Organization
Scheduled update Professor
Position
Professor
External link
XUE Xianyu
Degree
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Ph.D. (Geology) ( Stanford University )
Research Interests
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Magmalogy
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NMR spectroscopy
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Mineralogy
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鉱物学・マグマ学・NMR分光学
Research Areas
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Natural Science / Solid earth sciences
Education
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Stanford University Department of Geology
1990.1 - 1993.3
Country： United States
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University of Alberta Department of Geology
1986.9 - 1988.11
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Peking University Department of Geology
1980.9 - 1984.7
Country： China
Research History
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Okayama University The Institute for Planetary Materials Director
2018.4 - 2022.3
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Okayama University The Institute for Planetary Materials Professor
2016.4
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Okayama University Institute for Study of the Earth’s Interior Professor
2015.10 - 2016.3
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Okayama University Institute for Study of the Earth’s Interior Associate Professor
2007.4 - 2015.9
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Okayama University Institute for Study of the Earth’s Interior Associate professor
2005.4 - 2007.3
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Okayama University Institute for Study of the Earth’s Interior Associate professor
2002.12 - 2005.3
Professional Memberships
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日本セラミックス協会
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日本鉱物科学会
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日本核磁気共鳴学会
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日本地球惑星科学連合
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固体NMR材料フォーラム
Papers
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Unravelling the incorporation mechanisms of water in aluminous orthoenstatite: II. comprehensive 1H, 29Si and 27Al NMR measurements Reviewed
Xianyu Xue, Masami Kanzaki, Rongzhang Yin
Contributions to Mineralogy and Petrology 2024.12
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Unravelling the incorporation mechanisms of water in aluminous orthoenstatite: I. First-principles calculations Reviewed
Xianyu Xue, Masami Kanzaki
Contributions to Mineralogy and Petrology 2024.12
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Correlation between Si-Al disorder and hydrogen-bonding distance variation in ussingite (Na2AlSi3O8OH) revealed by one- and two-dimensional multi-nuclear NMR and first-principles calculation Reviewed
Xianyu Xue, Masami Kanzaki
American Mineralogist 109 ( 5 ) 858 - 871 2024.5
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Incorporation mechanisms and infrared absorption coefficients of water in MgSiO3 orthoenstatite clarified via comprehensive NMR and vibrational spectroscopic measurements, and first-principles calculations Reviewed
Xianyu Xue, Masami Kanzaki, Abd-Erraouf Djirar, Chris Gregson
Contributions to Mineralogy and Petrology 2024.4
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Experimental evidence of static disorder of carbonate ions in Ba-doped calcite
Shiho Marugata, Hiroyuki Kagi, Yuta Ijichi, Kazuki Komatsu, Xianyu Xue, Kazumasa Sugiyama
JOURNAL OF SOLID STATE CHEMISTRY 312 2022.8
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Comment on "Towards the reconciliation of viscosity change and CO2-induced polymerization in silicate melts" by Yann Morizeta, Michael Paris, David Sifre, Ida Di Carlo, Sandra Ory, and Fabrice Gaillard [Chemical Geology 458 (2017) 38-47]
Xianyu Xue
CHEMICAL GEOLOGY 550 2020.9
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Carbonate speciation in depolymerized and polymerized (alumino) silicate glasses: Constraints from C-13 MAS and static NMR measurements and ab initio calculations
Xianyu Xue, Masami Kanzaki, Paul Floury, Tsubasa Tobase, James Eguchi
CHEMICAL GEOLOGY 479 151 - 165 2018.2
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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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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 44 ( 10 ) 717 - 733 2017.11
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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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Cation distribution in Mg-Zn olivine solid solution: a Si-29 MAS NMR and first-principles calculation study
Masami Kanzaki, Xianyu Xue
JOURNAL OF MINERALOGICAL AND PETROLOGICAL SCIENCES 111 ( 4 ) 292 - 296 2016.8
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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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NMR Spectroscopy of Inorganic Earth Materials
Jonathan F. Stebbins, Xianyu Xue
SPECTROSCOPIC METHODS IN MINERALOLOGY AND MATERIALS SCIENCES 78 605 - 653 2014
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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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A neutron/X-ray diffraction, IR, and 1H/ 29Si NMR spectroscopic investigation of armenite: Behavior of extra framework Ca cations and H 2O molecules in microporous silicates
Charles A. Geiger, G. Diego Gatta, Xianyu Xue, Garry J. McIntyre
Zeitschrift fur Kristallographie 227 ( 7 ) 411 - 426 2012.7
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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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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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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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A neutron/X-ray diffraction, IR, and H-1/Si-29 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, Garry J. McIntyre
ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS 227 ( 7 ) 411 - 426 2012
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Structures of two new high-pressure forms of AlPO4 by X-ray powder diffraction and NMR spectroscopy
Masami Kanzaki, Xianyu Xue, Sindy Reibstein, Eleanor Berryman, Seonyi Namgung
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 67 ( 1 ) 30 - 40 2011.2
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Determination of J coupling constants between spin-1/2 and quadrupolar nuclei in inorganic solids from spin echo and refocused INEPT experiments: A case study on AlPO4 berlinite
Xianyu Xue
SOLID STATE NUCLEAR MAGNETIC RESONANCE 38 ( 2-3 ) 62 - 73 2010.9
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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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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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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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Proton Distributions and Hydrogen Bonding in Crystalline and Glassy Hydrous Silicates and Related Inorganic Materials: Insights from High-Resolution Solid-State Nuclear Magnetic Resonance Spectroscopy
Xianyu Xue, Masami Kanzaki
JOURNAL OF THE AMERICAN CERAMIC SOCIETY 92 ( 12 ) 2803 - 2830 2009.12
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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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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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Dense hydrous magnesium silicates, phase D, and superhydrous B: New structural constraints from one- and two-dimensional Si-29 and H-1 NMR
Xianyu Xue, Masaw Kanzak, Anton Shatskiy
AMERICAN MINERALOGIST 93 ( 7 ) 1099 - 1111 2008.7
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Structure of hydrous aluminosilicate glasses along the diopside-anorthite join: A comprehensive one- and two-dimensional H-1 and Al-27 NMR study
Xianyu Xue, Masami Kanzaki
GEOCHIMICA ET COSMOCHIMICA ACTA 72 ( 9 ) 2331 - 2348 2008.5
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High-pressure delta-AI(OH)(3) and delta-A1OOH phases and isostructural hydroxides/oxyhydroxides: New structural insights from high-resolution H-1 and Al-27 NMR
Xianyu Xue, Masami Kanzaki
JOURNAL OF PHYSICAL CHEMISTRY B 111 ( 46 ) 13156 - 13166 2007.11
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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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Depolymerization effect of water in aluminosilicate glasses: Direct evidence from H-1-Al-27 heteronuclear correlation NMR
Xianyu Xue, Masami Kanzaki
AMERICAN MINERALOGIST 91 ( 11-12 ) 1922 - 1926 2006.11
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Cation order and hydrogen bonding of high-pressure phases in the Al2O3-SiO2-H2O system: An NMR and Raman study
Xianyu Xue, Masami Kanzaki, Hiroshi Fukui, Eiji Ito, Takafumi Hashimoto
AMERICAN MINERALOGIST 91 ( 5-6 ) 850 - 861 2006.5
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First-principles EFG calculations and application to NMR
Kanzaki Masaim, Xue Xianyu
Abstracts for Annual Meeting of the Mineralogical Society of Japan 2005 23 - 23 2005
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Cation order and hydrogen bonding of high-pressure phases in the Al2O3-SiO2-H2O system
Xue Xianyu, Kanzaki Masami, Fukui Hiroyuki, Ito Eiji, Hashimoto Takafumi
Abstracts for Annual Meeting of the Mineralogical Society of Japan 2005 45 - 45 2005
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Structure and properties of silicate melts and fluids
Xue, XY, Kanzaki, M, Neuville, DR, Kawamoto, T
Geochimica Et Cosmochimica Acta 68 ( 24 ) 5011 - 5011 2004
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Sulfur speciation and network structural changes in sodium silicate glasses: Constraints from NMR and Raman spectroscopy
Tsujimura, T, Xue, XY, Kanzaki, M, Walter, MJ
Geochimica Et Cosmochimica Acta 68 ( 24 ) 2004
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Ab initio calculation of the O-17 and H-1 NMR parameters for various OH groups: Implications to the speciation and dynamics of dissolved water in silicate glasses
Xue, XY, Kanzaki, M
Journal of Physical Chemistry B 105 ( 17 ) 2001
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An ab initio calculation of O-17 and Si-29 NMR parameters for SiO2 polymorphs
Xue, XY, Kanzaki, M
Solid State Nuclear Magnetic Resonance 16 ( 4 ) 2000
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NMR characteristics of possible oxygen sites in aluminosilicate glasses and melts: An ab initio study
Xue, XY, Kanzaki, M
Journal of Physical Chemistry B 103 ( 49 ) 10816 - 10830 1999
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Xue, X, M Kanzaki
PHYSICS AND CHEMISTRY OF MINERALS 26 ( 1 ) 14 - 30 1998.11
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Correlations between 29Si, 17O and 1H NMR properties and local structures in silicates - an ab initio calculation
X. Xue, M. Kanzaki
Phys. Chem. Mineral. 26 14 - 30 1998
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Phase relations in Na2O-SiO2 and K2Si4O9 systems up to 14 GPa and Si-29 NMR study of the new high-pressure phases: implications to the structure of high-pressure silicate glasses
Kanzaki, M, Xue, XY, Stebbins, JF
Physics of the Earth and Planetary Interiors 107 ( 1-3 ) 1998
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CORRELATIONS BETWEEN O-17 NMR PARAMETERS AND LOCAL-STRUCTURE AROUND OXYGEN IN HIGH-PRESSURE SILICATES - IMPLICATIONS FOR THE STRUCTURE OF SILICATE MELTS AT HIGH-PRESSURE
XY XUE, JF STEBBINS, M KANZAKI
AMERICAN MINERALOGIST 79 ( 1-2 ) 31 - 42 1994.1
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A SI-29 MAS NMR-STUDY OF SUB-TG AMORPHIZATION OF STISHOVITE AT AMBIENT PRESSURE Reviewed
XY XUE, JF STEBBINS, M KANZAKI
PHYSICS AND CHEMISTRY OF MINERALS 19 ( 7 ) 480 - 485 1993.2
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THE CRYSTAL-STRUCTURE OF A NEW HIGH-PRESSURE POLYMORPH OF NA2SI2O5 Reviewed
BD SANTARSIERO, XY XUE, M KANZAKI
PROCEEDINGS OF THE SYMPOSIUM ON THE STRUCTURAL CHEMISTRY OF SILICATES 27 279 - 283 1993
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NA-23 NMR CHEMICAL-SHIFTS AND LOCAL NA COORDINATION ENVIRONMENTS IN SILICATE CRYSTALS, MELTS AND GLASSES
XUE, XY, STEBBINS, JF
Physics and Chemistry of Minerals 20 ( 5 ) 1993
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Characterization of crystalline and amorphous silicates quenched from high pressure by 29Si MAS NMR spectroscopy (共著)
M. Kanzaki, J.F. Stebbins, X. Xue
HIgh-Pressure Research: Application to Earth and Planetary Sciences (Y. Syono and M.H. Manghnani eds), Terra Sci. Pub./Tokyo 89 - 100 1992
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Characterization of crystalline and amorphous silicates quenched from high pressure by 29Si MAS NMR spectroscopy
Kanzaki, M., Stebbins, J. F., Xue, X.
High-Pressure Research: Application to Earth and Planetary Sciences 1992
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THE STRUCTURE AND DYNAMICS OF ALKALI SILICATE LIQUIDS - A VIEW FROM NMR-SPECTROSCOPY
STEBBINS, JF, FARNAN, I, XUE, XY
Chemical Geology 96 ( 3-4 ) 1992
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CHARACTERIZATION OF QUENCHED HIGH-PRESSURE PHASES IN CASIO3 SYSTEM BY XRD AND SI-29 NMR
M KANZAKI, JF STEBBINS, XY XUE
GEOPHYSICAL RESEARCH LETTERS 18 ( 3 ) 463 - 466 1991.3
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PRESSURE-INDUCED SILICON COORDINATION AND TETRAHEDRAL STRUCTURAL-CHANGES IN ALKALI OXIDE-SILICA MELTS UP TO 12 GPA - NMR, RAMAN, AND INFRARED-SPECTROSCOPY
XY XUE, JF STEBBINS, M KANZAKI, PF MCMILLAN, B POE
AMERICAN MINERALOGIST 76 ( 1-2 ) 8 - 26 1991.1
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GEOCHEMICAL AND ISOTOPIC CHARACTERISTICS OF LITHOSPHERIC MANTLE BENEATH WEST KETTLE RIVER, BRITISH-COLUMBIA - EVIDENCE FROM ULTRAMAFIC XENOLITHS
XUE, XY, BAADSGAARD, H, IRVING, AJ, SCARFE, CM
Journal of Geophysical Research-Solid Earth and Planets 95 ( B10 ) 1990
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SILICON COORDINATION AND SPECIATION CHANGES IN A SILICATE LIQUID AT HIGH-PRESSURES
XY XUE, JF STEBBINS, M KANZAKI, RG TRONNES
SCIENCE 245 ( 4921 ) 962 - 964 1989.9
MISC
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Behavior of carbonate ions in Ba-doped calcite
Marugata Shiho, Kagi Hiroyuki, Komatsu Kazuki, Saito Ayaka, Xue Xianyu, Sugiyama Kazumasa
Abstracts of Annual Meeting of the Geochemical Society of Japan 67 99 2020
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Cation distribution in (Mg,Zn)2SiO4 olivine solid solution: a 29Si MAS NMR and first-principles calculation study
Xue Xianyu, Kanzaki Masami
Abstracts for Annual Meeting of Japan Association of Mineralogical Sciences 2015 77 2015
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Carbonate speciation in silicate melts (glasses) : New insights from ab initio calculations and NMR measurements
XUE Xianyu, KANZAKI Masami
Abstracts for Annual Meeting of Japan Association of Mineralogical Sciences 2013 37 2013.9
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Water dissolution mechanisms in alkali silicate melts (glasses) : A ^<29>Si-^1H and ^<23>Na-^1H double-resonance NMR study
XUE Xianyu, KANZAKI Masami
Abstracts for Annual Meeting of Japan Association of Mineralogical Sciences 2012 28 - 28 2012.9
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Structure and unusual ^<29>Si NMR characteristics of K-cymrite
XUE Xianyu, KANZAKI Masami
Abstracts for Annual Meeting of Japan Association of Mineralogical Sciences 2011 197 - 197 2011.9
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Raman spectroscopic characterization of K-cymrite (KAlSi_3O_<8^*>H_2O) and its anhydrous phase (kokchetavite)
KANZAKI Masami, XUE Xianyu, AMALBERTI Julien, ZHANG Qian
Abstracts for Annual Meeting of Japan Association of Mineralogical Sciences 2011 56 - 56 2011.9
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Polymorphic phase transition and crystal chemistry of topaz-OH
XUE Xianyu, KANZAKI Masami
Abstracts for Annual Meeting of Japan Association of Mineralogical Sciences 2010 72 - 72 2010.9
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Water speciation in hydrous (alumino)silicate melts/glasses and quasi-chemical modeling
X. Xue, M. Kanzaki, W. J. Malfait
GEOCHIMICA ET COSMOCHIMICA ACTA 74 ( 12 ) A1165 - A1165 2010.6
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Structural determination of high-pressure AlPO_4 phases by NMR and powder X-ray diffraction techniques
KANZAKI Masami, XUE Xianyu
Abstracts for Annual Meeting of Japan Association of Mineralogical Sciences 2009 131 - 127 2010.4
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含水ケイ酸塩メルト・ガラスにおける含水種の分布と準化学モデリング
XUE Xianyu
2009 132 2010.4
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Water speciation in hydrous silicate glasses/melts and quasi-chemical modeling
Xue Xianyu
Abstracts for Annual Meeting of Japan Association of Mineralogical Sciences 2009 128 - 128 2009
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XUE Xianyu, KANZAKI Masami
Chikyukagaku 42 ( 4 ) 133 - 155 2008
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Structure of dense hydrous magnesium silicates, phase D and superhydrous B : New constraints from one- and two- dimensional ^<29>Si and ^1H NMR
XUE Xianyu, KANZAKI Masami, SHATSKIY Anton
Abstracts for Annual Meeting of Japan Association of Mineralogical Sciences 2007 133 - 133 2007.9
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Application of multi-nuclear, multi-dimensional solid-state NMR spectroscopy to minerals and melts
Xue Xianyu
Abstracts of Annual Meeting of the Geochemical Society of Japan 54 211 - 211 2007
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Proton distribution in high-pressure delta-Al(OH)3 and delta-AlOOH and isostructural In(OH)3 and InOOH phases: Information from High-resolution 1H CRAMPS NMR and Raman spectroscopy
Xue Xianyu, Kanzaki Masami
Preprints of Annual Meeting of The Ceramic Society of Japan<br> Preprints of Fall Meeting of The Ceramic Society of Japan 2007F 118 - 118 2007
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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
Xue, XY, Kanzaki, M
Geochimica Et Cosmochimica Acta 68 ( 24 ) 5027 - 5057 2004
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The dissolution mechanism of water in alkaline earth silicate and aluminosilicate melts: One view from H-1 MAS NMR
Xue, X, M Kanzaki
GEOCHIMICA ET COSMOCHIMICA ACTA 67 ( 18 ) A543 - A543 2003.9
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The effect of sulfate sulfur on the structure of M2O-SiO2 glasses: A Si-29 MAS NMR Raman and FT-IR study
T Tsujimaru, Xue, X, MJ Walter, S Yamashita, M Kanzaki
GEOCHIMICA ET COSMOCHIMICA ACTA 67 ( 18 ) A494 - A494 2003.9
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The dissolution mechanisms of forsterite and enstatite: Constraints from Si-29 and H-1 MAS NMR
Xue, X, M Kanzaki, DG Fraser
GEOCHIMICA ET COSMOCHIMICA ACTA 66 ( 15A ) A853 - A853 2002.8
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NMR evidence for a new water dissolution mechanism in alkaline earth silicate melts
M Kanzaki, Xue, X
GEOCHIMICA ET COSMOCHIMICA ACTA 66 ( 15A ) A382 - A382 2002.8
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Phase relations in Na2O-SiO2 and K2Si4O9 systems up to 14 GPa and 29Si NMR study of the new high-pressure phases: Implications to the structure of high-pressure silicate glasses
M. Kanzaki, X. Xue, J.F. Stebbins
Phys. Earth Planet. Int. 107 9 - 21 1998
Presentations
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固体NMR及び第一原理計算による地球物質の構造解明：最近の進展 Invited
薛 献宇
第７３回固体ＮＭＲ・材料フォーラム 2025.6.6
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Water in nominally anhydrous mantle minerals: Insights from comprehensive spectroscopic measurements and first-principles calculations Invited
Xianyu Xue, Masami Kanzaki
The American Ceramic Society Glass and Optical Materials Division Meeting (GOMD 2025) 2025.5.6
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The incorporation mechanisms of water in aluminous orthoenstatite clarified via comprehensive NMR measurements and first-principles calculations
Xianyu Xue, Masami Kanzaki, Rongzhang Yin
Japan Association of Mineralogical Sciences Annual Meeting 2024 2024.9.14
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Water in nominally anhydrous mantle minerals: Are you seeing them all? Invited
Xianyu Xue, Kanzaki Masami
Japan Geoscience Union Meeting 2024.5.30
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Water Incorporation Mechanisms in Nominally Anhydrous Minerals Invited
Xianyu Xue
Bjorn Mysen’s Retirement Symposium 2023.11.3
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H and Al incorporation mechanisms in stishovite: New insights from multi-nuclear NMR and first-principles calculation
Xianyu Xue, Masami Kanzaki
2023 Annual Meeting of Japan Association of Mineralogical Sciences (JAMS) 2023.9.16
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Relationship between Si-Al disorder and hydrogen bonding distance: Insight from ussingite (Na2AlSi3O8OH)
2023.5.25
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Revealing cation disorder and hydrogen bonding in minerals via multi-nuclear NMR and first-principles calculation
Xianyu Xue
The 61st Annual Meeting of the Nuclear Magnetic Resonance Society of Japan (2022) 2022.11.9
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Ba含有カルサイトにおける炭酸イオンの静的無秩 序状態の実験的証拠
鍵 裕之, 丸形 詩歩, 伊地知 雄太, 小松 一生, 薛献宇, 杉山 和正
一般社団法人日本鉱物科学会2022年年 2022.9.19
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Si-Al distribution & hydrogen bonding in ussingite (Na2AlSi3O8OH): Unraveled by multi-nuclear NMR and first-principles calculation
Xianyu Xue
2022.9.19
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含 Al-CaTiO3ペロブスカイトの構造変化２
永井 隆哉, 高倉 直樹, 松本 洋輔, 田口 裕宇, 献宇
一般社団法人日本鉱物科学会2022年年会 2022.9.19
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含Al-CaTiO3ペロブスカイトの構造変化
永井 隆哉, 高倉 直樹, 松本 洋輔, 薛 献宇
日本鉱物科学会２０２１年年会 2021.9.16
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Behavior of carbonate ions in Ba-doped calcite
Marugata Shiho, Kagi Hiroyuki, Komatsu Kazuki, Saito Ayaka, Xue Xianyu, Sugiyama Kazumasa
Abstracts of Annual Meeting of the Geochemical Society of Japan 2020 GEOCHEMICAL SOCIETY OF JAPAN
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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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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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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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”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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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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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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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 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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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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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
Research Projects
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OH defects in mantle minerals: A study using advanced NMR spectroscopy and first-principles calculation
Grant number：17H01174 2017.04 - 2021.03
Japan Society for the Promotion of Science Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (A)
Xue Xianyu
Grant amount：\46800000 （ Direct expense: \36000000 、 Indirect expense：\10800000 ）
Water may be present in nominally anhydrous mantle minerals in the form of OH defects, affecting the structure and dynamics of the Earth’s mantle. Thus, it is important to clarify how water is incorporated in such minerals. In this study, we have used a combined approach of NMR spectroscopy, first-principles calculation, etc. on a number of mantle minerals (enstatite, grossular, pyrope, ringwoodite, etc.), either synthesized at high pressure and high temperature or natural samples, and have revealed new insights into the incorporation mechanisms of OH defects in these minerals.
In addition, we have also carried out a comparative study on Zn silicate system in an attempt to understand how the behaviors of hydrogen in high-pressure minerals vary with cation type. We have found a new high-pressure hydrous Zn silicate phase (Zn-phase A) and have determined its crystal structure. -
Unraveling the structure of CO2- and H2O-bearing silicate melts
Grant number：23244105 2011.04 - 2014.03
Japan Society for the Promotion of Science Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (A)
XUE Xianyu, KANZAKI Masami
Grant amount：\32370000 （ Direct expense: \24900000 、 Indirect expense：\7470000 ）
In order to unravel the structure of H2O- and CO2- bearing silicate melts, we have synthesized silicate glasses of a range of compositions using piston cylinder apparatus and internally heated gas pressure vessel, and have characterized them by various NMR techniques as well as Raman spectroscopy. Quantum chemical calculations were also performed to assist data interpretation. This study has provided new insights into the compositional dependency of H2O and CO2 dissolution mechanisms in silicate melts. It was confirmed that CO2 is dissolved in depolymerized silicate melts dominantly as free carbonates, i.e. carbonate species not linked to the silicate network, and dominantly as network carbonates and molecular CO2 in fully polymerized silicate melts.
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Unraveling the structure of water-bearing mantle minerals by multi-nuclear and multi-dimensional NMR spectroscopy
Grant number：19204053 2007 - 2010
Japan Society for the Promotion of Science Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (A)
XUE Xianyu, KANZAKI Masami, ITO Eiji
Grant amount：\46280000 （ Direct expense: \35600000 、 Indirect expense：\10680000 ）
In this research program, we have unraveled the detailed structure (water content and speciation, cation order/disorder, defect, etc) for a number of important water-bearing mantle minerals and related compounds using advanced multi-nuclear and multi-dimensional NMR spectroscopy. We have also discovered several new high-pressure phases and have determined their crystal structures. Such information is indispensible for understanding the physical properties of minerals at the earth's interior and for modeling the dynamics and evolution of the earth.
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Multi-faceted approaches for understanding local structures of silicate melts/fluids under pressure and temperature
Grant number：19340163 2007 - 2008
Japan Society for the Promotion of Science Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (B)
KANZAKI Masami, SYUE Syanu
Grant amount：\15600000 （ Direct expense: \12000000 、 Indirect expense：\3600000 ）
地球及び惑星内部のマグマ等の流体の構造を解明するために本研究を行った. 核磁気分光法を駆使することにより含水アルミニウムケイ酸塩メルトへの水の溶解機構を解明した. また高圧装置を使ったその場実験により, 圧力および温度とともにメルト又はガラスの構造がどのように変化するかについて様々な分光法を用いて研究を行い, 配位数変化や構造種の分布, 水酸基の構造変化についてのより詳しい情報を得る事ができた.
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An Experimental Study on Early Evolution of the Earth and the Structure of the Lower mantle
Grant number：17204048 2005 - 2007
Japan Society for the Promotion of Science Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (A)
ITO Eiji, KATSURA Tomoo, YONEDA Akira, KANZAKE Masami, XUE Xianyu, YAMAZAKI Daisuke
Grant amount：\49530000 （ Direct expense: \38100000 、 Indirect expense：\11430000 ）
We have continued experiments to generate higher pressures using the Kawai-cell equipped with sintered diamond anvils at synchrotron Spring-a The generated pressure reached 85 GPa at room temperature and 87 GPa at 1000 K on the Anderson et a〓s au male Based on these innovations of experimental techniques, we have systematically examined the penovskite (Pv) -postperovskite (PPv) transformation in MgGeO_3 up to 74 GPa and 1900 K. The starting material was a fine mixture of MgGeO_3 ilmenite + 0.1 Au (in weight), which was directly loaded in a cylindrical TiB_2 heater set with a thin W/W-Re thermocouple at the center of a mall octahedral pressure medium of MgO +0.05Cr_2O_3 (in weight). Pressure value was determined form measured volume of Au from the Anderson at a〓s scale. The transformation from Pv to PPv was first confirmed at 63.2 GPa and 1323 K. Then we tried to observe the reversal reaction by decreasing pressure and keeping temperature constant Growth of Pv was not recognized until pressure went down to 60.5 GPa., suggesting the reversal reaction to be fitly sluggish The second transformation to PPv from the reversed Pv was observed at 62.8 GPa and 1473 K by heating. In the next run, it was found that well crystalline Pv persisted to pressures much higher than the expected Pv-PPv phase boundary, and growth of PPv was first recognized at 74 Gpa and 1873 K Taking the slow reaction rate in to consideration, we observed the growth of the Pv and PPv and the coexistence of both the phases in the 3rd nut The run. The phases boundary thus determined is expressed by the equation; T (K) = 191.2P (Gpa) -10563. If dP/dT slope of the phase boundary obtained in the present study for MgGeO_3 were applicable to the Pv-PPv transformation in the mantle, the PPv would be suppressed to the bottom the lower mantle, and on called PPv lens may not form. We have also pointed out that the establishment of reliable pressure scale is urgent issue of high pressure Earth science.
In order to overcome faults of the DIA type press in squeezing the Kawai-cell, we have developed a new 6-axis apparatus in which movement of the six anvils are controlled by the high tech servo mechanism. It is possible to keep the Ka wai-cell cubic within accuracy of ± 2 μm. Pressure generation using sintered diamond cubic anvils was carried out up to ca. 60 GPa by measuring electrical resistance of GaP, Zr, and Fe_2O_3. The results are compared with the previous calibration performed at Spring-8 by means of in situ X-ray observation. It is demonstrated that significant amount of applied load is balanced with frictional force in the DIA type press. The load loss amounts to 45 % at ca. 60 Gpa.
Electrical conductivity of wadsleyite and ringwoodite with composition of (Mg〓Fe0.1)_2SiO_4 was measured up to 20 Gpa and 2000K under both anhydrous and hydrous conditions. Measurement over the wide temperature range made it possible to determine the parameters for hopping and proton conduction mechanisms for both the materials. These results imply that electrical conductivity of the mantle transition zone (depths from 410 to 660 km) determined by the geomagnetic measurement is well reconciled anhydrous wadsleyite and ringwoodite and hypothesis of wet transition zone is ruled out. -
Unraveling the structure of high-pressure hydrous silicate melts by multi-dimensional NMR spectroscopy and ab intio calculations
Grant number：17340164 2005 - 2006
Japan Society for the Promotion of Science Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (B)
XUE Xianyu, KANZAKI Masami
Grant amount：\12800000 （ Direct expense: \12800000 ）
The purpose of this study was to unravel the structure of hydrous (alumino)silicate melts (glasses) at high pressure in order to understand the behavior of natural magmas. The main achievements are outlined below:
1.Development of multi-nuclear, multi-dimensional NMR techniques. Multi-dimensional NMR techniques are particularly powerful structural tools because of the direct information they provide about atomic connectivities. We have succeeded in a variety of NMR measurements including ^1H DQ (double quantum) MAS NMR, ^<27>Al 3Q (triple quantum) MAS NMR, and ^<27>Al-^1H HETCOR (heteronuclear correlation) and 3QMAS/HETCOR NMR.
2.Settling a long-term controversy concerning the water dissolution mechanism in polymerized aluminosilicate melts. By using above techniques, we have confirmed that the dissolution of water in polymerized aluminosilicate melts results in the depolymerization of the network structure through formation of SiOH/AlOH.
3.Unraveling the compositional dependency of water dissolution mechanisms in aluminosilicate melts. Our systematic study over a range of compositions, coupled with ab intio calculations, has revealed that the dissolution of water in (alumino)silicate melts/glasses involves two competing processes : (1) formation of SiOH/AlOH and depolymerization of the network structure, and (2) formation of free OH and polymerization of the network structure, with the latter favored by depolymerized compositions with cations of large field strength. Four-, five-and six-coordinate Al were found to coexist in hydrous Ca-and Mg-aluminosilicate glasses.
4.NMR study of high-pressure hydrous minerals. A similar study was also carried out on high-pressure hydrous minerals. This is not only important for understanding the structures of mantle minerals themselves, but also provided insights into the high-pressure behavior of hydrous melts/glasses.
5.Development of synthesis method for ^<17>O-enriched oxides. We have succeeded in synthesizing ^<17>O-enriched oxides with high yield. This is essential for ^<17>O NMR measurements on high-pressure materials of limited quantity. -
Structure of volatile-containing silicate melts by multi-nuclear and multi-quantum NMR spectroscopy
Grant number：14340163 2002 - 2003
Japan Society for the Promotion of Science Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (B)
KANZAKI Masami, XUE Xianyu
Grant amount：\14700000 （ Direct expense: \14700000 ）
1.Structure of hydrous glasses : In order to investigate water dissolution mechanisms in silicate melts, we have studied hydrous melts in CaO-MgO-SiO_2 system using-^<29>Si and ^1H MAS NMR and ^1H-^<29>Si CP MAS NMR. We found free OH as well as SiOH and H_2O in these melts. Free OH was not observed in previous studies which are conducted on silica-rich melts. There is systematic changes in abundance of free OH with Mg/Ca and M/Si ratio. From these results, we suggest that free OH could be important in natural ultramafic magmas.
2.Structure of sulfur-bearing glasses : In order to study how sulfur dissolves in silicate melts, S-bearing glasses were studied by ^<29>Si MAS NMR and micro-Raman spectroscopy. We synthesized sodium silicate glasses containing sulfur of different valence states (S^0〜S^<6+>). When native S is added, melt structure was polymerized, whereas slightly less polymerized when sulfate is added. No detectable Si-S linkages are found.
3.Ab initio calculation of chemical shifts : Using molecular orbital theory, we have calculated wide varieties, of silicate, clusters relevant to melt or glass structures with volatile components. Calculated shifts of^1H and ^<29>Si NMR in hydrous systems support our assignment of free OH observed in the NMR spectra. Similar calculations for NMR and also vibrational spectra help us to identify sulfur species in the sulfur-containing melts. -
Study on local structure of silicate perovskites by NMR spectroscopy
Grant number：11304036 1999 - 2001
Japan Society for the Promotion of Science Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (A)
KANZAKI Masami, KATSURA Tomoo, ITO Eiji, XUE Xianyu
Grant amount：\38930000 （ Direct expense: \38600000 、 Indirect expense：\330000 ）
The results are summarized below.
1. Setup of NMR spectrometer: We have introduced a 400MHz solid MAS NMR spectrometer to our institute. Now routine measurements of MAS NMR for ^<29>Si, ^<27>Al, ^<23>Na, ^1H etc are possible. New probe introduced in 2001 allows us to study low frequency nuclei such as ^<25>Mg, and to conduct multi-quantum NMR experiments. The instrument is now open to external researchers for cooperative research projects.
2. Ab initio calculation of chemical shifts: Using molecular orbital technique, we have calculated wide varieties of silicate clusters relevant to melt or glass structures. Calculated shifts well reproduced observed chemical shifts. In order to better assignments of NMR spectra, we also calculated experimentally not-well characterized local structures, such as Al triclusters.
3. First-principles calculation of electric field gradient (EFG): In order to predict EFG at quadrupolar nuclei such as Al in minerals, first-principles calculations have been conducted. Large EFG in Ca_2Al_2O_5 oxygen-defected perovskite was predicted. For example.
4. Structure of hydrous glasses: In order to investigate water and silicate melt interaction, we have studied hydrous melts using ^<29>Si and ^1H MAS NMR and ^1H-^<29>Si CP MAS NMR. The result shows that water causes melt structure polymerize. This is contrary to common observation, and is very important discovery.
5. Structure of sulfur-bearing glasses: In order to see how sulfur dissolves in silicate melts, S-bearing glasses were studied by ^<29>Si MAS NMR. When sulfur is added as native S, melt structure was polymerized.
6. Hydration of minerals: Hydration processes of forsterite, enstatite and diopside have studied using ^<29>Si and ^1H MAS NMR. We observed polymerization in hydration layer in all systems studied.
7. Crystal chemistry of water-silicate interaction: From these studies, we have gained better crystal chemical insights of the interaction between water and silicate.
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