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2001 Fiscal Year Final Research Report Summary

Development of the simulation system for predicting structural and physical properties of minerals

Research Project

Project/Area Number 10554026
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section展開研究
Research Field Petrology/Mineralogy/Science of ore deposit
Research InstitutionHimeji Institute of Technology (2001)
Kyushu University (1998-2000)

Principal Investigator

MATSUI Masanori  Himeji Inst. Tech., Fac. Sci. Pro., 理学部, 教授 (90125097)

Co-Investigator(Kenkyū-buntansha) TSUNEYUKI Shinji  Tokyo Univ., Inst. Solid State Phys., Assoc. Prof., 物性研究所, 助教授 (90197749)
Project Period (FY) 1998 – 2001
Keywordscomputer simulation / interatomic interactions / high temperature / high pressure / molecular dynamics / lattice dynamics
Research Abstract

Three simulation methods, energy minimization, lattice dynamics, and molecular dynamics techniques, are often used to calculate structural and physical properties of minerals over wide temperature and pressure ranges. In this project, we prepared for general mineralogists to easily use the computer programs for the three methods. We further developed accurate interatomic potentials for use in computer simulation of Earth materials containing Na, Mg, Al, Si, K, Ca, and O ions by both empirical and non-empirical techniques.
In the empirical technique, the interionic potentials are taken to be the sum of pairwise additive Coulomb, van der Waals, and repulsive interactions, and many-body interactions in crystals. The breathing shell model is used to simulate the many-body forces, in which the repulsive radii of ions are allowed to deform isotropically under the effects of other ions in the crystal. Energy parameters were derived to accurately reproduce the observed structures, the measured thermal and elastic properties of rock-forming minerals including silicas, feldspars, pyroxenes and their polymorphs, olivines and their polymorphs, and some oxides.
In the non-empirical method, ab initio Hartree-Foxk self-consistent-field calculations were applied to model clusters composed of Mg, Si, and O ions, and effective interatomic potentials were obtained from the calculated potential energy surfaces of the model clusters. The first-principles path-integral molecular dynamics method is also used to simulate thermal properties.

  • Research Products

    (18 results)

All Other

All Publications (18 results)

  • [Publications] M.Matsui: "Computer simulation δ the Mg_2SiO_4 phases with application to the 410km seismic discontinuity"Phys. Earth Planet. Inter.. 116. 9-18 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] M.Matsui: "The MD simulation of the equation of state of MgO: Application as a pressure calibration standard at high temperature and high pressure"Amer. Mineral. 85. 312-316 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] M.Matsui: "Molecular dynamics simulation of MgSiO_3 perovskite and the 660km seismic discontinuity"Phys. Earth Planet. Inter.. 121. 77-84 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] M.Matsui: "Density and bulk sound velocity jumps acvoss the 660km seismic discontinuity"Phys. Earth Planet. Inter.. 125. 141-146 (2001)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] M.Matsui: "Comparison between the An and MgO pressure calibretion stendords at high tempereture"Geophys. Res. Lett.. (in press). (2002)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H.Kitamura: "Quantum distribution of protons in solid moleculer hydrogen at megaber pressure"Nature. 404. 259-262 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] M. Matsui: "Comparison between the Au and MgO pressure calibration standards at high temperature"Geophys. Res. Lett. (in press). (2002)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] M. Matsui: "Density and bulk sound velocity jumps across the 660 km seismic discontinuity"Phys. Earth Planet. Inter. 125. 141-146 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H. Kitamura: "Quantum distribution of protons in solid molecular hydrogen at megabar pressure"Nature. 404. 259-262 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] M. Matsui: "The MD simulation of the equation of state of MgO : Application as a pressure calibration standard at high temperature and high pressure"American Mineral. 85. 312-316 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] M. Matsui: "Molecular dynamics simulation of MgSiO_3 perovskite and the 660-km seismic discontinuity"Phys. Earth Planet. Inter.. 121. 77-84 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T. Tsuchiya: "Molecular dynamics study of pressure-induced transformation of quartz-type GeO_2"Phys. Chem. Minerals. 27. 149-155 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K. Kihara: "Molecular dynamics study of structural changes in berlinite"Phys. Chem. Minerals. 26. 601-614 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] M. Matsui: "Computer simulation of the Mg_2SiO_4 phases with application to the 410 km seismic discontinuity"Phys. Earth Planet. Inter.. 116. 9-18 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] M. Matsui: "Breathing shell model in molecular dynamics simulation: Application to MgO and CaO"J. Chem. Phys.. 108. 3304-3309 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] C. Takata: "Computational modelling on the stability of new high-pressure phases of MgAl_2O_4 and Al2SiO_5"Mineral. Journal. 20. 171-178 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T. Miyake: "Quantum distributions of muonium and hydrogen in crystalline silicon"Phys. Rev. Lett. 81. 1873-1876 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H. Kitamura: "Quantum distribution of protons in solid molecular hydrogen at megabar pressures"Nature. 404. 259-262 (2000)

    • Description
      「研究成果報告書概要(欧文)」より

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Published: 2003-09-17  

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