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Application of the First-Principles Molecular Dynamics Method to the Study of Condensed Matter Physics under High Pressure

Research Project

Project/Area Number 08454105
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field 物性一般(含基礎論)
Research InstitutionThe University of Tokyo

Principal Investigator

TSUNEYUKI Shinji  The University of Tokyo, Institute for Solid State Physics, Associate Professor, 物性研究所, 助教授 (90197749)

Co-Investigator(Kenkyū-buntansha) KUSAKABE Koichi  The University of Tokyo, Institute for Solid State Physics, Research Associate, 物性研究所, 助手 (10262164)
OGITSU Tadashi  The University of Tokyo, Institute for Solid State Physics, Research Associate, 物性研究所, 助手 (20262165)
Project Period (FY) 1996 – 1997
Project Status Completed (Fiscal Year 1997)
Budget Amount *help
¥7,500,000 (Direct Cost: ¥7,500,000)
Fiscal Year 1997: ¥1,300,000 (Direct Cost: ¥1,300,000)
Fiscal Year 1996: ¥6,200,000 (Direct Cost: ¥6,200,000)
KeywordsFirst-Principles Moleculara Dynamics Method / High Pressure / Diamond / BCN Copmound / C60 Polymer / Fullerene / Silicide / SnI_4 / ヘテロダイヤモンド / C_<60>ポリマー / SnI4 / グラファイト / 構造相転移 / 層状物質
Research Abstract

High-pressure experiment has playd important role not only in fundamental research of condensed matter physics and geophysics but also in applications for synthesizing metastable crystals inaccessible at ambient pressure. In-situ obsesrvation of a small amount of specimen at ultra high pressure is, however, very difficult in general, so that theoretical suppport by computer simulations is getting morre and more important. This work aim at establishing the method of predicting crystal structures and electronic properties of materials under high pressure independently of experiments by introducing the constant pressure scheme into the traditional formalism of the First-Principles Molecular Dynamics (FPMD) method.
We developed a parallelized computer code of the FPMD method with the conjugate-gradient technique for optimizing electronic structure. We also devised a new method of searching for the transition state of structural transformataion or chemical reaction processes. This computer code has been used for investigation of the following problems :
(1) Comparison of the activation energies for graphite-to-c-diamond and graphite-to-h-diamond structural transformations
(2) Material design of BCN heterodaimond, that is, prediction of the probable structures and their properties, and also proposal of synthesis paths
(3) Structural optimization and large-scale band calculation of alkali-doped C60-polymers
(4) Pressure dependence of the stability of polymorphs of CaSi_2
(5) Search for probable structures of the high-pressurer atomic phase of SnI_4

Report

(3 results)
  • 1997 Annual Research Report   Final Research Report Summary
  • 1996 Annual Research Report
  • Research Products

    (25 results)

All Other

All Publications (25 results)

  • [Publications] Koichi, Kusakabe: "'Ab Initio Study of Pressure-Induced Restructuring of Nano-Scale Networks made from Carbon and Silicon'" Transaction of Materials Research Society of Japan. 20. 434-437 (1996)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] Y.Tateyama: "'Constant-Pressure first-priciples studies on the transition states of the graphite-diamond transformation'" Phys.Rev.B54. 14994-15001 (1996)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] Y.Tateyama: "'Proposed Synthesis Path for Hetero-Diamond BC_2N'" Phys.Rev.B55. 10161R-10164R (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] S.Tsuneyuki: "'Possible Synthesis of Heavily Doped Diamond from Li Intercalated Graphite'" in Advances in High Pressure Research in Condensed Matter(NISCOM,New Delhi,India,1997). 104-108 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] Y.Tateyama: "'First-Principles Studies on the Transformations of Graphite to Diamond'" Properties of the Earth and Planetary Materials(American Geophysical Union). in press.

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] Y.Tateyama: "'First-Principles Study on High-Pressure Synthesis of Hetero-DiamondBC2N'" Proc.of Int Conf.on High Pressure Science and Technology(1997,Kyoto). in press.

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] K.Kusakabe: "'Can Corrugated Si-Planes of CaSi_2Flatten under High Pressure?'" Proc.of Int Conf.on High Pressure Science and Technology(1997,Kyoto). in press.

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] Y.Tateyama: "'Electronic States of BC_2N Heterodiamond(111)Superlattices'" Proc.of Int.Conf.on Silicon Carbide,III-nitrides and Related Materials-1997(1997,Stockholm,Sweden). in press.

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] Koichi Kusakabe et al.: "Ab Initio Study of pressure-Induced Restructuring of Nano-Scale Networks made from Carbon and Silicon" Transaction of the Materials Research Society of Japan. 20. 434-437 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] T.Tateyama, T.Ogitsu, K.Kusakabe and S.Tsuneyuki: "Constant-pressure first-priciples studies on the transition states of the graphite-diamond transformation" Phys.Rev.B54. 14994-15001 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] Y.tateyama, T.Ogitsu, K.Kusakabe and S.Tsuneyuki: "Proposed Synthesis Path for Hetero-Diamond BC2N" Phys.Rev.B55. 10161R-10164R (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] S.Tsuneyuki, T.Ogitsu, Y.Tateyama, K.Kusakabe and A.Kikuchi: "Possible Synthesis of Heavily Doped Diamond from Li Intercalated Graphite" in Advances in High Pressure Research in Condensed Matter (NISCOM,New Delhi, India, 1997). 104-108 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] Y.Tateyama, T.Ogitsu, K.Kusakabe and S.Tsuneyuki: "First-Principles Studies on the Transformations of Graphite to Diamond" AGU's Geophysical Monograph series--High Pressure Temperature Research : Properties of the Earth and Planetary Materials (American Geophysical Union). (in press.).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] Y.Tateyama, T.Ogitsu, K.Kusakabe and S.Tsuneyuki: "First-Principles Study on High-Pressure Synthesis of Hetero-Diamond BC2N" Proc.of Int.Conf.on High Pressure Science and Technology (Joint Conference : AIRAPT-16 & HPCJ-38)(Aug.25-29,1997, Kyoto). in press.

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] K.Kusakabe, Y.Tateyama, T.Ogitsu and S.Tsuneyuki: "Can Corrugated Si-Planes of CaSi2 Flatten under High Pressure?" Proc.of Int.Conf.on High Pressure Science and Technology (Joint Conference : AIRAPT-16 & HPCJ-38)(Aug.25-29,1997, Kyoto). (in press.).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] Y.Tateyama, K.Kusakabe, T.Ogitsu and S.Tsuneyuki: "'Electronic States of BC2N Heterodiamond (111) Superlattices'" Proc.of Int.Conf.on Silicon Carbide, III-nitrides and Related Materials-1997 (Aug.31-Sep.5,1997, Stockholm, Sweden). (in press.).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] Y.Tateyama: ""Electronic States of BC_2N Heterodiamond(111)Superlattices"" Proceedings of International Conference on Silicon Carbide, III-nitrides and Related Materials-1997,. (in press.). 1

    • Related Report
      1997 Annual Research Report
  • [Publications] S.Tsuneyuki: ""Possible Synthesis of Heavily Doped Diamond from Li Intercalated Graphite"" Advances in High Pressure Research in Condensed Matter. 104-108 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] Koich Kusakabe: ""Can Corrugated Si-Planes of CaSi_2 Flatten under High Pressure?"" The Review of High Pressure Science and Technology,. (in press.).

    • Related Report
      1997 Annual Research Report
  • [Publications] Y.Tateyama: ""First-Principles Study on High-Pressure Synthesis of Hetero-Diamond BC_2N"" The Review of High Pressure Science and Technology,. (in press.).

    • Related Report
      1997 Annual Research Report
  • [Publications] Y.Tateyama: ""Proposed synthesis path for heterodiamond BC_2N"" Physical Review. B55. R10161-R10164 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] Y.Tateyama: "First-Principles Studies on the Transformations fo Graphite to Diamond" Proc.of the US-Japan Seminaron High-Pressure and Temperature Research(Hawaii,1996). (in press).

    • Related Report
      1996 Annual Research Report
  • [Publications] K.Kusakabe: "Ab Initio Study of Pressure-Induced Restructuring of Nano-Scale Networks Made from Carbon or Silicon" Proc.of the MRS-Japan,(Tokyo 1996). (in press).

    • Related Report
      1996 Annual Research Report
  • [Publications] Y.Tateyama: "Constant-Pressure First-Principles Studies on the Transition States of the Graphite-Diamond Transformation" Phys.Rev.B. 54. 14994-15001 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] S.Tsuneyuki: "Possible Synthesis of Heavily Doped Diamond from Li Intercalated Graphite" Proc of the Int.Conf.on the Condensed Matter under High Pressure(Bombay,1996). (in press).

    • Related Report
      1996 Annual Research Report

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Published: 1996-04-01   Modified: 2016-04-21  

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