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Theoretical study on the pressure-induced structural change at high temperatures and high pressures

Research Project

Project/Area Number 19540404
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Mathematical physics/Fundamental condensed matter physics
Research InstitutionHiroshima University

Principal Investigator

HOSHINO Kozo  Hiroshima University, 大学院・総合科学研究科, 教授 (30134951)

Co-Investigator(Kenkyū-buntansha) MUNEJIRI Shuji  広島大学, 大学院・総合科学研究科, 准教授 (90353119)
Project Period (FY) 2007 – 2009
Project Status Completed (Fiscal Year 2009)
Budget Amount *help
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2009: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2008: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2007: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Keywords不規則系 / 液体 / 圧力誘起構造変化 / 第一原理シミュレーション / 分子動力学法 / カーボン / ナトリウム / スズ / 液体金属 / アモルファス氷 / 液体カーボン / 液体スズ
Research Abstract

We have studied the pressure-induced structural change of liquids by ab initio molecular-dynamics simulations. As for liquid carbon and sodium, we investigated the pressure dependence of the structure and electronic states of liquids and clarified the relation of the structural change and the existence of the maximum of the melting curve. As for liquid tin, we have investigated the pressure-induced structural change at high pressures up to 4GPa and found that, with increasing pressure, the structure of liquid tin changes from the complex covalent-bonding anisotropic structure to the simple metallic isotropic close-packed structure.

Report

(4 results)
  • 2009 Annual Research Report   Final Research Report ( PDF )
  • 2008 Annual Research Report
  • 2007 Annual Research Report
  • Research Products

    (53 results)

All 2010 2009 2008 2007 Other

All Journal Article (20 results) (of which Peer Reviewed: 20 results) Presentation (32 results) Remarks (1 results)

  • [Journal Article] H_2 desorption from LiH cluster and NH_3 molecule studied by ab initio molecular dynamics simulation2010

    • Author(s)
      A.Yamane
    • Journal Title

      J.Mol.Struct.: THEOCHEM 994

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Structure of liquid metals by ab initio molecular-dynamics simulations2009

    • Author(s)
      K. Hoshino
    • Journal Title

      J. Phys. : Condens. Matter Vol.21

      Pages: 474212-474212

    • NAID

      120001898383

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Reconstruction of carbon atoms around a point defect of a graphene : a hybrid quantum/classical molecular-dynamics simulation2009

    • Author(s)
      Y.Kowaki
    • Journal Title

      J.Phys.: Condens.Matter 21

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Structure of liquid metals by ab initio molecular-dynamics simulations2009

    • Author(s)
      K.Hoshino
    • Journal Title

      J.Phys.: Condens.Matter 21

    • NAID

      120001898383

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Structure of Liquid Tin under High Pressure by ab initio molecular-dynamics simulation2008

    • Author(s)
      S. Munejiri, F. Shimojo, K. Hoshino, A. Di Cicco
    • Journal Title

      J. Phys. : Conf. Ser Vol.98

      Pages: 42010-42010

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Static and dynamic structure and the atomic dynamics of liquid Ge from first-principles molecular-dynamics simulations2008

    • Author(s)
      S. Munejiri, T. Masaki, T. Itami, F. Shimojo, K. Hoshino
    • Journal Title

      Phys. Rev. B Vol.77

      Pages: 14206-14206

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Effects of Inner-Core 2p States on Melting Curve and Structure of Dense Sodium at High Pressures2008

    • Author(s)
      A. Yamane, F. Shimojo, K. Hoshino
    • Journal Title

      J. Phys. Soc. Jpn Vol.77

      Pages: 64603-64603

    • NAID

      110006781581

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Pressure dependence of the structure of liquid Na2008

    • Author(s)
      A. Yamane, F. Shimojo, K. Hoshino
    • Journal Title

      J. Phys. : Conf. Ser Vol.98

      Pages: 12024-12024

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Structural and electronic properties of liquid carbon: ab initio molecular-dynamics simulation2008

    • Author(s)
      A. Harada, F. Shimojo, K. Hoshino
    • Journal Title

      J. Phys. : Conf. Ser Vol.98

      Pages: 42014-42014

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Effects of Inner-Core 2p States on Melting Curve and Structure of Dense Sodium at High Pressures2008

    • Author(s)
      A. Yamane
    • Journal Title

      J. Phys. Soc. Jpn. 77

      Pages: 64603-64603

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Structure of Liquid Tin under High Pressure by ab initio molecular-dynamics simulation2008

    • Author(s)
      S. Munejiri
    • Journal Title

      J. Phys. : Conf. Ser. 98

      Pages: 42010-42010

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Structural and electronic properties of liquid carbon : ab initiomolecular-dynamics simulation2008

    • Author(s)
      A. Harada
    • Journal Title

      J. Phys. : Conf. Ser. 98

      Pages: 42014-42014

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Pressure dependence of the structure of liquid Na2008

    • Author(s)
      A. Yamane
    • Journal Title

      J. Phys. : Conf. Ser. 98

      Pages: 12024-12024

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Static and dynamic structure and the atomic dynamics of liquid Ge from first-principles molecular-dynamics simulation2008

    • Author(s)
      S. Munejiri
    • Journal Title

      Phys. Rev. B 77

      Pages: 14206-14206

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Dynamical properties of liquid phosphorus studied by ab initio molecular-dynamics simulations2007

    • Author(s)
      Y. Senda, F. Shimojo, K. Hoshino
    • Journal Title

      J. Non-Cryst. Solids Vol.353

      Pages: 3488-3491

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Pressure-induced structural change of liquid carbon:Ab initio molecular-dynamics simulations2007

    • Author(s)
      A. Harada, F. Shimojo, K. Hoshino
    • Journal Title

      J. Non-Cryst. Solids Vol.353

      Pages: 3519-3522

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Pressure-induced structural change of liquid carbon: ab initio molecular-dynamics simuitations2007

    • Author(s)
      A. Harada
    • Journal Title

      J. Non-Cryst. Solids 353

      Pages: 3519-3522

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Dynamical structure of fluid mercury: molecular-dynamics simulations2007

    • Author(s)
      K. Hoshino
    • Journal Title

      J. Non-Cryst. Solids 353

      Pages: 3389-3393

    • NAID

      120000875820

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Structure of liquid Rb: ab initio molecular-dyllamic simulatiolls2007

    • Author(s)
      F. Shimojo
    • Journal Title

      J. Non-Cryst. Solids 353

      Pages: 3492-3494

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Dynamical pmperties of liquid phosphorus studied by ab initio molecular-dynamics simulations2007

    • Author(s)
      Y. Senda
    • Journal Title

      J. Non-Cryst. Solids 353

      Pages: 3488-3491

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Presentation] 第一原理分子動力学法によるMH (M=Li,Na,K)・NH_3系の水素放出2010

    • Author(s)
      山根阿樹
    • Organizer
      日本金属学会2010年春季大会
    • Place of Presentation
      筑波大学
    • Year and Date
      2010-03-29
    • Related Report
      2009 Annual Research Report
  • [Presentation] 液体中の波の記述法-分子動力学シミュレーション2010

    • Author(s)
      宗尻修治
    • Organizer
      日本物理学会第65回年次大会
    • Place of Presentation
      岡山大学
    • Year and Date
      2010-03-23
    • Related Report
      2009 Annual Research Report
  • [Presentation] 第一原理分子動力学法によるリチウム水素化物とアンモニアからの水素放出の研究2010

    • Author(s)
      山根阿樹
    • Organizer
      日本物理学会第65回年次大会
    • Place of Presentation
      岡山大学
    • Year and Date
      2010-03-20
    • Related Report
      2009 Annual Research Report
  • [Presentation] Existence of Transverse Wave in Liquid Sn by Ab Initio Molecular-dynamics Simulations2009

    • Author(s)
      S. Munejiri, K. Hoshino, F. Shimojo
    • Organizer
      Int. Conf. on Computational Physics 2009 (CCP2009)
    • Place of Presentation
      Taiwan
    • Year and Date
      2009-12-17
    • Related Report
      2009 Final Research Report
  • [Presentation] Pressure-Induced Structural Change from Low-to High-density Amorphous Ice by Molecular-Dynamics Simulations2009

    • Author(s)
      K.Hoshino
    • Organizer
      International Conference on Computational Physics 2009
    • Place of Presentation
      Kaohsiung, Taiwan
    • Year and Date
      2009-12-17
    • Related Report
      2009 Annual Research Report
  • [Presentation] Existence of Transverse Wave in Liquid Sn by Ab Initio Molecular-dynamics Simulations2009

    • Author(s)
      S.Munejiri
    • Organizer
      International Conference on Computational Physics 2009
    • Place of Presentation
      Kaohsiung, Taiwan
    • Year and Date
      2009-12-17
    • Related Report
      2009 Annual Research Report
  • [Presentation] アルカリ金属水素化物・アンモニア系の第一原理分子動力学シミュレーション2009

    • Author(s)
      山根阿樹
    • Organizer
      日本金属学会2009年秋季大会
    • Place of Presentation
      京都大学
    • Year and Date
      2009-09-17
    • Related Report
      2009 Annual Research Report
  • [Presentation] 第一原理分子動力学シミュレーションによる液体スズの動的構造II2009

    • Author(s)
      宗尻修治, 下條冬樹, 星野公三
    • Organizer
      日本物理学会第64回年次大会
    • Place of Presentation
      立教大学
    • Year and Date
      2009-03-30
    • Related Report
      2009 Final Research Report
  • [Presentation] 第一原理分子動力学法による超高圧下におけるナトリウムの融解2009

    • Author(s)
      山根阿樹, 下條冬樹, 星野公三
    • Organizer
      日本物理学会第64回年次大会
    • Place of Presentation
      立教大学
    • Year and Date
      2009-03-30
    • Related Report
      2009 Final Research Report
  • [Presentation] 第一原理分子動力学シミュレーションによる液体スズの動的構造II2009

    • Author(s)
      宗尻修治
    • Organizer
      日本物理学会第64回年次大会
    • Place of Presentation
      立教大学(東京)
    • Year and Date
      2009-03-30
    • Related Report
      2008 Annual Research Report
  • [Presentation] 第一原理分子動力学法による超高圧下におけるナトリウムの融解2009

    • Author(s)
      山根阿樹
    • Organizer
      日本物理学会第64回年次大会
    • Place of Presentation
      立教大学(東京)
    • Year and Date
      2009-03-30
    • Related Report
      2008 Annual Research Report
  • [Presentation] 液体ナトリウムの構造の圧力依存性III2009

    • Author(s)
      山根阿樹, 下條冬樹, 星野公三
    • Organizer
      日本物理学会春季大会
    • Place of Presentation
      鹿児島大学
    • Year and Date
      2009-03-19
    • Related Report
      2009 Final Research Report
  • [Presentation] 第一原理分子動力学シミュレーションによる液体スズの動的構造2008

    • Author(s)
      宗尻修治, 下條冬樹, 星野公三
    • Organizer
      日本物理学会2008年秋季大会
    • Place of Presentation
      岩手大学
    • Year and Date
      2008-09-23
    • Related Report
      2009 Final Research Report
  • [Presentation] 超高圧下におけるナトリウムの構造と電子状態2008

    • Author(s)
      山根阿樹, 下條冬樹, 星野公三
    • Organizer
      日本物理学会2008年秋季大会
    • Place of Presentation
      岩手大学
    • Year and Date
      2008-09-21
    • Related Report
      2009 Final Research Report
  • [Presentation] 第一原理分子動力学シミュレーションによる液体スズの動的構造2008

    • Author(s)
      宗尻修治
    • Organizer
      日本物理学会2008年秋季大会
    • Place of Presentation
      岩手大学(盛岡)
    • Year and Date
      2008-09-21
    • Related Report
      2008 Annual Research Report
  • [Presentation] 超高圧下におけるナトリウムの構造と電子状態2008

    • Author(s)
      山根阿樹
    • Organizer
      日本物理学会2008年秋季大会
    • Place of Presentation
      岩手大学(盛岡)
    • Year and Date
      2008-09-21
    • Related Report
      2008 Annual Research Report
  • [Presentation] structure of liquid tin under high pressure by ab initiomolecular-dynamics simulation2008

    • Author(s)
      S. Munejiri
    • Organizer
      7^<th> Liquid Matter Conference
    • Place of Presentation
      Lund, Sweden
    • Year and Date
      2008-06-28
    • Related Report
      2008 Annual Research Report
  • [Presentation] Effects of inner-core 2p states on the melting curve of dense sodium : ab initio MD simulations2008

    • Author(s)
      A. Yamane
    • Organizer
      7^<th> Liquid Matter Conference
    • Place of Presentation
      Lund, Sweden
    • Year and Date
      2008-06-28
    • Related Report
      2008 Annual Research Report
  • [Presentation] 液体ナトリウムの構造の圧力依存性V2008

    • Author(s)
      山根阿樹, 下條冬樹, 星野公三
    • Organizer
      日本物理学会第63回年次大会
    • Place of Presentation
      近畿大学
    • Year and Date
      2008-03-25
    • Related Report
      2009 Final Research Report
  • [Presentation] 高圧下の液体スズの第一原理分子動力学シミュレーションII2008

    • Author(s)
      宗尻修治, 下條冬樹, 星野公三
    • Organizer
      日本物理学会第63回年次大会
    • Place of Presentation
      近畿大学
    • Year and Date
      2008-03-25
    • Related Report
      2009 Final Research Report
  • [Presentation] Structure of liquid tin under high pressure by ab initio molecular-dynamics simulation2008

    • Author(s)
      S. Munejiri, F. Shimojo, K. Hoshino
    • Organizer
      7th Liquid Matter Conference
    • Place of Presentation
      Sweden
    • Related Report
      2009 Final Research Report
  • [Presentation] Effects of inner-core 2p states on the melting curve of dense sodium: ab initio MD simulations2008

    • Author(s)
      A. Yamane, F. Shimojo, K. Hoshino
    • Organizer
      7th Liquid Matter Conference
    • Place of Presentation
      Sweden
    • Related Report
      2009 Final Research Report
  • [Presentation] 高圧下の液体スズの第一原理分子動力学シミュレーション2007

    • Author(s)
      宗尻修治, 下條冬樹, 星野公三
    • Organizer
      日本物理学会第62回年次大会
    • Place of Presentation
      北海道大学
    • Year and Date
      2007-09-21
    • Related Report
      2009 Final Research Report
  • [Presentation] 液体ナトリウムの構造の圧力依存性IV2007

    • Author(s)
      山根阿樹, 下條冬樹, 星野公三
    • Organizer
      日本物理学会第62回年次大会
    • Place of Presentation
      北海道大学
    • Year and Date
      2007-09-21
    • Related Report
      2009 Final Research Report
  • [Presentation] 高圧下の液体スズの第一原理分子動力学シミュレーション2007

    • Author(s)
      宗尻修治
    • Organizer
      日本物理学会第62回年次大会
    • Place of Presentation
      北海道大学(札幌)
    • Year and Date
      2007-09-21
    • Related Report
      2007 Annual Research Report
  • [Presentation] 液体ナトリウムの構造の圧力依存性IV2007

    • Author(s)
      山根阿樹
    • Organizer
      日本物理学会第62回年次大会
    • Place of Presentation
      北海道大学(札幌)
    • Year and Date
      2007-09-21
    • Related Report
      2007 Annual Research Report
  • [Presentation] Structure of liquid tin under high pressure by ab initio molecular-dynamics simulation2007

    • Author(s)
      S. Munejiri
    • Organizer
      13th Int. Conf. on Liquid and Amorphous Metals
    • Place of Presentation
      エカテリンブルグ、ロシア
    • Year and Date
      2007-07-12
    • Related Report
      2007 Annual Research Report
  • [Presentation] Pressure dependence of the structure of liquid Na2007

    • Author(s)
      A. Yamane
    • Organizer
      13th Int. Conf. on Liquid and Amorphous Metals
    • Place of Presentation
      エカテリンブルグ、ロシア
    • Year and Date
      2007-07-12
    • Related Report
      2007 Annual Research Report
  • [Presentation] Structural and electronic properties of liquid carbon: ab initio molecular-dynamics simulation2007

    • Author(s)
      A. Yamane, F. Shimojo, K. Hoshino
    • Organizer
      13th Int. Conf. on Liquid and Amorphous Metals
    • Place of Presentation
      Russia
    • Year and Date
      2007-07-09
    • Related Report
      2009 Final Research Report
  • [Presentation] Structural and electronic properties of liquid carbon: ab initio molecular-dynamics simulation2007

    • Author(s)
      A. Harada
    • Organizer
      13th Int. Conf. on Liquid and Amorphous Metals
    • Place of Presentation
      エカテリンブルグ、ロシア
    • Year and Date
      2007-07-09
    • Related Report
      2007 Annual Research Report
  • [Presentation] 液体カーボンの構造と電子状態:第一原理分子動力学シミュレーション2007

    • Author(s)
      原田晶子, 下條冬樹, 星野公三
    • Organizer
      日本物理学会春季大会
    • Place of Presentation
      児島大学
    • Year and Date
      2007-03-19
    • Related Report
      2009 Final Research Report
  • [Presentation] Structure of liquid tin under high pressure by ab initio molecular-dynamics simulation2007

    • Author(s)
      S. Munejiri, F. Shimojo, K. Hoshino, A. Di Cicco
    • Organizer
      13th Int. Conf. on Liquid and Amorphous Metals
    • Place of Presentation
      Russia
    • Related Report
      2009 Final Research Report
  • [Remarks]

    • URL

      http://home.hiroshima-u.ac.jp/minerva2/

    • Related Report
      2009 Final Research Report

URL: 

Published: 2007-04-01   Modified: 2016-04-21  

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