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Prediction of crystal structures on the basis of the interatomic forces

Research Project

Project/Area Number 63302020
Research Category

Grant-in-Aid for Co-operative Research (A)

Allocation TypeSingle-year Grants
Research Field 鉱物学(含岩石・鉱床学)
Research InstitutionOkayama University

Principal Investigator

MATSUI Yoshito  Professor Institute for Study of the Earth's Interior, Okayama University, 地球内部研究センター, 教授 (20033128)

Co-Investigator(Kenkyū-buntansha) MATSUI Masanori  Lecturer Dept. of Chemistry, Kanazawa Medical University, 講師 (90125097)
AOKI Hideo  Assoc.Prof. Dept. of Physics, Faculty of Science, University of Tokyo, 理学部, 助教授 (50114351)
TERAKURA Kiyoyuki  Professor Inst. for Solid State Physics, University of Tokyo, 物性研究所, 教授 (40028212)
TSUKADA Masaru  Assoc.Prof. Dept. of Physics, Faculty of Science, University of Tokyo, 理学部, 助教授 (90011650)
MARUMO Fumiyuki  Professor Research Lab. of Engineering Materials, Tokyo Institute of Technology, 工業材料研究所, 教授 (10013492)
Project Period (FY) 1988 – 1989
Project Status Completed (Fiscal Year 1989)
Budget Amount *help
¥9,700,000 (Direct Cost: ¥9,700,000)
Fiscal Year 1989: ¥4,900,000 (Direct Cost: ¥4,900,000)
Fiscal Year 1988: ¥4,800,000 (Direct Cost: ¥4,800,000)
KeywordsMineral physics / Pair potential / Silica minerals / Structural phase transition / Computational physics / Computer experiment / Molecular dynamics calculation / Prediction of new structures / 分子動力学法 / バンド理論
Research Abstract

The aim of our project has been to construct and develop the "mineralogy of the coming century". We concentrated our effort on the silica minerals, and our results have been evaluated as of "remarkable ones" by scientific community and journalism abroad. Chief achievements are as following: 1. First-principle pair-potential for SiO_2 system was obtained (Tsuneyuki et al., 1988). Putting the potential parameters into a constant pressure-temperature molecular dynamics program developed by Dr. Nose, 1) pressure-induced amorphization in quartz and cristabaflite, 2) the low-high transition of quartz, and 3) viscosity decrease under pressures in silica melt could successfully reproduced and the mechanisms have been revealed in an atomistic scale (Tsuneyuki et al., 1989 and 1990). 2. A silica polymorph denser than stishovite (of the rutile structure) was shown to be stable at very high pressures by the local density funetional calculation using the full- potential linear augmented plane wave approximation (Park et al., 1988). 3. Several new structures of SiO_2, characterized by coexistence of Si atoms in four- and six-fold coordinations has been recognized (and crystallographically described) during the course of high-pressure loading computer experiment on quartz and cristobalite. This suggests the possibility that "novel" structured compounds may be obtained by thermodynamically non-equilibrated runs rather than usual, equilibrated runs(Tsuneyuki et al., 1990; Tsuchida and Yagi, 1989).
Due to the limitation in time, development of quantum-mechanical molecular dynamics program (an extension of the methodology suggested by Carr and Parinello) has not been finished; this being the most urgent task which has to be postponed by the present project.

Report

(3 results)
  • 1989 Annual Research Report   Final Research Report Summary
  • 1988 Annual Research Report
  • Research Products

    (24 results)

All Other

All Publications (24 results)

  • [Publications] S.Tsuneyuki,M.Tsukada,H.Aoki,and Y.Matsui: "Firstーprinciples interatomic potential of silica applied to molecular dynamics" Physical Review Letters. 61. 869-872 (1988)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] S.Tsuneyuki,Y.Matsui,H.Aoki,and M.Tsukada: "New pressureーinduced structural transformations in silica obtained by computer simulation" Nature. 339. 209-211 (1989)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] S.Tsuneyuki,H.Aoki,M.Tsukada,and Y.Matsui: "Molecularーdynamics study of the α to β structural phase transition of quarts" Physical Review Letters. 64. 776-779 (1990)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] Y.Tsuchida and T.Yagi: "A new postーstishovite highーpressure polymorph of silica" Nature. 340. 217-220 (1989)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] K.T.Park,K.Terakura and Y.Matsui: "Theoretical evidence for a new ultraーhigh pressure phase of Sio_2" Nature. 336. 670-672 (1988)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] M.Matsui: "Molecular dynamics study of the structural and thermodynamic properties of MgO crystal with quantum correction" Journal of Chemical Physics. 91. 489-494 (1989)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] S. Tsuneyuki, M. Tsukada, H. Aoki, and Y. Matsui: "First-principles interatomic potential of silica applied to molecular dynamics" Physical Review Letters. 61. 869-872 (1988)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] S. Tsuneyuki, Y. Matsui, H. Aoki, and M. Tsukada: "New pressure-induced structural transformations in silica obtained by computer simulation" Nature 339, 209-211 (1989).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] S. Tsuneyuki, H. Aoki, M. Tsukada, and Y. Matsui: "Molecular-dynamics study of the alpha to beta structural phase transition of quartz" Physical Review Letters 64, 776-779(1990).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] Y. Tsuchida and T. Yagi: "A new post-stishovite high-pressure polymorph of silica" Nature 340, 217-220(1989).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] K. T. Park, K. Terakura and Y. Matsui: "Theoretical evidence for a new ultra-high pressure phase of SiO_2" Nature 336, 670-672(1988).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] M. Matsui: "Molecular dynamics study of the structural and thermodynamic properties of MgO crystal with quantum correction" Journal of Chemical Physics 91, 489-494(1989).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1989 Final Research Report Summary
  • [Publications] S.Tsuneyuki,M.Tsukada,H.Aoki,and Y.Matsui: "First-principles interatomic potential of silica applied to molecular dynamics" Physical Review Letters. 61. 869-872 (1988)

    • Related Report
      1989 Annual Research Report
  • [Publications] S.Tsuneyuki,Y.Matsui,H.Aoki,and M.Tsukada: "New pressure-induced structural transformations in silica obtained by computer simulation" Nature. 339. 209-211 (1989)

    • Related Report
      1989 Annual Research Report
  • [Publications] S.Tsuneyuki,H.Aoki,M.Tsukada,and Y.Matsui: "Molecular-dynamics study of the α to β structural phase transition of quarts" Physical Review Letters. 64. 776-779 (1990)

    • Related Report
      1989 Annual Research Report
  • [Publications] Y.Tsuchida and T.Yagi: "A new post-stishovite high-pressure polymorph of silica" Nature. 340. 217-220 (1989)

    • Related Report
      1989 Annual Research Report
  • [Publications] K.T.Park,K.Terakura and Y.Matsui: "Theoretical evidence for a new ultra-high pressure phase of SiO_2" Nature. 336. 670-672 (1988)

    • Related Report
      1989 Annual Research Report
  • [Publications] M.Matsui: "Molecular dynamics study of the structural and thermodynamic properties of MgO crystal with quantum correction" Journal of Chemical Physics. 91. 489-494 (1989)

    • Related Report
      1989 Annual Research Report
  • [Publications] S.Tsuneyuki.: Phys.Rev.Lett.61. 869-872 (1988)

    • Related Report
      1988 Annual Research Report
  • [Publications] K.T.Park.: Nature. 336. 670-672 (1988)

    • Related Report
      1988 Annual Research Report
  • [Publications] 松井義人: 固体物理. 23. 888-899 (1988)

    • Related Report
      1988 Annual Research Report
  • [Publications] S.Tsuneyuki.: Nature. (1989)

    • Related Report
      1988 Annual Research Report
  • [Publications] M.Matsui.: J.Chem.Phys.(1989)

    • Related Report
      1988 Annual Research Report
  • [Publications] 塚田捷: 固体物理. 24. 259-267 (1989)

    • Related Report
      1988 Annual Research Report

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Published: 1988-04-01   Modified: 2016-04-21  

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