) a"&lt;&lt;. It is isostructural with the high-temperature (Zn1.1Li0.6Si0.3)SiO4 phase and may be regarded as a 'tetrahedral olivine' type that resembles the 'octahedral olivine' structure in the (approximately hexagonally close packed) oxygen arrangement and tetrahedral Si positions, but has Zn in tetrahedral, rather than octahedral coordination. Phase IV is orthorhombic (Pbca) with a = 10.9179(4), b = 9.6728(4), c = 6.1184(2) a"&lt;&lt;. It also consists of tetrahedrally coordinated Zn and Si and features unique edge-shared Zn2O6 dimers. The volumes per formula under ambient condition for phases III and IV are both somewhat larger than that of the lower-pressure polymorph, phase II, suggesting that the two phases may have undergone structural changes during temperature quench and/or pressure release.

    DOI: 10.1007/s00269-013-0584-6

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  • Structural Characterization of Moganite-Type AlPO4 by NMR and Powder X-ray Diffraction

    Masami Kanzaki, Xianyu Xue

    INORGANIC CHEMISTRY   51 ( 11 )   6164 - 6172   2012.6

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    Language:English   Publisher:AMER CHEMICAL SOC  

    Structural characterization of a new high-pressure AlPO4 phase synthesized at 5 GPa and 1500 degrees C is reported. The phase is monoclinic (P2/a) with a = 8.7437(1) angstrom, b = 4.8584(1) angstrom, c = 10.8600(2) angstrom, beta = 90.124(1)degrees (Z = 6). P-31 MAS NMR and two-dimensional (2D) Al-27 triple-quantum (3Q) MAS NMR revealed that it contains two tetrahedral P sites of 1:2 abundance ratio, and two tetrahedral Al sites with 1:2 ratio. 2D P-31 dipolar-recoupled double-quantum (DQ) MAS NMR and Al-27 -&gt; P-31 dipolar-based (through-space) and J coupling-based (through-bond) 3Q-heteronuclear correlation (HETCOR) experiments provided direct information on the linkages of these sites. The crystal structure was solved and refined from synchrotron powder X-ray diffraction data utilizing the information from NMR. The phase is isostructural to moganite, a rare SiO2 polymorph, and its structure can be derived from the latter via an ordered replacement of tetrahedral Si sites by Al and P. The NMR parameters of the phase were also calculated by first-principles method, which are consistent with those observed. Contrary to the other moganite phases known to date (i.e., SiO2 and PON), moganite-AlPO4 has a higher-pressure stability field than the corresponding quartz phase. This is the first moganite-type phase found in the ABX(4) system.

    DOI: 10.1021/ic300167k

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  • Distinct Si-29 MAS NMR Peaks from Si-Al Permutation on Neighboring T Sites of Unequal Si-O-T Angles: Direct Evidence from J-Resolved Experiment on K-Cymrite (KAlSi3O8 center dot H2O)

    Xianyu Xue, Masami Kanzaki

    JOURNAL OF PHYSICAL CHEMISTRY C   116 ( 19 )   10714 - 10722   2012.5

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    Si-29 MAS NMR is a well-established tool for quantitative characterization of Si-Al distribution in aluminosilicates. In framework aluminosilicates, all tetrahedrally coordinated Si/Al (T) are linked via bridging oxygens to four other Si/Al (Q(4)). Each crystallographically unique T site is commonly assumed to give at most five Si-29 NMR peaks with chemical shift spacing around 5 ppm, corresponding to five Si units each linked to nSi and (4 - n)Al (n = 0-4), abbreviated as Si(nSi) hereafter. Here we report a detailed one- and two-dimensional (2D) Si-29 NMR study on K-cymrite (KAlSi3O8 center dot H2O), which possesses a double-layered structure with all Si/Al distributed in one crystallographically unique T site (Q(4)). Contrary to general belief, more than five Si-29 MAS NMR peaks were resolved. These peaks are attributable, via 2D J-coupling mediated experiments, to Si(nSi)(n = 0-4), with two peaks each (similar to 2 ppm spacing) for n = 1-3. The latter corresponds to different permutations of the nSi(4 - n)Al over neighboring T sites of two distinct Si-O-T angles (139 and 180 degrees). This suggests for the first time that the Si-29 chemical shift varies with Si-O-Si and Si-O-Al angles differently. Si-Al exchange over neighboring T sites of unequal Si-O-T angles is another possible cause for multiple Si-29 NMR peaks.

    DOI: 10.1021/jp3008859

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  • Raman and NMR spectroscopic characterization of high-pressure K-cymrite (KAlSi3O8 center dot H2O) and its anhydrous form (kokchetavite)

    Masami Kanzaki, Xianyu Xue, Julien Amalberti, Qian Zhang

    JOURNAL OF MINERALOGICAL AND PETROLOGICAL SCIENCES   107 ( 2 )   114 - 119   2012.4

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    To facilitate identification of high-pressure K-cymrite (KAlSi3O8 center dot H2O) phase and its anhydrous form (kokchetavite) in natural rocks, we have synthesized both phases and have characterized them by micro-Raman and NMR spectroscopy. K-cymrite was synthesized at 5 GPa and 800 degrees C. Kokchetavite was obtained by dehydrating K-cymrite at ambient pressure and 550 degrees C. The H-1 MAS and H-1-Si-29 CP MAS NMR spectra of K-cymrite are consistent with the reported crystal structure that contains H2O molecules and has a disordered Si-Al distribution. The Raman spectra obtained under ambient conditions for K-cymrite (and kokchetavite) contain major peaks at 114.0 (109.1), 380.2 (390.0) and 832.5 (835.8) cm(-1). For K-cymrite, OH stretching vibration is also observed at 3541 cm(-1) with a shoulder at 3623 cm(-1). The Raman spectrum for kokchetavite is consistent with that previously reported for a natural sample found as inclusions in clinopyroxenes and garnets in a garnet-pyroxene rock. However, the data for K-cymrite are inconsistent with the Raman features of a previously reported "relict K-cymrite in K-feldspar" from an eclogite. Pressure- and temperature-dependencies of the Raman shifts for the strongest peak of both phases are also reported.

    DOI: 10.2465/jmps.111020i

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  • Neutron and X-Ray Diffraction and IR and 1H and 29Si NMR Spectroscopic Investigation of Armenite: Behavior of Extra Framework Ca Cations and H2O Molecules in Microporous Silicates

    Charles A. Geiger, G. Diego Gatta, Xianyu Xue, Gary J. McIntyre

    Zeitschrift fur Kristallographie   227 ( 7 )   411 - 426   2012

  • Unique crystal chemistry of two polymorphs of topaz-OH: A multi-nuclear NMR and Raman study

    Xianyu Xue, Masami Kanzaki, Hiroshi Fukui

    AMERICAN MINERALOGIST   95 ( 8-9 )   1276 - 1293   2010.8

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    A new polymorph of topaz-OH (denoted as topaz-OH H) was recently discovered at higher P-T conditions than has been known thus far (denoted as topaz-OH I). High-resolution (1)H, (29)Si, and (27)Al nuclear magnetic resonance (NMR) and micro-Raman spectroscopy are applied to shed light on the crystal chemistry of both polymorphs. Topaz-OH I, synthesized at 7 GPa and 640 degrees C, is stoichiometric (Si/Al = 0.5) with a largely ordered local structure. Higher P-T topaz-OH I synthesized at conditions close to the polymorphic phase transition boundary, on the other hand, shows lower Si/Al ratios (0.44-0.45) and greater local structural disorder [including a small fraction (similar to 3%) of octahedral Si with a unique (29)Si chemical shift near 133 ppm]. The latter may be accounted for by the development of defects (Si/Al in normally vacant octahedral sites and vacancies in the tetrahedral sites) at higher P-T conditions. Topaz-OH II synthesized at 13.5 similar to 14 GPa and 1300 similar to 1400 degrees C similarly exhibits low Si/Al ratios (0.41-0.46). The NMR and Raman spectra for these topaz-OH II are, in general, broader and revealed a substantial fraction (33-37%) of octahedral Si with a range of (29)Si chemical shifts (-130 to -190 ppm), a small fraction (2-3%) of tetrahedral Al, and a range of (and overall shorter) hydrogen-bonding distances than topaz-OH I. Therefore, the phase transition from topaz-OH I to II is characterized by both a significant increase in the occupied octahedral/tetrahedral site ratio as well as disordering of cation distribution, which is unique from the viewpoint of crystal chemistry.

    DOI: 10.2138/am.2010.3471

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  • The partial H-1 NMR spectra of Al-OH and molecular H2O in hydrous aluminosilicate glasses: Component-Resolved analysis of Al-27-H-1 cross polarization and H-1 spin-echo MAS NMR spectra

    Wim J. Malfait, Xianyu Xue

    SOLID STATE NUCLEAR MAGNETIC RESONANCE   37 ( 3-4 )   60 - 68   2010.5

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    Language:English   Publisher:ACADEMIC PRESS INC ELSEVIER SCIENCE  

    The Component-Resolved methodology was applied to H-1 spin-echo and Al-27-H-1 cross polarization (CP) MAS NMR data of aluminosilicate glasses. The method was able to resolve two components with different T2 relaxation rates, hydroxyl groups (OH) and molecular water (H2Omol), from the spin-echo data and to determine partial spectra and the relative abundances of OH and H2Omol. The algorithm resolved two to three components with different Al-27-H-1 CP dynamics from the Al-27-H-1 cross polarization data; the obtained partial NMR spectra for Al-OH are in excellent agreement with those obtained previously from the difference spectra between spectra with various contact times and confirm previous quantitative results and models for the Al-OH, Si-OH and H2Omol speciation (Malfait and Xue, 2010). (C) 2010 Elsevier Inc. All rights reserved.

    DOI: 10.1016/j.ssnmr.2010.04.002

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  • The nature of hydroxyl groups in aluminosilicate glasses: Quantifying Si-OH and Al-OH abundances along the SiO2-NaAlSiO4 join by H-1, Al-27-H-1 and Si-29-H-1 NMR spectroscopy

    Wim J. Malfait, Xianyu Xue

    GEOCHIMICA ET COSMOCHIMICA ACTA   74 ( 2 )   719 - 737   2010.1

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    The combined results of Al-27-H-1 and H-1-Si-29-H-1 cross polarization NMR experiments for hydrous glasses (containing 0.5-2 wt% water) along the SiO2-NaAlSiO4 join confirm that the dissolution mechanism of water in aluminosilicate glasses is fundamentally the same as for Al-free systems, i.e. the dissolved water ruptures oxygen bridges and creates Si-OH and Al-OH groups, in addition to forming molecular water (H2Omol). The fraction of Al-OH increases non-linearly as the Al content increases with up to half of the OH groups as Al-OH for compositions close to NaAlSiO4. The relative abundances of the different species are controlled by the degree of Al-avoidance and the relative tendency of hydrolysis of the different types of oxygen bridges, Si-O-Si, Si-O-Al and Al-O-Al. A set of homogeneous reactions is derived to model the measured Al-OH/Si-OH speciation, and the obtained equilibrium constants are in agreement with literature data on the degree of Al-avoidance. With these equilibrium constants, the abundance of the different oxygen species, i.e. Si-O-Si, Si-O-Al, Al-O-Al, Si-OH, Al-OH and H2Omol, can be predicted for the entire range of water and Al contents. (c) 2009 Elsevier Ltd. All rights reserved.

    DOI: 10.1016/j.gca.2009.10.036

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  • Si-Al distribution in high-pressure CaAl4Si2O11 phase: A Si-29 and Al-27 NMR study

    Xianyu Xue, Shuangmeng Zhai, Masami Kanzaki

    AMERICAN MINERALOGIST   94 ( 11-12 )   1739 - 1742   2009.11

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    High-resolution Si-29 and Al-27 NMR techniques have been applied to resolve the Si-Al distribution and coordination in the high-pressure CaAl4Si2O11 (CAS) phase, a potentially important mineral in subducted crustal materials in the deep mantle that has a unique hexagonal ferrite structure containing two octahedral (M1; M2) and one trigonal bipyramidal sites. The Si-29 MAS NMR spectra of the CAS phase synthesized at 20 GPa and 1400 similar to 1600 degrees C show two broad, asymmetric peaks near -92.7 and -182.7 ppm with an intensity ratio of 1:3, suggesting that 1/4 of the Si are in tetrahedral coordination and 3/4 in octahedral coordination. Therefore, the trigonal bipyramidal and M1 octahedral sites are each occupied by equal proportions of Si and AI, and the former are effectively half-occupied face-sharing tetrahedra (at least for Si). The Al-27 MAS and 3Q MAS NMR spectra contain only one unresolved peak typical of octahedral Al with a range of quadrupolar coupling constants.

    DOI: 10.2138/am.2009.3348

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  • Water speciation in hydrous silicate and aluminosilicate glasses: Direct evidence from Si-29-H-1 and Al-27-H-1 double-resonance NMR

    Xianyu Xue

    AMERICAN MINERALOGIST   94 ( 2-3 )   395 - 398   2009.2

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    Through a combination of H-1 MAS NMR, H-1 -&gt; Si-29 -&gt; H-1 double cross-polarization (CP) MAS NMR and Al-27 -&gt; H-1 CP MAS NMR, different OH species [SiOH, AlOH, and (Ca,Mg)OH (free OH)] have been unambiguously identified for hydrous Ca,Mg-(alumino)silicate glasses. This confirms my earlier speciation assignments made partially on the basis of H-1 chemical shift arguments. The dissoution mechanisms of water in both Al-free silicate and aluminosilicate glasses (quenched melts) are fundamentally similar. For relatively polymerized compositions, it involves dominantly the formation of TOH species (T: Si, Al) through the rupture of T-O-T linkages, in addition to molecular H2O; for more depolymerized compositions containing network-modifying cations of large field strength (e.g., Ca, Mg), free Oil species are also important.

    DOI: 10.2138/am.2009.3088

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  • Proton distributions and hydrogen bonding in crystalline and glassy hydrous silicates and related inorganic materials : insights from high-resolution solid-state NMR spectroscopy

    XUE X. Y.

    Journal of the American Ceramic Society   92 ( 12 )   2803 - 2830   2009

  • Dense hydrous magnesium silicates, phase D, and superhydrous B: New structural constraints from one- and two-dimensional (29)Si and (1)H NMR

    Xianyu Xue, Masaw Kanzak, Anton Shatskiy

    AMERICAN MINERALOGIST   93 ( 7 )   1099 - 1111   2008.7

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    To gain new structural insights into phase D and superhydrous B, two phases of potential mantle water reservoir, we have applied a range of one- (1D) and two-dimensional (2D) (1)H and (29)Si NMR techniques, as well as Raman spectroscopy, to samples synthesized at 24 GPa and 900 similar to 1100 degrees C. These data have revealed that phase D is characterized by disordered and varying local structures around both Si and H. The (29)Si NMR spectra of phase D contain a nearly symmetric, broad peak near -177.7 ppm, attributable to octahedral Si with local structural disorder. The high-resolution (1)H CRAMPS spectra of phase D contain a main broad peak near 12.6 ppm with shoulders near 10 and 7 ppm, suggesting a distribution of hydrogen bonding distances. For superhydrous B, our comprehensive 2D (1)H and (29)Si NMR results have clearly revealed that it contains dissimilar hydrogen (H1-H2) pairs and one tetrahedral Si site, consistent with space group Pnn2.

    DOI: 10.2139/am.2008.2751

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  • Structure of hydrous aluminosilicate glasses along the diopside-anorthite join : a comprehensive one- and two- dimensional ^1H and ^<27>Al NMR study

    XUE X.

    Geochimica et Cosmochimica Acta   72 ( 6 )   2331 - 2348   2008

  • Multi-nuclear, multi-dimensional solid-state NMR spectroscopy as an attractive structural probe: applications to hydrous high-pressure minerals and aluminosilicate glasses

    XUE Xianyu, KANZAKI Masami

    Chikyukagaku   42 ( 4 )   133 - 155   2008

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    Language:Japanese   Publisher:The Geochemical Society of Japan  

    Knowledge of the atomic structures of Earth's materials is indispensible for the understanding/modeling of macroscopic geochemical processes. Solid-state NMR spectroscopy offers a rich variety of advanced multi-nuclear, multi-dimensional techniques that can provide not only quantitative information about local structures around different elements (isotopes), but also direct information concerning atomic connectivities. Recently, we have applied some of these techniques to unravel the structures of (1) high-pressure hydrous minerals in the MgO-SiO2-H2O and Al2O3-SiO2-H2O systems (e.g. phase egg, δ-AlOOH, phase D, superhydrous B), which represent potential water reservoirs in the Earth's mantle, and (2) hydrous (alumino) silicate glasses (quenched melts), which serve as analogs for natural magmas. For the hydrous minerals, the states of Si-Al and Si-Mg order/disorder among octahedral sites and hydrogen distribution and hydrogen-bonding distances were clearly revealed. Such information would have been difficult to obtain by any other single technique. For the hydrous aluminosilicate melts, advanced NMR techniques provided the key information needed to end a long-standing controversy concerning the water dissolution mechanisms. Some of these results are summarized here to demonstrate the usefulness and wonder of advanced solid-state NMR spectroscopy.

    DOI: 10.14934/chikyukagaku.42.133

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  • High-pressure δ-Al(OH)3 and δ-AlOOH phases and isostructural hydroxides/oxyhydroxides: New structural insights from high-resolution1H and27Al NMR

    Xianyu Xue, Masami Kanzaki

    Journal of Physical Chemistry B   111 ( 46 )   13156 - 13166   2007.11

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    Language:English   Publisher:American Chemical Society  

    In order to shed light on the proton distributions and order/disorder in high-pressure δ-Al(OH)3 and δ-AlOOH phases, two-dimensional, high-resolution 1H CRAMPS (FSLG)-MAS NMR and 27Al 3QMAS NMR spectra have been obtained. For δ-Al(OH) 3, the 1H CRAMPS-MAS NMR revealed two peaks with an intensity ratio close to 2:1. The 27Al MAS and 3QMAS NMR suggest a single Al site with a well-defined local structure. For δ-AlOOH, the 1H and 27Al NMR indicate the presence of a single H and Al site each. These results are consistent with crystal structures refined from X-ray diffraction. For comparison, 1H MAS and CRAMPS-MAS NMR spectra were also obtained for several other hydroxides/oxyhydroxides, including In(OH)3 and InOOH that have similar structures to δ-Al(OH) 3 and δ-AlOOH, respectively. These data not only provide additional insights into the proton distributions in these important crystal structure classes but also together provide a better defined quantitative correlation between 1H chemical shift and hydrogen-bonding O⋯O distance. © 2007 American Chemical Society.

    DOI: 10.1021/jp073968r

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  • Al coordination and water speciation in hydrous aluminosilicate glasses: Direct evidence from high-resolution heteronuclear H-1-Al-27 correlation NMR

    Xianyu Xue, Masami Kanzaki

    SOLID STATE NUCLEAR MAGNETIC RESONANCE   31 ( 1 )   10 - 27   2007.2

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    Language:English   Publisher:ACADEMIC PRESS INC ELSEVIER SCIENCE  

    dIn order to shed light on the dissolution mechanisms of water in depolymerized aluminosilicate melts/glasses, a comprehensive one(113) and two-dimensional (2D) NMR study has been carried out on hydrous Ca- and Mg-aluminosilicate glasses of a haplobasaltic composition. The applied techniques include 1D H-1 MAS NMR and Al-27 -&gt; H-1 cross-polarization (CP) MAS NMR, and 2D H-1 NOESY and double-quantum (DQ) MAS NMR, Al-27 triple-quantum (3Q) MAS NMR and 27 -&gt; H-1 heteronuclear correlation (HETCOR) and 3QMAS/HETCOR NMR. Ab initio calculations were also performed to place additional constraints on the 1H NMR characteristics of AlOH and Si(OH)AI groups. This study has revealed, for the first time, the presence of free OH (i.e. (Ca, Mg)OH), SiOH and AlOH species, in addition to molecular H2O, in hydrous glasses of a depolymerized alummosilicate composition. The AlOH groups are mostly associated with four-coordinate Al, but some are associated with five- and six-coordinate Al. (c) 2006 Published by Elsevier Inc.

    DOI: 10.1016/j.ssnmr.2006.11.001

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  • Cation order and hydrogen bonding of high-pressure phases in the Al2O3-SiO2-H2O system: An NMR and Raman study.

    Xue, X, Kanzaki, M, Fukui, H, Ito, E, Hashimoto, T

    American Mineralogist,   2006

  • Depolymerization effect of water in aluminosilicate glasses: direct evidence from 1H-27Al heteronuclear correlation NMR.

    Xue, X, Kanzaki, M

    American Mineralogist,   2006

  • Sulfur speciation and network structural changes in sodium silicate glasses: Constraints from NMR and Raman spectroscopy

    T Tsujimura, XY Xue, M Kanzaki, MJ Walter

    GEOCHIMICA ET COSMOCHIMICA ACTA   68 ( 24 )   5081 - 5101   2004.12

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    Language:English   Publisher:PERGAMON-ELSEVIER SCIENCE LTD  

    Information about the state of Sulfur in silicate melts and glasses is important in both earth sciences and materials sciences. Because of its variety of valence states from S2- (sulfide) to S6+ (Sulfate). the speciation of sulfur dissolved in silicate melts and glasses is expected to be highly dependent on the oxygen fugacity. To place new constraint on this issue, we have synthesized sulfur-bearing sodium silicate glasses (quenched melts) front starting materials containing sulfur of different valence states (Na2SO4, Na2SO3, Na2S2O3 and native S) using an internally heated gas pressure vessel, and have applied electron-induced SKalpha X-ray fluorescence, micro-Raman and NMR spectroscopic techniques to probe their structure. The wavelength shift of SKa X-rays revealed that the differences in the valence state of sulfur in the starting compounds are largely retained in the synthesized sulfur-bearing glasses, with a small reduction for more oxidized samples. The Si-29 MAS NMR spectra of all the glasses contain no peaks attributable to the SiO4-nSn (with n &gt; 0) linkages. The Raman spectra are consistent with the coexistence of sodium sulfate (Na2SO4) species and one or more types of more reduced sulfur species containing S-S linkages in all the sulfur-bearing silicate glasses, with the former dominant in glasses produced from Na2SO4-doped starting materials, and the latter more abundant in more reduced glasses. The 29Si MAS MAR and Raman spectra also revealed changes in the silicate network Structure of the sulfur-bearing glasses, which can be interpreted in terms of change:, in the chemical composition and sulfur speciation. Copyright (C) 2004 Elsevier Ltd.

    DOI: 10.1016/j.gca.2004.08.029

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  • Dissolution mechanisms of water in depolymerized silicate melts: Constraints from H-1 and Si-29 NMR spectroscopy and ab initio calculations

    XY Xue, M Kanzaki

    GEOCHIMICA ET COSMOCHIMICA ACTA   68 ( 24 )   5027 - 5057   2004.12

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    Language:English   Publisher:PERGAMON-ELSEVIER SCIENCE LTD  

    Dissolution of water in magmas significantly affects phase relations and physical properties. To shed new light on the this issue, we have applied H-1 and Si-29 nuclear magnetic resonance. (NMR) lspectroscopic techniques to hydrous silicate glasses (quenched melts) in the CaO-MgO-SiO2 (CMS). Na2O-SiO2,Na2O-CaO-SiO2 and Li2O-SiO2 systems. We have also carried out ab initio molecular orbital calculations on representative clusters to gain insight into the experimental results.
    The most prominent result is the identification of a major peak at similar to1.1 to 1.7 ppm in the H-1 MAS NMR spectra for all the hydrous CMS glasses. On the basis of experimental NAIR data for crystalline phase:, and ab initio calculation results. this peak can be unambiguously attributed to (Ca,Mg)OH groups. Such OH groups, like free oxygens, are only linked to metal cations. but not part of the silicate network. and are thus referred to as free hydroxyls in the paper. This represents die first direct evidence for a substantial proportion (similar to13-29%) of the dissolved water as free hydroxyl groups in quenched hydrous silicate melts. We have found that free hydroxyls are favored by (1) more depolymerized melts and (2) network-modifying cations of higher field strength (Z/R-2: Z: charge, R: cation-oxygen bond length) in the order Me &gt; Ca &gt; Na. Their formation is expected to cause an increase in the melt polymerization, contrary to the effect of SiOHi formation. The Si-29 MAS NMR results are consistent with such an interpretation. This water dissolution mechanism could be particularly important for ultramafic and mafic magmas.
    The H-1 MAS NMR spectra for glasses of all the studied compositions contain peaks in the 4 to 17 ppm region, attributable to SiOH of a range of strength of hydrogen bonding and molecular H2O. The relative population of SiOH with strong hydrogen bonding grows with decreasing field strength of the network-modifying cations. Ab initio calculations confirmed that this trend largely reflects hydrogen bonding with nonbridging oxygens. Copyright (C) 2004 Elsevier Ltd.

    DOI: 10.1016/j.gca.2004.08.016

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  • Structure and properties of silicate melts and fluids. Geochimica et Cosmochimica Acta,

    Xue, X, Kanzaki, M, Neuville, D.R, Kawamoto, T

    Geochimica et Cosmochimica Acta   2004

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  • An ab initio calculation of the 17O and 1H NMR parameters for various OH groups: Implications to the speciation and dynamics of dissolved water in silicate glasses

    Xue, X, Kanzaki, M

    Journal of Physical Chemistry B   2001

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  • An ab initio calculation of 17O and 29Si NMR parameters for SiO2 polymorphs

    Xue, X, Kanzaki, M

    Solid State Nuclear Magnetic Resonance   2000

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  • NMR characteristics of possible oxygen sites in aluminosilicate glasses and melts: an ab initio study.

    Xue, X, Kanzaki, M

    Journal of Physical Chemistry B   1999

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Presentations

  • Hydrogen incorporation mechanism in synthetic katoite-grossular and natural grossular: 1H static and MAS NMR and first-principles calculation

    Goldschmidt 2017  2017 

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  • Application of High-resolution Solid-State NMR Spectroscopy to Earth And Planetary Materials

    International Symposium Misasa VI  2016 

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  • Application of High-resolution Solid-State NMR Spectroscopy to Earth And Planetary Materials

    国際シンポジウムMISASA VI “Frontiers in Earth and Planetary Materials Research: Origin, Evolution and Dynamics”  2016 

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  • Hydrogen incorporation mechanisms in forsterite: 1H NMR measurement and first-principles calculation

    Goldschmidt2016  2016 

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  • グロッシュラーとフォルステライトにおける4H=1Si置換:NMR分光法及び第一原理計算による解明

    日本鉱物科学会2016年度年会  2016 

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  • ”無水”鉱物における水の溶解機構:固体NMR及び第一原理計算による解明

    第58回固体NMR・材料フォーラム  2015 

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  • 固体NMRの無機地球物質へ応用

    岡山大学異分野融合研究育成支援事業 シンポジウム 固体NMRの利用促進と異分野連携研究展開  2015 

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  • Application of Solid-State NMR Spectroscopy to Earth And Planetary Materials: Activity Report and Future Perspective

    国際シンポジウムMISASA V “Comprehensive Exploration of the Solar System: Sample Return and Analysis”  2015 

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  • Application of Solid-State NMR Spectroscopy to Earth And Planetary Materials: Activity Report and Future Perspective

    International Symposium MISASA V  2015 

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  • CO2 speciation in Ca- and Na- aluminosilicate glasses as a function of melt polymerization: A multi-nuclear NMR study

    Goldschmidt 2014  2014 

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  • NMR crystallography of high-pressure silicate minerals and related inorganic materials

    EUROMAR2013  2013 

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  • Breakdown of a common notion for 29Si NMR of aluminosilicates: Information from J-resolved and CPMG measurements

    第51回NMR討論会  2012 

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  • Water speciation in sodium silicate glasses (quenched melts): A comprehensive NMR study

    AGU fall meeting 2012  2012 

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  • アルカリケイ酸塩メルト(ガラス)におけ る水の溶解機構

    日本鉱物科学会2012年度年会  2012 

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  • Crystal structures of three new AlPO4 high-pressure phases from powder X-ray diffraction, NMR and first principles calculations, and their unique J-coupling characteristics

    第50回NMR討論会:記念国際シンポジウム  2011 

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  • K-cymrite (KAlSi3O8.H2O)とその無水相のラマン分光

    日本鉱物科学会年会  2011 

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  • アルミノ珪酸塩相のSi-29 NMR 特徴:J結合を利用した測定から見た意外な一面

    第50回 固体NMR・材料フォーラム  2011 

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  • K-cymriteの構造と特異な29Si NMR特徴

    日本鉱物科学会年会  2011 

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  • Water speciation in hydrous (alumino)silicate melts/glasses and quasi-chemical modeling

    Goldschmidt 2010  2010 

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  • Topaz-OHの相転移と結晶化学的特徴

    日本鉱物科学会年会  2010 

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  • 新しいAlPO4高圧相における高分解能NMRと粉末X線回折による構造決定及び31P-27Alと31P-31P間のJ結合を用いたNMRピークの帰属 2010年5月10日 oral

    第47回 固体 NMR・材料フォーラム  2010 

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  • 含水珪酸塩ガラス/メルトのおける含水種の分布と準化学モデリング

    日本鉱物科学会年会  2009 

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  • NMRと粉末X線回折法によるAlPO4高圧相の構造解析

    日本鉱物科学会年会  2009 

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  • Structures of high-pressure hydrous minerals: Insights from one- and two dimensional NMR spectroscopy

    4th Asian Conference on High Pressure Research  2008 

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  • (逆検知)27Al→1H及び1H→29Si→1H CPMAS NMR法による含水ケイ酸塩・アルミノ珪酸塩ガラス中の含水種の解明

    第44回 /9回の固体 NMR・材料フォーラム  2008 

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  • Structures of high-pressure hydrous minerals and aluminosilicate melts (glasses): Insights from one- and two-dimensional NMR spectroscopy

    第3回COE-21三朝国際シンポジウムMisasa-III "Origin, Evolution and Dynamics of the Earth,  2008 

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  • Proton distributions in high-pressure hydrous phases in the Al2O3-SiO2-H2O system: New insights from high-resolution 1H NMR spectroscopy

    Frontiers in Mineral Sciences 2007  2007 

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  • 1・2次元高分解能1Hと27Al NMRによる各種低圧・高圧オキシ水酸化物・水酸化物相の構造解明

    第42回 /7回の固体 NMR・材料フォーラム  2007 

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  • 高圧含水鉱物中の水素とSi-Mg-Al分布の秩序性:高度なNMR分光法による情報

    第48回高圧討論会, 2007年11月20日-22日、倉吉 * 薛 献宇・神崎 正美 (2007) 2007年11月20日、Oral, 1B11  2007 

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  • 多核種・多次元固体NMR分光法の鉱物・メルトへの応用

    日本地球化学会2007年度年会  2007 

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  • 高圧含水マグネシウムケイ酸塩D相及びsuperhydrous B相の構造:1・2次元1H、29Si NMRによる情報

    日本鉱物科学会2007年度年会  2007 

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  • Structure of hydrous silicate and aluminosilicate melts (glasses): Insights from one- and two-dimensional 1H and 27Al NMR

    Frontiers in Mineral Sciences 2007  2007 

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  • 高圧delta-Al(OH)3とdelta-AlOOH相及び同一構造 型In(OH)3とInOOH相中の水素:高分解能1H CRAMPS NMRとRaman分光法からの情報

    日本セラミックス協会 第20回秋季シンポジウム  2007 

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  • 含水ケイ酸塩・アルミノ珪酸塩メルト(ガラス)の構造解明:1次元及び2次元 1H 、 27Al NMRによる総合的アプローチ

    第4回強磁場固体NMRフォーラム/第39回固体 NMR・材料研究会 合同研究会  2006 

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  • Structure of hydrous aluminosilicate melts (glasses): ending a long-standing controversy by 1H-27Al HETCOR and 3QMAS/HETCOR NMR

    第45回NMR討論会  2006 

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  • Structure of hydrous (alumino)silicate melts (glasses): the end of a long-standing controversy

    国際シリケートメルトワークショップ  2006 

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  • Dissolution mechanisms of water in depolymerized aluminosilicate melts (glasses): a comprehensive one- and two-dimensional 1H, 29Si and 27Al NMR study

    19th General Meeting of the International Mineralogical Association (IMA),  2006 

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  • Cation order and hydrogen bonding of d-AlOOH, phase egg and aluminous stishovite: An NMR and Raman study

    19th General Meeting of the International Mineralogical Association (IMA),  2006 

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  • topaz-OH(Al2SiO4(OH)2)の高圧相:構造とNMR/Raman 分光による特徴

    日本地球惑星科学連合2006年大会  2006 

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  • High-pressure form of topaz-OH: Structure and characterization by NMR and Raman

    19th General Meeting of the International Mineralogical Association (IMA),  2006 

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  • 第一原理EFG計算とNMRへの応用

    日本鉱物学会年会  2005 

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  • 29Si and 27Al NMR characteristics of octahedral Si-Al disorder in high-pressure aluminosilicate minerals

    第44回NMR討論会-第1回アジア太平洋NMRシンポジウム合同会議,  2005 

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  • Al2O3-SiO2-H2O 系高圧相のカチオン秩序及び水素結合

    日本鉱物学会年会  2005 

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  • ナトリウムケイ酸塩メルトに対するいくつかの硫黄溶解機構;ラマンおよび29Si MAS NMR分光法

    地球惑星科学関連学会2004年合同大会  2004 

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  • Energetics, and vibrational and NMR characteristics of possible sulfur species in silicate melts: An ab initio calculation

    地球惑星科学関連学会2004年合同大会  2004 

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  • STABILITY AND NMR CHARACTERISTICS OF POSSIBLE SULUR SPECIES IN SILICATE MELTS AND GLASSES: AN AB INITIO CALCULATION

    XX International Congress on Glass  2004 

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  • The dissolution mechanism of water in alkaline earth silicate and aluminosilicate melts: One view from 1H MAS NMR

    地球惑星科学関連学会2004年合同大会  2004 

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  • Mg2SiO4リングウッダイト及びワーズレアイトに関する予備的29Si MAS NMR研究

    地球惑星科学関連学会2003年合同大会  2003 

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  • Effect of sulfate sulfur on structure of Na2O-SiO2 glasses; 29Si MAS NMR, Raman and FT-IR studies

    13th Annual V.M. Goldschmidt Conference,  2003 

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  • 含硫酸アルカリ珪酸塩ガラスの珪酸塩陰イオン(Qn種)分布:ラマンおよび29Si MAS NMR

    地球惑星科学関連学会2003年合同大会  2003 

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  • The dissolution mechanism of water in alkaline earth silicate and aluminosilicate melts: One view from 1H MAS NMR

    13th Annual V.M. Goldschmidt Conference,  2003 

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  • 29Si及び1H MAS NMRから見たケイ酸塩メルトにおける水の溶解機構の組成依存性

    地球惑星科学関連学会2002年合同大会  2002 

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  • NMR evidence for a new water dissolution mechanism in alkaline earth silicate melts

    12th Annual V.M. Goldschmidt Conference  2002 

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  • NMR分光法によるイオウを含むNa2O-SiO2系ガラスのネットワーク縮重合

    地球惑星科学関連学会2002年合同大会  2002 

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  • The dissolution mechanisms of forsterite and enstatite: Constraints from 29SI and 1H MAS NMR

    12th Annual V.M. Goldschmidt Conference  2002 

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  • Mg2SiO4フォルステライトの溶解機構: 29Si及び1H MAS NMRによる制約

    地球惑星科学関連学会2002年合同大会  2002 

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  • 非経験的分子軌道法による含水珪酸塩中のOH基のO-17, H-1,及びH-2 NMRパラメータの計算

    地球惑星科学関連学会2001年合同大会  2001 

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  • The effect of sulfur on silicate network structure in sodium silicate glasses

    International Symposium, Transport of Materials in the Dynamic Earth  2001 

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  • Ab Initio Calculation of the 17O and 1H NMR Parameters for Various OH Groups in Hydrous Silicates

    International Symposium, Transport of Materials in the Dynamic Earth  2001 

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  • NMR Evidence for a New Water Dissolution Mechanism in Depolymerized Silicate Melts: Results for Hydrous Diopside Composition

    International Symposium, Transport of Materials in the Dynamic Earth  2001 

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  • 縮重度の低いケイ酸塩メルトにおける水の新しい溶解機構 含水ダイオプサイドガラスのNMR結果

    地球惑星科学関連学会2001年合同大会  2001 

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  • 非経験的分子軌道法計算によるシリコン,酸素NMRパラメータの予測

    地球惑星科学関連学会2000年合同大会  2000 

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  • 含水珪酸塩ガラス中のOH基のNMR特徴:非経験的分子軌道法計算

    地球惑星科学関連学会2000年合同大会  2000 

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