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2008 Fiscal Year Final Research Report

Ab initio investigation on calcium silicate perovskite in the lower mantle condition

Research Project

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Project/Area Number 19740331
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeSingle-year Grants
Research Field Petrology/Mineralogy/Science of ore deposit
Research InstitutionEhime University

Principal Investigator

TSUCHIYA Taku  Ehime University, 地球深部ダイナミクス研究センター, 教授 (70403863)

Project Period (FY) 2007 – 2008
Keywords地球・惑星内部構造 / 地殻・マントル物質 / 第一原理計算
Research Abstract

温度一定アルゴリズムを実装した第一原理分子動力学プログラムの開発と並列クラスターシステムの構築をおこない、マントル温度圧力条件下におけるCaSiO3ペロヴスカイトの安定構造と弾性特性のシミュレーションを実行した。その結果、マントル温度圧力条件全域において立方晶が安定となることが分かった。引き続きT=0Kの静的条件で弾性計算をおこなったところ、過去指摘された大きな剪断弾性特性は現れないことが見出された。

  • Research Products

    (36 results)

All 2009 2008 2007 Other

All Journal Article (12 results) (of which Peer Reviewed: 12 results) Presentation (20 results) Book (3 results) Remarks (1 results)

  • [Journal Article] Unified analyses for P-V-T equation of state of MgO : A solution for pressure-scale problems in High P-T experiments,2009

    • Author(s)
      Y. Tange, Y. Nishihara and T. Tsuchiya,
    • Journal Title

      J. Geophys. Res 114

      Pages: B03208

    • Peer Reviewed
  • [Journal Article] First-principles investigation of the structural and elastic properties of hydrous wadsleyite under pressure2009

    • Author(s)
      J. Tsuchiya and T. Tsuchiya
    • Journal Title

      J. Geophys. Res. 114

      Pages: B02206

    • Peer Reviewed
  • [Journal Article] Post-perovskite phase equilibria in the MgSiO3-Al2O3 system2008

    • Author(s)
      J. Tsuchiya and T. Tsuchiya
    • Journal Title

      Proc. Natl. Acad. Sci. USA 105

      Pages: 19160-19164

    • Peer Reviewed
  • [Journal Article] Spin transition of iron in the Earth's lower mantle2008

    • Author(s)
      J.-F. Lin and T. Tsuchiya
    • Journal Title

      Phys. Earth Planet. Int 170

      Pages: 248-259

    • Peer Reviewed
  • [Journal Article] Elastic properties of phase D (MgSi2O6H6) under pressure2008

    • Author(s)
      J. Tsuchiya and T. Tsuchiya
    • Journal Title

      Phys. Earth Planet. Int 170

      Pages: 215-220

    • Peer Reviewed
  • [Journal Article] α-Gd2S3 type structure in In2O3 : Experiments and theoretical confirmation of a new high-pressure polymorph in sesquioxide2008

    • Author(s)
      H. Yusa, T. Tsuchiya, J. Tsuchiya, N. Sata and Y. Ohishi
    • Journal Title

      Phys. Rev. B 78

      Pages: 092107

    • Peer Reviewed
  • [Journal Article] First principles prediction of new high pressure phase of InOOH2008

    • Author(s)
      J. Tsuchiya, T. Tsuchiya, A. Sano and E. Ohtani
    • Journal Title

      J. Mineral. Petrol. Sci 103

      Pages: 116-120

    • Peer Reviewed
  • [Journal Article] Rh2O3(II)-type structures in Ga2O3 and In2O3 under high pressure2008

    • Author(s)
      H. Yusa, T. Tsuchiya, N. Sata and Y. Ohishi
    • Journal Title

      Phys. Rev. B 77

      Pages: 064107

    • Peer Reviewed
  • [Journal Article] Vibrational properties of δ-AlOOH under pressure2008

    • Author(s)
      J. Tsuchiya, T. Tsuchiya and R. M. Wentzcovitch
    • Journal Title

      Am. Mineral 93

      Pages: 477-482

    • Peer Reviewed
  • [Journal Article] Post-Rh2O3(II) transition and the high pressure-temperature phase diagram of gallia : A first-principles and x-ray diffraction study2007

    • Author(s)
      T. Tsuchiya, H. Yusa and J. Tsuchiya
    • Journal Title

      Phys. Rev. B 76

      Pages: 174108

    • Peer Reviewed
  • [Journal Article] High-pressure-high-temperature phase relations of MgGeO3 : First-principles calculations2007

    • Author(s)
      T. Tsuchiya and J. Tsuchiya
    • Journal Title

      Phys. Rev. B 76

      Pages: 092105

    • Peer Reviewed
  • [Journal Article] Structure and elasticity of Cmcm CaIrO3 and their pressure dependences : Ab initio calculations2007

    • Author(s)
      T. Tsuchiya and J. Tsuchiya
    • Journal Title

      Phys. Rev. B 76

      Pages: 144119

    • Peer Reviewed
  • [Presentation] Ab initio assessment of high-P,T phase equilibria in multi-component mineral systems文部科学省「最先端・高性能汎用スーパーコンピュータの開発利用」プロジェクト2009

    • Author(s)
      土屋卓久,土屋旬
    • Organizer
      第3回公開シンポジウム
    • Place of Presentation
      岡崎
    • Year and Date
      2009-03-05
  • [Presentation] 高圧下結晶構造探索のための新アルゴリズム:Free Energy Surface Trekking, 文部科学省「最先端・高性能汎用スーパーコンピュータの開発利用」プロジェクト2009

    • Author(s)
      石河孝洋,土屋旬,土屋卓久
    • Organizer
      第3回公開シンポジウム
    • Place of Presentation
      岡崎
    • Year and Date
      2009-03-05
  • [Presentation] Unified analyses for P-V-T equation of state of MgO : A solution for pressure-scale problems in High P-T experiments2008

    • Author(s)
      Y. Tange, Y. Nishihara and T. Tsuchiya
    • Organizer
      AGU Fall Meeting
    • Place of Presentation
      San Francisco
    • Year and Date
      2008-12-18
  • [Presentation] Perovskite and post perovskite phase relation in the MgSiO3-Al2O3 system2008

    • Author(s)
      J. Tsuchiya and T. Tsuchiya
    • Organizer
      AGU Fall Meeting
    • Place of Presentation
      San Francisco
    • Year and Date
      2008-12-18
  • [Presentation] First principles study on elastic, thermodynamic and vibrational properties of MgGeO3 post-perovskite2008

    • Author(s)
      Y. Usui, T. Tsuchiya and J. Tsuchiya
    • Organizer
      AGU Fall Meeting
    • Place of Presentation
      San Francisco
    • Year and Date
      2008-12-18
  • [Presentation] Dynamical effects of ionic size fluctuation : Ab initio and numerical simulations study2008

    • Author(s)
      T. Tsuchiya and J. Tsuchiya
    • Organizer
      AGU Fall Meeting
    • Place of Presentation
      San Francisco
    • Year and Date
      2008-12-17
  • [Presentation] Perovskite and post perovskite phase relation in the MgSiO3-Al2O3 system2008

    • Author(s)
      J. Tsuchiya and T. Tsuchiya
    • Organizer
      次世代ナノ情報機能・材料グループ成果報告会
    • Place of Presentation
      仙台
    • Year and Date
      2008-12-10
  • [Presentation] The role of ab-initio computations in Earth structure2008

    • Author(s)
      T. Tsuchiya
    • Organizer
      Workshop on ab initio calculations in geosciences
    • Place of Presentation
      Cracow
    • Year and Date
      2008-10-23
  • [Presentation] 圧力誘起スピン転移の動的性質が弾性特性に与える影響について2008

    • Author(s)
      土屋卓久,土屋旬
    • Organizer
      日本セラミクス協会第21回秋季シンポジウム
    • Place of Presentation
      小倉
    • Year and Date
      2008-09-17
  • [Presentation] Effects of hydrogen bond symmetrization on elastic properties of high pressure polymorphs of ice : first principles investigation2008

    • Author(s)
      J. Tsuchiya and T. Tsuchiya
    • Organizer
      「次世代ナノ統合シミュレーションソフトウェアの研究開発」第2回公開シンポジウム
    • Place of Presentation
      岡崎
    • Year and Date
      2008-03-05
  • [Presentation] Effects of Si on the crystal structure and elastic property of Fe at Earth's inner core pressures2007

    • Author(s)
      M. Fujibuchi and T. Tsuchiya
    • Organizer
      AGU Fall Meeting
    • Place of Presentation
      San Francisco
    • Year and Date
      2007-12-12
  • [Presentation] Vibrational and elastic properties of δ-AlOOH and phase D2007

    • Author(s)
      J. Tsuchiya and T. Tsuchiya
    • Organizer
      AGU Fall Meeting
    • Place of Presentation
      San Francisco
    • Year and Date
      2007-12-12
  • [Presentation] Dynamical effect of the spin transition: A numerical simulation study2007

    • Author(s)
      T. Tsuchiya and J. Tsuchiya
    • Organizer
      AGU Fall Meeting
    • Place of Presentation
      San Francisco
    • Year and Date
      2007-12-11
  • [Presentation] First principles studies of hydrous minerals under high pressure2007

    • Author(s)
      J. Tsuchiya and T. Tsuchiya
    • Organizer
      AGU Fall Meeting
    • Place of Presentation
      San Francisco
    • Year and Date
      2007-12-10
  • [Presentation] Post-corundum phases in Ga2O3 and In2O3 : X-ray diffraction experiments and theoretical computations2007

    • Author(s)
      H. Yusa, T. Tsuchiya, N. Sata and Y. Ohishi
    • Organizer
      International Workshop on Synchrotron High-Pressure Mineral Physics and Materials Science
    • Place of Presentation
      Chicago
    • Year and Date
      2007-12-06
  • [Presentation] 下部マントル鉱物における鉄スピン転移の理論モデル2007

    • Author(s)
      土屋卓久
    • Organizer
      特定領域研究「スタグナントスラブ」第3回研究シンポジウム
    • Place of Presentation
      松山
    • Year and Date
      2007-11-04
  • [Presentation] High-to-low spin transition in magnesiowustite under pressure2007

    • Author(s)
      T. Tsuchiya, C. da Silva, R. M. Wentzcovitch and S. de Gironcoli
    • Organizer
      「次世代ナノ情報機能・材料」成果報告会
    • Place of Presentation
      東京
    • Year and Date
      2007-07-13
  • [Presentation] Ab initio modeling of seismic velocity structure of deep mantle2007

    • Author(s)
      T. Tsuchiya and J. Tsuchiya
    • Organizer
      IUGG
    • Place of Presentation
      Perugia
    • Year and Date
      2007-07-06
  • [Presentation] Effects of Si on the crystal structure and elastic property of Fe at Earth's inner core pressures2007

    • Author(s)
      M. Fujibuchi and T. Tsuchiya
    • Organizer
      IUGG
    • Place of Presentation
      Perugia
    • Year and Date
      2007-07-02
  • [Presentation] Ab initio modeling of iron partitioning and acoustic velocities of the lower mantle phases2007

    • Author(s)
      T. Tsuchiya, J. Tsuchiya and T. Terawaki
    • Organizer
      7th High Pressure Mineral Physics Seminar
    • Place of Presentation
      松島
    • Year and Date
      2007-05-11
  • [Book] Post-Perovskite : The Last Mantle Phase Transition (AGU Geophysical Monograph Series 1742007

    • Author(s)
      R. M. Wentzcovitch, K. Umemoto, T. Tsuchiya and J. Tsuchiya
    • Total Pages
      79-97
    • Publisher
      Thermodynamic properties and stability field of MgSiO3 post-perovskite
  • [Book] Treatise on Geophysics2007

    • Author(s)
      T. Irifune and T. Tsuchiya
    • Total Pages
      33-62
    • Publisher
      Phase transitions and mineralogy of the lower mantle
  • [Book] eds. D.A. Yuen, S. Maruyama, S. Karato, B.F. Windley, Springer, Dordrecht2007

    • Author(s)
      T. Tsuchiya, J. Tsuchiya and R. M. Wentzcovitch
    • Total Pages
      83-103
    • Publisher
      Post-perovskite MgSiO3 investigated by first principles, Superplumes : Beyond Plate Tectonics
  • [Remarks]

    • URL

      http://www.ehime-u.ac.jp/~grc/news77.html

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Published: 2010-06-10   Modified: 2016-04-21  

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