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珪酸塩(ポスト)ペロブスカイトにおける固溶鉄原子の挙動に関する第一原理的研究

Research Project

Project/Area Number 13F03023
Research Category

Grant-in-Aid for JSPS Fellows

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

Principal Investigator

土屋 卓久  愛媛大学, 地球深部ダイナミクス研究センター, 教授 (70403863)

Co-Investigator(Kenkyū-buntansha) WANG Xianlong  愛媛大学, 地球深部ダイナミクス研究センター, 外国人特別研究員
WANG Xianlong  愛媛大学, 地球深部ダイナミクス研究センター, 外国人特別研究員
Project Period (FY) 2013-04-01 – 2015-03-31
Project Status Completed (Fiscal Year 2014)
Budget Amount *help
¥1,500,000 (Direct Cost: ¥1,500,000)
Fiscal Year 2014: ¥700,000 (Direct Cost: ¥700,000)
Fiscal Year 2013: ¥800,000 (Direct Cost: ¥800,000)
Keywords第一原理計算法 / 熱力学特性 / 鉄含有ブリッジマナイト / 鉄含有ポスト・ペロブスカイト / 鉄固溶効果 / 珪酸塩ペロブスカイト / 下部マントル
Outline of Annual Research Achievements

内部無撞着LSDA+U法および格子動力学法を組み合わせ、Fe3+及びAl3+を含有するMgSiO3ブリッジマナイトにおける不純物の安定配置および高温高圧熱力学特性を調べた。様々な不純物配置のエネルギーを計算した結果、Al3+はSiサイトを好み、高スピン状態のFe3+を隣接したMgサイトに引き寄せ、その結果Fe3+-Al3+の置換イオン対を形成することを見いだした。さらに準調和近似を用いて熱力学特性を計算した結果、マントル濃度程度のFe3+AlO3成分の固溶はブリッジマナイトの体積をわずかに増加させるが、熱力学特性に対してはほとんど影響を与えないことを見いだした。引き続き、鉄含有ブリッジマナイトと、これに次いで下部マントル中に多量に存在する(Mg,Fe)Oフェロペリクレースの熱弾性特性を計算した。地震学的観測モデル(PREM)を再現するようにブリッジマナイトとフェロペリクレースの量比を最適化した結果、パイロライトと同程度の割合で混合した場合に最もよくPREMを再現できることを見いだした(Nat Geosci誌に印刷中)。
ブリッジマナイトに続き、その高圧相であるポスト・ペロブスカイトについても、同様に内部無撞着LSDA+U法および格子動力学法を組み合わせ、高温高圧熱力学特性を計算した。得られた自由エネルギーをブリッジマナイトの結果と比較することで、鉄含有ブリッジマナイトのポスト・ペロブスカイト相平衡を理論的に決定した。その結果、Fe2+が固溶した場合は狭い2相共存領域が出現し観測されるような地震波不連続を生じることが可能であるのに対し、Fe3+が固溶した場合は2相共存領域が広がり不連続変化を生じにくくなることが分かった。また、2価鉄イオンが金属鉄と3価鉄イオンに分離する圧力誘起電荷不均化反応の可能性についても計算し、Alが存在する場合この反応が自発的に生じる可能性を示唆した。

Research Progress Status

26年度が最終年度であるため、記入しない。

Strategy for Future Research Activity

26年度が最終年度であるため、記入しない。

Report

(2 results)
  • 2014 Annual Research Report
  • 2013 Annual Research Report
  • Research Products

    (45 results)

All 2015 2014 2013 Other

All Journal Article (8 results) (of which Peer Reviewed: 8 results,  Acknowledgement Compliant: 1 results) Presentation (33 results) (of which Invited: 5 results) Book (2 results) Remarks (2 results)

  • [Journal Article] Elasticity and phase stability of pyrope garnet from ab initio computation2015

    • Author(s)
      K. Kawai and T. Tsuchiya
    • Journal Title

      Physics of the Earth and Planetary Interiors

      Volume: 240 Pages: 125-131

    • DOI

      10.1016/j.pepi.2014.10.005

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Creation of the ab initio theoretical high-pressure mineral physics2015

    • Author(s)
      土屋卓久
    • Journal Title

      Japanese Magazine of Mineralogical and Petrological Sciences

      Volume: 44 Issue: 1 Pages: 10-24

    • DOI

      10.2465/gkk.150104

    • NAID

      130004793362

    • ISSN
      1345-630X, 1349-7979
    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Atomic transport property of Fe-O liquid alloys in the Earth’s outer core P, T condition2015

    • Author(s)
      H. Ichikawa and T. Tsuchiya
    • Journal Title

      Physics of the Earth and Planetary Interiors

      Volume: 印刷中 Pages: 27-35

    • DOI

      10.1016/j.pepi.2015.03.006

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Small shear modulus of cubic CaSiO3 perovskite2015

    • Author(s)
      K. Kawai and T. Tsuchiya
    • Journal Title

      Geophysical Research Letters

      Volume: 印刷中 Issue: 8 Pages: 2718-2726

    • DOI

      10.1002/2015gl063446

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Computational support for a pyrolitic lower mantle containing ferric iron2015

    • Author(s)
      X. Wang, T. Tsuchiya, and A. Hase
    • Journal Title

      Nature Geoscience

      Volume: 印刷中

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] P-V-T equation of state of cubic CaSiO3 perovskite from first-principles computation2014

    • Author(s)
      K. Kawai and T. Tsuchiya
    • Journal Title

      Journal of Geophysical Research: Solid Earth

      Volume: 119 Issue: 4 Pages: 2801-2809

    • DOI

      10.1002/2013jb010905

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Postperovskite Phase Transition of ZnGeO3: Comparative Crystal Chemistry of Postperovskite Phase Transition from Germanate Perovskites2014

    • Author(s)
      H. Yusa, T. Tsuchiya, M. Akaogi, H. Kojitani, D. Yamazaki, N. Hirao, Y. Ohishi, and T. Kikegawa
    • Journal Title

      Inorganic Chemistry

      Volume: 53 Issue: 21 Pages: 11732-11739

    • DOI

      10.1021/ic501958y

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Ab initio computation on the Fe L-edge X-ray emission spectroscopy of Fe-bearing MgSiO_3 perovskite2014

    • Author(s)
      X. Wang and T. Tsuchiya
    • Journal Title

      American Mineralogist

      Volume: 99 Issue: 2-3 Pages: 387-392

    • DOI

      10.2138/am.2014.4518

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Presentation] Thermodynamic integration method for high pressure melting of silicates2015

    • Author(s)
      T. Tsuchiya and T. Taniuchi
    • Organizer
      International School and Workshop "Matter in Extreme Conditions"
    • Place of Presentation
      Montgenevre, France
    • Year and Date
      2015-02-05
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Phase H: A new high pressure phase of dense hydrous magnesium silicates in the lower mantle2014

    • Author(s)
      J. Tsuchiya, T. Tsuchiya, M. Nishi, and M. Mookherjee
    • Organizer
      AGU Fall Meeting
    • Place of Presentation
      San Francisco, USA
    • Year and Date
      2014-12-18
    • Related Report
      2014 Annual Research Report
  • [Presentation] The equations of state of liquid pure Fe and Fe-light elements alloys by ab initio molecular dynamics simulations2014

    • Author(s)
      H. Ichikawa, T. Tsuchiya, and M. Ohsumi
    • Organizer
      AGU Fall Meeting
    • Place of Presentation
      San Francisco, USA
    • Year and Date
      2014-12-18
    • Related Report
      2014 Annual Research Report
  • [Presentation] First principles investigations of hydrous phases at the bottom of the lower mantle2014

    • Author(s)
      J. Tsuchiya, T. Tsuchiya, J. Townsend, S. Jacobsen, and C. Bina
    • Organizer
      AGU Fall Meeting
    • Place of Presentation
      San Francisco, USA
    • Year and Date
      2014-12-16
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Small shear modulus of cubic CaSiO3 perovskite2014

    • Author(s)
      K. Kawai, T. Tsuchiya
    • Organizer
      AGU Fall Meeting
    • Place of Presentation
      San Francisco, USA
    • Year and Date
      2014-12-16
    • Related Report
      2014 Annual Research Report
  • [Presentation] A pyrolitic lower mantle with (Mg,Fe3+)(Si,Al3+)O3 bridgmanite2014

    • Author(s)
      X. Wang, T. Tsuchiya, and A. Hase
    • Organizer
      AGU Fall Meeting
    • Place of Presentation
      San Francisco, USA
    • Year and Date
      2014-12-16
    • Related Report
      2014 Annual Research Report
  • [Presentation] 第一原理計算法による熱伝導率計算と核-マントル境界の熱特性2014

    • Author(s)
      出倉春彦, 土屋卓久
    • Organizer
      第55回高圧討論会
    • Place of Presentation
      徳島大
    • Year and Date
      2014-11-24
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 下部マントルにおけるphase Hの安定性2014

    • Author(s)
      土屋 旬, 土屋卓久
    • Organizer
      第55回高圧討論会
    • Place of Presentation
      徳島大
    • Year and Date
      2014-11-24
    • Related Report
      2014 Annual Research Report
  • [Presentation] Thermoelastic properties of lower mantle minerals: Implication for lower mantle's composition2014

    • Author(s)
      X. Wang, T. Tsuchiya, and A. Hase
    • Organizer
      第55回高圧討論会
    • Place of Presentation
      徳島大
    • Year and Date
      2014-11-24
    • Related Report
      2014 Annual Research Report
  • [Presentation] 内部無撞着LSDA+U法に基づくMgSiO3ブリッジマナイトの弾性特性に対する二価、三価鉄の固溶効果の計算2014

    • Author(s)
      長谷淳史, 土屋卓久
    • Organizer
      第55回高圧討論会
    • Place of Presentation
      徳島大
    • Year and Date
      2014-11-22
    • Related Report
      2014 Annual Research Report
  • [Presentation] 第一原理計算による理論高圧鉱物物性学の開拓2014

    • Author(s)
      土屋卓久
    • Organizer
      日本鉱物科学会2014年年会
    • Place of Presentation
      熊本大
    • Year and Date
      2014-09-18
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 第一原理計算からの地球惑星科学2014

    • Author(s)
      土屋卓久
    • Organizer
      日本地質学会第121年学術大会
    • Place of Presentation
      鹿児島大
    • Year and Date
      2014-09-15
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Thermal property modeling of the core-mantle boundary2014

    • Author(s)
      T. Tsuchiya and H. Dekura
    • Organizer
      IMA 2014
    • Place of Presentation
      Johanesburg, South Africa
    • Year and Date
      2014-09-04
    • Related Report
      2014 Annual Research Report
  • [Presentation] First principles prediction of a new high pressure phase of dense hydrous magnesium silicates in the lower mantle2014

    • Author(s)
      J. Tsuchiya and T. Tsuchiya
    • Organizer
      AOGS 2014
    • Place of Presentation
      札幌市
    • Year and Date
      2014-08-01
    • Related Report
      2014 Annual Research Report
  • [Presentation] Thermodynamic properties of MgSiO3 post perovskite with Fe3+ and Al3+ incorporation: An internally consistent LSDA+U study2014

    • Author(s)
      X. Wang and T. Tsuchiya
    • Organizer
      AOGS 2014
    • Place of Presentation
      札幌市
    • Year and Date
      2014-08-01
    • Related Report
      2014 Annual Research Report
  • [Presentation] Development of an ab initio calculation method for liquid free energy based on the thermodynamic integration2014

    • Author(s)
      T. Taniuchi and T. Tsuchiya
    • Organizer
      AOGS 2014
    • Place of Presentation
      札幌市
    • Year and Date
      2014-08-01
    • Related Report
      2014 Annual Research Report
  • [Presentation] Thermal property modeling of the core-mantle boundary2014

    • Author(s)
      T. Tsuchiya and H. Dekura
    • Organizer
      AOGS 2014
    • Place of Presentation
      札幌市
    • Year and Date
      2014-07-30
    • Related Report
      2014 Annual Research Report
  • [Presentation] The equation of state of liquid pure Fe and Fe-light elements alloys by ab initio molecular dynamics simulations2014

    • Author(s)
      H. Ichikawa and T. Tsuchiya
    • Organizer
      AOGS 2014
    • Place of Presentation
      札幌市
    • Year and Date
      2014-07-29
    • Related Report
      2014 Annual Research Report
  • [Presentation] First principles investigation of the stability of phase H in the lower mantle2014

    • Author(s)
      J. Tsuchiya and T. Tsuchiya
    • Organizer
      AOGS 2014
    • Place of Presentation
      札幌市
    • Year and Date
      2014-07-29
    • Related Report
      2014 Annual Research Report
  • [Presentation] A pyrolitic lower mantle with (Mg,Fe3+)(Si,Al3+)O3 perovskite2014

    • Author(s)
      X. Wang and T. Tsuchiya
    • Organizer
      AOGS 2014
    • Place of Presentation
      札幌市
    • Year and Date
      2014-07-29
    • Related Report
      2014 Annual Research Report
  • [Presentation] Small shear modulus of cubic CaSiO3 perovskite2014

    • Author(s)
      K. Kawai and T. Tsuchiya
    • Organizer
      AOGS 2014
    • Place of Presentation
      札幌市
    • Year and Date
      2014-07-29
    • Related Report
      2014 Annual Research Report
  • [Presentation] 立方晶カルシウムペロブスカイトの小さな剛性率2014

    • Author(s)
      河合研志, 土屋卓久
    • Organizer
      日本地球惑星科学連合
    • Place of Presentation
      横浜市
    • Year and Date
      2014-05-02
    • Related Report
      2014 Annual Research Report
  • [Presentation] 核マントル境界の熱特性モデリング2014

    • Author(s)
      土屋卓久, 出倉晴彦
    • Organizer
      日本地球惑星科学連合
    • Place of Presentation
      横浜市
    • Year and Date
      2014-05-02
    • Related Report
      2014 Annual Research Report
  • [Presentation] 第一原理分子動力学法による鉄・軽元素系液体合金の状態方程式の決定2014

    • Author(s)
      市川浩樹, 土屋卓久, 大角正直
    • Organizer
      日本地球惑星科学連合
    • Place of Presentation
      横浜市
    • Year and Date
      2014-05-02
    • Related Report
      2014 Annual Research Report
  • [Presentation] 第一原理分子動力学法によるFe-O液体の相分離に関する研究2014

    • Author(s)
      大角正直, 土屋卓久, 市川浩樹
    • Organizer
      日本地球惑星科学連合
    • Place of Presentation
      横浜市
    • Year and Date
      2014-05-02
    • Related Report
      2014 Annual Research Report
  • [Presentation] 第2大陸の役割2014

    • Author(s)
      河合研志, 市川浩樹, 山本伸次, 土屋卓久, 丸山茂徳
    • Organizer
      日本地球惑星科学連合
    • Place of Presentation
      横浜市
    • Year and Date
      2014-04-29
    • Related Report
      2014 Annual Research Report
  • [Presentation] Where had the primordial continent gone?2014

    • Author(s)
      丸山茂徳, 河合研志, 土屋卓久
    • Organizer
      日本地球惑星科学連合
    • Place of Presentation
      横浜市
    • Year and Date
      2014-04-29
    • Related Report
      2014 Annual Research Report
  • [Presentation] A pyrolitic lower mantle with (Mg,Fe3+)(Si,Al3+)O3 perovskite2014

    • Author(s)
      X. Wang and T. Tsuchiya
    • Organizer
      日本地球惑星科学連合
    • Place of Presentation
      横浜市
    • Year and Date
      2014-04-29
    • Related Report
      2014 Annual Research Report
  • [Presentation] Thermodynamic properties of Mg-postperovskite with Fe3+ and Al3+ dopant: an internally consistent LSDA+U study2014

    • Author(s)
      X. Wang and T. Tsuchiya
    • Organizer
      日本地球惑星科学連合
    • Place of Presentation
      横浜市
    • Year and Date
      2014-04-29
    • Related Report
      2014 Annual Research Report
  • [Presentation] Thermodynamic properties of Fe-and Al-bearing MgSiO_3 perovskite : an internally consistent LSDA+U study2013

    • Author(s)
      T. Tsuchiya and X. Wang
    • Organizer
      AGU Fall Meeting
    • Place of Presentation
      San Francisco, USA
    • Year and Date
      2013-12-12
    • Related Report
      2013 Annual Research Report
  • [Presentation] Investigations on thermodynamic properties of Fe-and Al-bearing MgSiO_3 perovskite : An internally consistent LSDA+U study2013

    • Author(s)
      X. Wang and T. Tsuchiya
    • Organizer
      AOGS 2013
    • Place of Presentation
      Brisbane, Australia
    • Year and Date
      2013-06-24
    • Related Report
      2013 Annual Research Report
  • [Presentation] Investigation on thermodynamic properties of Fe-and Al-bearing MgSiO_3 perovskite : an internally consistent LSDA+U study2013

    • Author(s)
      X. Wang and T. Tsuchiya
    • Organizer
      日本地球惑星科学連合
    • Place of Presentation
      幕張
    • Year and Date
      2013-05-24
    • Related Report
      2013 Annual Research Report
  • [Presentation] Ab initio computation on the Fe L-edge X-ray emission spectroscopy of Fe-bearing MgSiO_32013

    • Author(s)
      X. Wang and T. Tsuchiya
    • Organizer
      日本地球惑星科学連合
    • Place of Presentation
      幕張
    • Year and Date
      2013-05-20
    • Related Report
      2013 Annual Research Report
  • [Book] Treatise on Geophysics2015

    • Author(s)
      T. Irifune and T. Tsuchiya
    • Publisher
      Elsevier
    • Related Report
      2014 Annual Research Report
  • [Book] The Earth's Heterogeneous Mantle2015

    • Author(s)
      K. Kawai and T. Tsuchiya
    • Total Pages
      16
    • Publisher
      Springer
    • Related Report
      2014 Annual Research Report
  • [Remarks] 愛媛大学・地球深部ダイナミクス研究センター・数値計算部門

    • URL

      https://sites.google.com/site/ehimetmpg/home

    • Related Report
      2014 Annual Research Report
  • [Remarks]

    • URL

      https://sites.google.com/site/ehimetmpg/home

    • Related Report
      2013 Annual Research Report

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Published: 2014-01-29   Modified: 2024-03-26  

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