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2012 Fiscal Year Final Research Report

Quantum simulation of hydrous minerals, magma and water under high pressure

Planned Research

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Project AreaEarth Science Based on the High Pressure and Temperature Neutron Experiments
Project/Area Number 20103005
Research Category

Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionThe Institute of Physical and Chemical Research

Principal Investigator

IITAKA Toshiaki  独立行政法人理化学研究所, 戎崎計算宇宙物理研究室, 専任研究員 (60212700)

Co-Investigator(Kenkyū-buntansha) IKEDA Takashi  独立行政法人日本原子力研究開発機構, 量子ビーム物性制御・解析技術研究ユニット, 研究主幹 (60370350)
TSUCHIYA Jun  愛媛大学, 上級研究員センター, 講師 (00527608)
HOSHI Takeo  鳥取大学, 大学院・工学研究科, 准教授 (80272384)
Co-Investigator(Renkei-kenkyūsha) MIYAZAKI Tsuyoshi  独立行政法人物質・材料研究機構, 主幹研究員 (50354147)
Project Period (FY) 2008 – 2012
Keywords高圧力 / 中性子散乱 / 量子シミュレーション / 地球惑星科学 / 水 / 氷 / 含水鉱物 / ナノ構造物質
Research Abstract

By means of atomistic simulations, we have revealed some unknown behaviors of water (hydrogen) under high pressure such as new high-pressure phase of hydrous minerals, hydrogen-bonding of water molecules under high pressure and high temperature, proton conduction in high-pressure phase of ice, pressure-induced phase transition of hydrogen hydrate, high temperature superconductivity of hydrides under high pressure, failure simulation of nanopolycrystalline diamond.

  • Research Products

    (27 results)

All 2013 2012 2011 2010 2009 Other

All Journal Article (22 results) (of which Peer Reviewed: 11 results) Presentation (4 results) Remarks (1 results)

  • [Journal Article] 氷高圧相におけるプロトンダイナミクス2013

    • Author(s)
      飯高敏晃
    • Journal Title

      低温科学

      Volume: 71 Pages: 121-124

    • Peer Reviewed
  • [Journal Article] 氷高圧相におけるプロトンダイナミクス・シミュレーション2013

    • Author(s)
      飯高敏晃
    • Journal Title

      高圧力の科学と技術

      Volume: 23

    • Peer Reviewed
  • [Journal Article] Superconductive "sodalite"-like clathrate calcium hydride at high pressures2012

    • Author(s)
      Hui Wang, John S Tse, Kaori Tanaka, Toshiaki Iitaka, Yanming Ma
    • Journal Title

      Proceedings of the National Academy of Sciences (PNAS)

      Volume: 109 Pages: 6463-6366

    • Peer Reviewed
  • [Journal Article] First principles molecular dynamics study of filled ice hydrogen hydrate2012

    • Author(s)
      Jingyun Zhang, Jer-Lai Kuo, Toshiaki Iitaka
    • Journal Title

      J. Chem. Phys.

      Volume: 137 Pages: 084505

    • Peer Reviewed
  • [Journal Article] 高温高圧水の構造と動的性質2012

    • Author(s)
      池田隆司
    • Journal Title

      低温科学

      Volume: 71 Pages: 125-129

    • Peer Reviewed
  • [Journal Article] An order-N electronic structure theory with generalized eigenvalue equations and its application to a ten-million-atom system2012

    • Author(s)
      Takeo Hoshi, Susumu Yamamoto, Takeo Fujiwara, Tomohiro Sogabe, Shao-Liang Zhang
    • Journal Title

      J. Phys.: Condens. Matter

      Volume: 24 Pages: 165502

    • Peer Reviewed
  • [Journal Article] First-principles study of liquid gallium at ambient and high pressure2011

    • Author(s)
      J.Yang, J.S. Tse, T. Iitaka
    • Journal Title

      J. Chem. Phys.

      Volume: 135 Pages: 044507

    • Peer Reviewed
  • [Journal Article] First-principles prediction of a high-pressure hydrous phase of AlOOH2010

    • Author(s)
      Jun Tsuchiya, Taku Tsuchiya
    • Journal Title

      Phys. Rev. B

      Volume: 83 Pages: 054115(1-5)

    • Peer Reviewed
  • [Journal Article] Pressure-Induced Intermolecular Interactions in Crystalline Silane-Hydrogen2010

    • Author(s)
      Wai-Leung Yim, John S.Tse, Toshiaki Iitaka
    • Journal Title

      Phys.Rev.Lett.

      Volume: 105 Pages: 215501(1-4)

    • Peer Reviewed
  • [Journal Article] Dissociation of methane under high pressure2010

    • Author(s)
      Guoying Gao, Artem R.Oganov, Yanming Ma, Hui Wang, Peifang Li, Yinwei Li, Toshiaki Iitaka, Guangtian Zou
    • Journal Title

      J.Chem.Phys.

      Volume: 133 Pages: 144508(1-5)

    • Peer Reviewed
  • [Journal Article] High-pressure crystal structures and superconductivity of Stannane (SnH4)2010

    • Author(s)
      G. Gao, A.R. Oganov, P. Li, Z. Li, H. Wang, T. Cui, Y. Ma, A. Bergara, A.O. Lyakhov, T. Iitaka, and G. Zou
    • Journal Title

      Proceedings of the National Academy of Sciences

      Volume: 107 Pages: 1317

  • [Journal Article] First-principles studies of liquid lithium under pressure2010

    • Author(s)
      J. Yang, J.S. Tse and T. Iitaka
    • Journal Title

      J. Phys.: Condens. Matter

      Volume: 22 Pages: 095503

  • [Journal Article] GPU-accelerated large-scale quantum molecular dynamics simulation of 3-dimensional C60 polymers2010

    • Author(s)
      T.Iitaka
    • Journal Title

      J. Phys.: Conf. Ser.

      Volume: 215 Pages: 012119

  • [Journal Article] Structure of liquid water under high pressure up to 17 Gpa2010

    • Author(s)
      Y. Katayama, T. Hattori, H. Saitoh, T. Ikeda, K. Aoki, H. Fukui, and K. Funakoshi
    • Journal Title

      Phys. Rev.

      Volume: B, 81 Pages: 014109-1-014109-6

  • [Journal Article] High-temperature water under pressure2010

    • Author(s)
      T. Ikeda, Y. Katayama, H. Saitoh, and K. Aoki
    • Journal Title

      J. Chem. Phys.

      Volume: 132 Pages: 121102-1-121102-4

  • [Journal Article] Large scale simulation of quantum-mechanical molecular dynamics for nano-polycrystalline diamond2010

    • Author(s)
      T. Hoshi, T. Iitaka, M. Fyta
    • Journal Title

      J. Phys.: Conf. Ser.

      Volume: 215 Pages: 012118

  • [Journal Article] New Metallic Carbon Crystal2009

    • Author(s)
      Y. Yao J. S. Tse J. Sun, D. D. Klug . R. Martonak, and T. Iitaka
    • Journal Title

      Phys. Rev. Lett.

      Volume: 102 Pages: 229601

  • [Journal Article] Elastic properties of δ-AlOOH under pressure: first principles investigation2009

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

      Physics of the Earth and Planetary Interiors

      Volume: 174 Pages: 122-127

  • [Journal Article] First-principles investigation of the structuraland elastic properties of hydrous wadsleyite under pressure2009

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

      J. Geophys. Res.

      Volume: 114 Pages: B02206

  • [Journal Article] Development of simulation package 'ELSES' for extra-large-scale electronic-structure calculation2009

    • Author(s)
      T. Hoshi, and T. Fujiwara
    • Journal Title

      J. Phys.: Condens. Matter

      Volume: 21 Pages: 064233 (4pp)

  • [Journal Article] Domain boundary formation in helical multishell gold nanowire2009

    • Author(s)
      T. Hoshi, and T. Fujiwara
    • Journal Title

      J. Phys.: Condens. Matter

      Volume: 21 Pages: 272201 (7pp)

  • [Journal Article] An order-N electronic structure theory with generalized eigenvalue equations and its application to a ten-million-atom system

    • Author(s)
      T. Hoshi, S. Yamamoto, T. Fujiwara, T. Sogabe, S.-L. Zhang
    • Journal Title

      J. Phys.; Condensed Matter

    • Peer Reviewed
  • [Presentation] 第一原理分子動力学に基づいた水の振動分光解析2012

    • Author(s)
      池田隆司
    • Organizer
      共同研究集会「H2Oを科学する・2012」
    • Place of Presentation
      北海道大学低温科学研究所(北海道札幌市)
    • Year and Date
      2012-12-06
  • [Presentation] First-principles investigation on the structure and elasticity of serpentine2012

    • Author(s)
      土屋旬,土屋卓久
    • Organizer
      AOGS-WPGM 2012.
    • Place of Presentation
      Resorts World Convention Centre(シンガポール)
    • Year and Date
      2012-08-16
  • [Presentation] Proton dynamics in ice phases under high pressure2011

    • Author(s)
      Toshiaki Iitaka
    • Organizer
      Workshop on Dynamics and Structure of Water: From Gas Phase Clusters to Condensed Phase
    • Place of Presentation
      Taipei Taiwan
    • Year and Date
      2011-10-16
  • [Presentation] 電子状態計算から見た自動チューニングへの期待2011

    • Author(s)
      星健夫
    • Organizer
      日本応用数理学会
    • Place of Presentation
      同志社大学 京都
    • Year and Date
      2011-09-14
  • [Remarks]

    • URL

      http://www.iitaka.org/

URL: 

Published: 2014-08-29  

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