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Theoretical and Computer Simulation Studies on Freezing of Liquids and Surface Melting

Research Project

Project/Area Number 04640359
Research Category

Grant-in-Aid for General Scientific Research (C)

Allocation TypeSingle-year Grants
Research Field 物性一般(含極低温・固体物性に対する理論)
Research InstitutionIwate University

Principal Investigator

HASEGAWA Masayuki  Iwate University, Faculty of Engineering, Professor, 工学部, 教授 (00052845)

Co-Investigator(Kenkyū-buntansha) INAOKA Takeshi  Iwate University, Faculty of Engineering, Associate Professor, 工学部, 助教授 (40184709)
Project Period (FY) 1992 – 1994
Project Status Completed (Fiscal Year 1994)
Budget Amount *help
¥1,500,000 (Direct Cost: ¥1,500,000)
Fiscal Year 1994: ¥400,000 (Direct Cost: ¥400,000)
Fiscal Year 1993: ¥600,000 (Direct Cost: ¥600,000)
Fiscal Year 1992: ¥500,000 (Direct Cost: ¥500,000)
KeywordsSolid-Liquid Transition / Freezing / Density Functional Theory / Surface Melting / Solid-Liquid Interface / Small Particle / Surface Excitation / Classical Plasma / 固体表面 / 固相-液相転位 / 非一様系 / 液体表面 / 固相・液相転移 / 一成分古典プラズマ
Research Abstract

The purpose of this research project is to establish theory of the solid-liquid phase transition and as the final goal to study phase transitions at surfaces and interfaces such as the surface melting from microscopic point of view. The solid-liquid transition is the most popular phase transition in daily life, but its studies have been far from microscopic one based on first principles. Recently, the density functional theory of freezing has been recognized as a powerful root to the study of the solid-liquid transition and several theories have been developed. These theories have proved successful for systems interacting through short-ranged potentials, but they fail to predict freezing of realistic systems (especially, Coulombic liquids) and this problem has been remained unsolved. The present study started with the analyzes of the reasons for these failures and, based on these analyzes, we formulated a new theory and successfully applied it to various systems such as the classical one-component plasma and the inverse-power systems. This theory is based on the idea of the thernodynamic perturbation approach and can be viewed as its generalizaiton to nonuniform liquids. We are now proceeding with the study to generalize the above theory such that it can be applicable to the liquid surfaces and solid-liquid interfaces.
In parallel with the above studies, we performed a basic study on small particles to find how the electronic properties are influenced by the presence of surface and by the finiteness of system. It is our remaining project to combine these studies with the statistical-mechanical approach and to apply it to various phenomena at surfaces and interfaces.

Report

(4 results)
  • 1994 Annual Research Report   Final Research Report Summary
  • 1993 Annual Research Report
  • 1992 Annual Research Report
  • Research Products

    (31 results)

All Other

All Publications (31 results)

  • [Publications] M.Hasegawa: "Freezing of the Classical One-Component Plasma:Analyses of the Nonperturbative Density Functional Theory" Journal of Physics:Condensed Matter. 4. 5493-5508 (1992)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] T.Inaoka: "Characteristics of the Carrier Ground Atate of Small Semiconductor Particles" Journal of Physics:Condensed Matter. 4. L601-L606 (1992)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] T.Inaoka: "Coupling of the Surface and Interface Excitations in Small Coated Particles" Journal of the Physical Society of Japan. 62. 1692-1701 (1993)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] T.Inaoka: "Size Dependence of the Carrier Ground State of Small Semiconductor Particles" Journal of Physics:Condensed Matter. 5. 7587-7606 (1993)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] M.Hasegawa: "Self-Consistent Theory of Freezing of Systems Interacting through Long-Ranged Potentials" Journal of the Physical Society of Japan. 62. 4316-4330 (1993)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] M.Hasegawa: "Freezing of Systems Interacting through Inverse-Power Potentials" Journal of the Physical Society of Japan. 63. 2215-2224 (1994)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] T.Inaoka: "Characteristics of Electronic Structure of Small Spherical Metal Shells" Journal of the Physical Society of Japan. 63. 2490-2493 (1994)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] T.Inaoka: "Thickness Dependence of Electronic Structure of Small Sphericall Metal Shells" Journal of the Physical Society of Japan. 64(発行予定). (1995)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] M.Hasegawa: "Density Functional Theory of Freezing of Soft-Core Systems" Elementary Processes in Dense Plasma (Proc.of Oji Intern.Seminar). (発行予定). (1995)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] M.Hasegawa: "Freezing of the Classical One-Component Plasma : Analyzes of the Nonperturbative Density Functional Theory" J.Phys. : Condens.Matter. 4-25. 5493-5508 (1992)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] T.Inaoka: "Characteristics of the Carrier Ground State of Small Semiconductor Particles" J.Phys. : Condens.Matter. 4-44. L601-L606 (1992)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] T.Inaoka: "Coupling of the Surface and Interface Excitations in Small Coated Particles" J.Phys.Soc.Jpn.62-5. 1692-1701 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] T.Inaoka: "Size Dependence of the Carrier Ground State of Small Semiconductor Particles" J.Phys. : Condens.Matter. 5-41. 7587-7606 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] M.Hasegawa: "Self-Consistent Theory of Freezing of Systems Interacting through Long-Ranged Potentials" J.Phys.Soc.Jpn.62-12. 4316-4330 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] M.Hasegawa: "Freezing of Systems Interacting through Inverse-Power Potentials" J.Phys.Soc.Jpn.63-6. 2215-2224 (1994)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] T.Inaoka: "Characteristics of Electronic Structure of Small Spherical Metal Shells" J.Phys.Soc.Jpn.63-7. 2490-2493 (1994)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] M.Hasegawa: "Density Functional Theory of Freezing of Soft-Core Systems" Elementary Processes in Dense Plasmas (Addison-Wesley). (to be published). (1995)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] T.Inaoka: "Thickness Dependence of Electronic Structure of Small Spherical Metal Shells" J.Phys.Soc.Jpn.(to be published). (1995)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] M.Hasegawa: "Thermodynamic Perturbation Approach to the Density Functional Theory of Freezing : Application to the Classical One-Component Plasma (OCP)" submitted to J.Phys.Soc.Jpn.

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] M.Hasegawa: "Freezing of Systems Interacting through Inverse-Power Potentials" Journal of the Physical Society of japan. 63. 2215-2224 (1994)

    • Related Report
      1994 Annual Research Report
  • [Publications] T.Inaoka: "Characteristics of Electronic Structure of Small Spherical Metal Shells" Journal of the Physical Society of japan. 63. 2490-2493 (1994)

    • Related Report
      1994 Annual Research Report
  • [Publications] M.Hasegawa: "Density Functional Theory of Freezing of Soft-Core Systems" Elementary Processes in Dense Plasma(Proc.of Oji Intern.Seminar). (発行予定). (1995)

    • Related Report
      1994 Annual Research Report
  • [Publications] T.Inaoka: "Thickness Dependence of Electronic Structure of Small Sphericall Metal Shells" Journal of the Physical Society of Japan. 64(発行予定). (1995)

    • Related Report
      1994 Annual Research Report
  • [Publications] M.Hasegawa: "Structure and thermodynamics of liquid surfaces" Proceeding of the Workshop on Material Science and Development. 219-245 (1993)

    • Related Report
      1993 Annual Research Report
  • [Publications] M.Hasegawa: "Self-consistent theory of freezing of systems interacting through long-ranged potentials" Journal of the Physical Society of Japan. 62. 4316-4330 (1993)

    • Related Report
      1993 Annual Research Report
  • [Publications] T.Inaoka: "Coupling of the surface and interface excitations in small coated particles" Journal of the Physical Society of Japan. 62. 1692-1701 (1993)

    • Related Report
      1993 Annual Research Report
  • [Publications] T.Inaoka: "Size dependence of the carrier ground state of small semiconductor particles" Journal of Physics:Condensed Matter. 5. 7587-7606 (1993)

    • Related Report
      1993 Annual Research Report
  • [Publications] M.Hasegawa: "Freezing of the classical one-component plasma:analyses of the non-perturbative density-functional theories" Journal of Physics:Condensed Matter. 4. 5493-5508 (1992)

    • Related Report
      1992 Annual Research Report
  • [Publications] M.Hasegawa: "Structure and thermodynamics of liquid surfaces" Proceeding of the Workshop on Materials Science and Development.

    • Related Report
      1992 Annual Research Report
  • [Publications] T.Inaoka: "Characteristics of the carrier ground state of small semiconductor particles" Journal of Physics:Condensed Matter. 4. L601-L606 (1992)

    • Related Report
      1992 Annual Research Report
  • [Publications] T.Inaoka: "Multipole excitations of an electron gas constrained to a spherical surface" Surface Science. 273. 191-204 (1992)

    • Related Report
      1992 Annual Research Report

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Published: 1992-04-01   Modified: 2016-04-21  

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