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Theoretical study on the structure and dynamics of liquids which show metal-nonmetal transitions

Research Project

Project/Area Number 15540372
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, Faculty of Integrated Arts and Science, Professor, 総合科学部, 教授 (30134951)

Project Period (FY) 2003 – 2005
Project Status Completed (Fiscal Year 2005)
Budget Amount *help
¥2,800,000 (Direct Cost: ¥2,800,000)
Fiscal Year 2005: ¥900,000 (Direct Cost: ¥900,000)
Fiscal Year 2004: ¥1,000,000 (Direct Cost: ¥1,000,000)
Fiscal Year 2003: ¥900,000 (Direct Cost: ¥900,000)
Keywordsliquid metal / metal-nonmetal transition / structure of liquids / molecular-dynamics simulation / dynamics / 構造 / 分子動力学シミュレーション / 電子状態 / 液体合金 / 液体水銀 / 超臨界流体
Research Abstract

In this research project we have carried out simulation studies to clarify the microscopic mechanism of metal-nonmetal transitions in liquid metals by investigating the structural and dynamical properties of these liquids. We have studied and clarified the following problems :
(1)The static structure of nonmetallic fluid mercury near the critical point is known to be well described by the effective Lennard-Jones-type pair potential. We have investigated the dynamic structure of fluid mercury near the critical point by the molecular-dynamics (MD) simulations using the effective pair potential and shown that the dynamical structure factor, the dispersion relation and the sound velocity are also well described in comparison with the recent inelastic x-ray scattering experiments.
(2)It is known that there occurs a first-order liquid-liquid phase transition in liquid phosphorus at high temperatures and high pressures. We have studied the dynamical properties of such liquid phosphorus by ab initio MD simulations and found the vibration mode of P_4 molecules and the sound velocity, which are suggestive for future experiments.
(3)We have investigated the pressure-induced changes in the structure and electronic states of liquid carbon, and clarified the microscopic mechanism of the pressure-induced structural change, in particular the origin of the maximum melting point.
(4)We have investigated by ab initio MD simulations the structure and electronic states of liquid mixtures such as liquid In_2Te_3 and As_2S_3 to clarify the mechanism of semiconductor-metal transition.
(5)We have studied the structural and electronic properties of group 14 liquid mixtures such as liquid Ge-Sn and Ge-Si alloys by ab initio MD simulations.

Report

(4 results)
  • 2005 Annual Research Report   Final Research Report Summary
  • 2004 Annual Research Report
  • 2003 Annual Research Report
  • Research Products

    (38 results)

All 2005 2004 2003 Other

All Journal Article (32 results) Publications (6 results)

  • [Journal Article] Structural and electronic properties of liquid arsenic sulfide at high temperatures : ab initio molecular-dynamics simulations2005

    • Author(s)
      F.Shimojo
    • Journal Title

      Journal of the Physical Society of Japan 74(2)

      Pages: 621-625

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Annual Research Report 2005 Final Research Report Summary
  • [Journal Article] A Desorption Mechanism of Hydrogen Atoms Adsorbed on A Graphite Layer : Ab Initio Molecular-Dynamics Simulations2005

    • Author(s)
      A.Harada
    • Journal Title

      Journal of Physical Society of Japan 74(8)

      Pages: 2270-2276

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Pressure-Induced Structural Change of Liquid Carbon Studied by Av Initio Molecular-Dynamics Simulations2005

    • Author(s)
      A.Harada
    • Journal Title

      Journal of Physical Society of Japan 74(7)

      Pages: 2017-2024

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Structural and electronic properties of liquid arsenic sulfide at high temperatures : ab initio molecular-dynamics simulations2005

    • Author(s)
      F.Shimojo
    • Journal Title

      Journal of the Physical Society of Japan 74

      Pages: 621-625

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] A Desorption Mechanism of Hydrogen Atoms Adsorbed on A Graphite Layer : Ab Initio Molecular-Dynamics Simulations2005

    • Author(s)
      A.Harada
    • Journal Title

      Journal of the Physical Society of Japan 74

      Pages: 2270-2276

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Pressure-Induced Structural Change of Liquid Carbon studied by Ab Initio Molecular-Dynamics Simulations2005

    • Author(s)
      A.Harada
    • Journal Title

      Journal of the Physical Society of Japan 74

      Pages: 2017-2024

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] A Desorption Mechanism of Hydrogen Atoms Adsorbed on A Graphite Layer: Ab Inito Molecular-Dynamics Simulations2005

    • Author(s)
      A.Harada
    • Journal Title

      Journal of the Physical Society of Japan 74(8)

      Pages: 2270-2276

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Pressure-Induced Structural Change of Liquid Carbon Studied by Ab Inito Molecular-Dynamics Simulations2005

    • Author(s)
      A.Harada
    • Journal Title

      Journal of the Physical Society of Japan 74(7)

      Pages: 2017-2024

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Molecular-dynamics Studies on Hydrogen Atoms in Nanostructured Graphite2004

    • Author(s)
      A.Harada
    • Journal Title

      Molecular Simulation 30(13-15)

      Pages: 947-951

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary 2004 Annual Research Report
  • [Journal Article] Dynamic Properties of Disordered Phases of Garbon2004

    • Author(s)
      A.Harada
    • Journal Title

      Transaction of Materials Research Society of Japan 29(8)

      Pages: 3673-3676

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Structural and Electronic Properties of Liquid Ge-Sn Alloy : ad initio Molecular-Dynamics Simulations2004

    • Author(s)
      R.Goto
    • Journal Title

      Journal of the Physical Society of Japan 73(10)

      Pages: 2746-2752

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Anomalous Cation-Cation Interactions in Molten CuI : ab initio Molecular-Dynamics Simulations2004

    • Author(s)
      F.Shimojo
    • Journal Title

      Journal of the Physical Society of Japan 73(8)

      Pages: 2148-2153

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary 2004 Annual Research Report
  • [Journal Article] The Semiconductor-Metal Transition in the Liquid In_2Te_3 Studied by ab initio Molecular-Dynamics Simulations2004

    • Author(s)
      R.Goto
    • Journal Title

      Journal of the Physical Society of Japan 73(4)

      Pages: 956-963

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary 2004 Annual Research Report
  • [Journal Article] Molecular-dynamics Studies on Hydrogen Atoms in Nanostructured Carbon2004

    • Author(s)
      A.Harada
    • Journal Title

      Molecular Simulation 30

      Pages: 947-951

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Dynamic Properties of Disordered Phases of Carbon2004

    • Author(s)
      A.Harada
    • Journal Title

      Transaction of Materials Research Society of Japan 29

      Pages: 3673-3676

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Structural and Electronic Properties of Liquid Ge-Sn Alloy : ab initio Molecular-Dynamics Simulations2004

    • Author(s)
      R.Goto
    • Journal Title

      Journal of the Physical Society of Japan 73

      Pages: 2746-2752

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Anomalous Cation-Cation Interactions in Molten CuI : ab initio Molecular-Dynamics Simulations2004

    • Author(s)
      F.Shimojo
    • Journal Title

      Journal of the Physical Society of Japan 73

      Pages: 2148-2153

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] The Semiconductor-Metal Transition in the Liquid In_2Te_3 Studied by ab initio Molecular-Dynamics Simulations2004

    • Author(s)
      R.Goto
    • Journal Title

      Journal of the Physical Society of Japan 73

      Pages: 956-963

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Dynamic Properties of Disordered Phases of Carbon2004

    • Author(s)
      A.Harada
    • Journal Title

      Transaction of. Materials Resarch Society of Japan 29(8)

      Pages: 3673-3676

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Structural and Electronic Properties of Liquid Ge-Sn Alloy : abinitio Molecular-Dynamics Simulations2004

    • Author(s)
      R.Goto
    • Journal Title

      Journal of the Physical Society of Japan 73(10)

      Pages: 2746-2752

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Ab initio molecular-dynamics simulations of anomalous structural change in liquid tellurium under pressure2003

    • Author(s)
      F.Shimojo
    • Journal Title

      Journal of the Physical Society of Japan 72(11)

      Pages: 2822-2828

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Bonding Properties of Liquid Tellurium inder Pressure : A Maximally Localized Wannier Function Approach with Ultrasoft Pseudopotentials2003

    • Author(s)
      F.Shimojo
    • Journal Title

      Journal of the Physical Society of Japan 72(10)

      Pages: 2417-2420

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Dynamical structure of liquid metals : recent theoretical progress2003

    • Author(s)
      K.Hoshino
    • Journal Title

      Zeitschrift fur Physikalische Chemie 217

      Pages: 817-829

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Structure of liquid Sn over a wide temperature range from neutron scatteri experiments and first-principles molecular dynamics simulation : A comparison to liquid Pb2003

    • Author(s)
      T.Itami
    • Journal Title

      Physical Review B 67

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Dynamic properties of disordered phases of carbon by an empirical potential : stringent test toward hybrid approach with the density-functional theory2003

    • Author(s)
      A.Harada
    • Journal Title

      Journal of the Physical Society of Japan 72(4)

      Pages: 822-828

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Temperature dependence of the microscopic structure of liquid In_2Tw_3 : ab initio molecular-dynamics simulation2003

    • Author(s)
      R.Goto
    • Journal Title

      Journal of the Physical Society of Japan 72(2)

      Pages: 320-324

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Ab initio molecular-dynamics simulations of anomalous structural change in liquid tellurium under pressure2003

    • Author(s)
      F.Shimojo
    • Journal Title

      Journal of the Physical Society of Japan 72

      Pages: 2822-2828

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Bonding Properties of Liquid tellurium under pressure : A Maximally Localized Wannier Function Approach with Ultrasoft Pseudopotentials2003

    • Author(s)
      F.Shimojo
    • Journal Title

      Journal of the Physical Society of Japan 72

      Pages: 2417-2420

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Dynamical structure of liquid metals2003

    • Author(s)
      K.Hoshino
    • Journal Title

      Zeitschrift fur Physikalische Chemie 217

      Pages: 817-829

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Structure of liquid Sn over a wide temperature range from neutron scattering experiments and first-principles molecular dynamics simulation : A comparison to liquid Pb2003

    • Author(s)
      T.Itami
    • Journal Title

      Physical Review B67

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Dynamic properties of disordered phases of carbon by an empirical potential : stringent test toward hybrid approach with the density-functional theory2003

    • Author(s)
      A.Harada
    • Journal Title

      Journal of the Physical Society of Japan 72

      Pages: 822-828

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Journal Article] Temperature dependence of the microscopic structure of liquid In_2Te_3 : ab initio molecular-dynamics simulation2003

    • Author(s)
      R.Goto
    • Journal Title

      Journal of the Physical Society of Japan 72

      Pages: 320-324

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2005 Final Research Report Summary
  • [Publications] F.Shimojo: "Ab initio molecular-dynamics simulations of anomalous structural change in liquid tellurium under pressure"Journal of the Physical Society of Japan. 72(11). 2822-2828 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] F.Shimojo: "Bonding Properties of Liquid Tellurium inder Pressure : A Maximally Localized Wannier Function Approach with Ultrasoft Pseudopotentials"Journal of the Physical Society of Japan. 72(10). 2417-2420 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] K.Hoshino: "Dynamical structure of liquid metals : recent theoretical progress"Zeitschrift fur Physikalische Chemie. 217. 817-829 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] T.Itami: "Structure of liquid Sn over a wide temperature range from neutron scattering experiments and first-principles molecular dynamics simulation : A comparison to liquid Pb"Physical Review B. 67. 064201-1-064201-12 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] A.Harada: "Dynamic properties of disordered phases of carbon by an empirical potential : stringent test toward hybrid approach with the density-functional theory"Journal of the Physical Society of Japan. 72(4). 822-828 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] R.Goto: "Temperature dependence of the microscopic structure of liquid In_2Te_3 : ab initio molecular-dynamics simulation"Journal of the Physical Society of Japan. 72(2). 320-324 (2003)

    • Related Report
      2003 Annual Research Report

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Published: 2003-04-01   Modified: 2016-04-21  

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