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Development of Multi-Physics Quantum Chemical Molecular Dynamics Method for the Theoretical Design of Plasma Display

Research Project

Project/Area Number 18350094
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Functional materials/Devices
Research InstitutionTohoku University

Principal Investigator

KUBO Momoji  Tohoku University, 大学院・工学研究科, 教授 (90241538)

Co-Investigator(Kenkyū-buntansha) KAJIYAMA Hiroshi  広島大学, 大学院・先端物質科学研究科, 客員教授 (80422434)
遠藤 明  東北大学, 大学院・工学研究科, 准教授 (90344704)
古山 通久  東北大学, 大学院・工学研究科, 助教 (60372306)
坪井 秀行  東北大学, 大学院・工学研究科, 准教授 (20375182)
篠田 傳  広島大学, 大学院・先端物質科学研究科, 客員教授 (70422433)
Co-Investigator(Renkei-kenkyūsha) ENDOU Akira  東北大学, 大学院・工学研究科, 准教授 (90344704)
KOYAMA Michihisa  九州大学, 稲盛フロンティア研究センター, 特任教授 (60372306)
TSUBOI Hideyuki  東北大学, 大学院・工学研究科, 准教授 (20375182)
SHINODA Tsutae  広島大学, 大学院・先端物質科学研究科, 客員教授 (70422433)
Project Period (FY) 2006 – 2008
Project Status Completed (Fiscal Year 2008)
Budget Amount *help
¥14,470,000 (Direct Cost: ¥12,400,000、Indirect Cost: ¥2,070,000)
Fiscal Year 2008: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
Fiscal Year 2007: ¥6,370,000 (Direct Cost: ¥4,900,000、Indirect Cost: ¥1,470,000)
Fiscal Year 2006: ¥5,500,000 (Direct Cost: ¥5,500,000)
Keywordsプラズマディスプレイ / 量子分子動力学法 / マルチフィジックス / 構造破壊 / 2次電子放出 / 結晶成長 / プラズマ場 / MgO保護膜 / 破壊現象ダイナミクス / 高耐久性 / 2次電子放出能
Research Abstract

研究代表者らが開発済みのSCF-Tight-Binding量子分子動力学法に基づき、MgO保護膜の破壊現象、2次電子放出能、結晶成長プロセスを解明可能な量子分子動力学シミュレータを開発した。さらに、開発シミュレータを活用し、高耐久性、高2次電子放出能を有するMgO保護膜の理論設計に成功した。また実験的には、大気暴露することなく2次電子放出能の測定が可能な2次電子測定装置を開発した。最終的には、計算科学と実験の共同により、高耐久性、高2次電子放出能を有するMgO保護膜の提言と開発に成功した。

Report

(4 results)
  • 2008 Annual Research Report   Final Research Report ( PDF )
  • 2007 Annual Research Report
  • 2006 Annual Research Report
  • Research Products

    (31 results)

All 2009 2008 2007 2006 Other

All Journal Article (16 results) (of which Peer Reviewed: 10 results) Presentation (8 results) Book (5 results) Remarks (2 results)

  • [Journal Article] A Theoretical Study of Initial Deposition Processes of Mg on MgO : A Novel Quantum Chemical Molecular Dynamics Approach2009

    • Author(s)
      A. Endou, H. Onuma, H. Kikuchi, I. Yamashita, K. Serizawa, K. Inaba, R. Sato, M. Koyama, H. Tsuboi, N. Hatakeyama, H. Takaba, C. A. Del Carpio, M. Kubo, H. Kajiyama,and A. Miyamoto
    • Journal Title

      Jpn.J.Appl.Phys. 48,04C126

    • NAID

      210000066637

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] Novel Method Based on Quantum Chemistry for Calculation of Ion Induced Secondary Electron Emission Coefficient of MgO Surfaces2009

    • Author(s)
      K. Serizawa, H. Onuma, H. Kikuchi, M. Kitagaki, I. Yamashita, A. Suzuki, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, C.A. Del Carpio, M. Kubo, H. Kajiyama,and A. Miyamoto
    • Journal Title

      Jpn.J.Appl.Phys. 48,04C145

    • NAID

      210000066656

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] Development of Simulators on Precise Characterization for PDP Materials2008

    • Author(s)
      A. Endou, et.al.
    • Journal Title

      Proc. 15^<th> Intern. Display Workshops

      Pages: 1903-1906

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A Computational Study on Protecting Layer of PDP : Secondary Electron Emission Property and Surface Structure2008

    • Author(s)
      K. Serizawa, et.al.
    • Journal Title

      Proc. 15^<th> Intern. Display Workshops

      Pages: 1861-1869

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Excitation Energy Transfer by Vacuum Ultra Violet Excitation in Eu-Doped BaMgAl_<10>O_<17> and NaAl_<11>O_<17>: A Theoretical Study2008

    • Author(s)
      H. Onuma, et.al.
    • Journal Title

      Proc. 15^<th> Intern. Display Workshops

      Pages: 823-826

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Large-Scale Electronic Structure Calculation on Blue Phosphor BaMgAl_<10>O_<17> : Eu^<2+> Using Tight-Binding Quantum Chemistry Method Implemented for Rare-Earth Elements2007

    • Author(s)
      H. Onuma, H. Tsuboi, M. Koyama, A. Endou, H. Takaba, M. Kubo, C.A. Del Carpio, P. Selvam,and A. Miyamoto
    • Journal Title

      Jpn.J.Appl.Phys. 46

      Pages: 2534-2541

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] Electronic Structure and Electrical Conductivity of MgO Protecting Layer in Plasma-Display Panels : A Tight-Binding Quantum Chemical Study2007

    • Author(s)
      A. Miyamoto, H. Kikuchi, H. Onuma, H. Tsuboi, M. Koyama, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo,and C.A. Del Carpio
    • Journal Title

      J.Soc.Inf.Display 15

      Pages: 307-313

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] Effect of Surface Contamination on Destruction and Recrystallization Dynamics of MgO Protecting Layer in Plasma Display Panel by Molecular Dynamics Simulation Method2007

    • Author(s)
      M. Kubo, et. al.
    • Journal Title

      Proc. 14th Intern. Display Workshops

      Pages: 787-790

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Development of Electron Emission Simulator for Protecting Layer's Surface of Plasma Display Panel2007

    • Author(s)
      H. Tsuboi, et. al.
    • Journal Title

      Proc. 14th Intern. Display Workshops

      Pages: 169-172

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Development of Large-Scale Quantum Chemical Molecular Dynamics Simulator and Its Application to PDP Materials2007

    • Author(s)
      A. Endou, et. al.
    • Journal Title

      Proc. 14th Intern. Display Workshops

      Pages: 177-180

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum Chemical Molecular Dynamics and Kinetic Monte Carlo Approach to the Design of MgO Protecting Layer in Plasma Display Panel2006

    • Author(s)
      M.Kubo, et al.
    • Journal Title

      Proc. 6th Intern. Meeting Inform. Display / 5th Intern. Display Manufact. Conf.

      Pages: 371-374

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Theoretical Study of PDP Materials2006

    • Author(s)
      A.Miyamoto, et al.
    • Journal Title

      Proc. 6th Intern. Meeting Inform. Display / 5th Intern. Display Manufact. Conf.

      Pages: 121-124

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Destruction and Recrystallization Dynamics of MgO Protecting Layer in Plasma Display Panel by Molecular Dynamics and Quantum Chemical Molecular Dynamics Methods2006

    • Author(s)
      M.Kubo, et al.
    • Journal Title

      Proc. 13th Intern. Display Workshops

      Pages: 337-340

    • Related Report
      2006 Annual Research Report
  • [Journal Article] A Theoretical Analysis of Mid-Gap States of MgO Protecting Layer in PDP2006

    • Author(s)
      A.Endou, et al.
    • Journal Title

      Proc. 13th Intern. Display Workshops

      Pages: 341-344

    • Related Report
      2006 Annual Research Report
  • [Journal Article] A Molecular Dynamics Study on Eu Doped BaMgA1_<10>O_<17> : Influence of Defects, Humidity, and Surface on Geometrical Structure2006

    • Author(s)
      H.Onuma, et al.
    • Journal Title

      Proc. 13th Intern. Display Workshops

      Pages: 1231-1234

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Large-Scale Electronic Structure Calculation of Eu Doped BaMgAl_<10>O_<17> : Effects of Defects on Its Luminescence Properties2006

    • Author(s)
      H.Oriuma, et al.
    • Journal Title

      Proc. 13th Intern. Display Workshops

      Pages: 373-376

    • Related Report
      2006 Annual Research Report
  • [Presentation] Molecular Dynamics and Quantum Chemical Molecular Dynamics Simulations for the Design of MgO Protecting Layer in Plasma Display Panel2008

    • Author(s)
      M. Kubo
    • Organizer
      International Meeting on Information Display / International Display Manufacturing Conference / ASIA Display 2008
    • Place of Presentation
      I lsan, Korea
    • Year and Date
      2008-10-16
    • Related Report
      2008 Annual Research Report
  • [Presentation] Role of High γ Protective Layer in Luminous Efficacy in PDPs2008

    • Author(s)
      Hiroshi Kajiyama
    • Organizer
      The 28th International Display Research Conference
    • Place of Presentation
      Florida,USA(招待講演)
    • Related Report
      2008 Final Research Report
  • [Presentation] PDP Researches at Hiroshima University2008

    • Author(s)
      Hiroshi Kajiyama
    • Organizer
      The 8th International Meeting on Information Display, International Display Manufacturing Conference, and Asia Display
    • Place of Presentation
      Ilsan,Korea(招待講演)
    • Related Report
      2008 Final Research Report
  • [Presentation] Molecular Dynamics and Quantum Chemical Molecular Dynamics Simulations for the Design of MgO Protecting Layer in Plasma Display Panel2008

    • Author(s)
      Momoji Kubo
    • Organizer
      The 8th International Meeting on Information Display, International Display Manufacturing Conference, and Asia Display
    • Place of Presentation
      Ilsan,Korea(招待講演)
    • Related Report
      2008 Final Research Report
  • [Presentation] プラズマディスプレイ用MgO保護膜のためのマルチスケールシミュレータの開発2007

    • Author(s)
      久保百司
    • Organizer
      第68回応用物理学会学術講演会
    • Place of Presentation
      北海道工業大学
    • Year and Date
      2007-09-05
    • Related Report
      2007 Annual Research Report
  • [Presentation] 材料物性シミュレーション2006

    • Author(s)
      久保百司
    • Organizer
      第3回次世代ディスプレイシンポジウム(東京大学生産技術研究所)
    • Place of Presentation
      東京(招待講演)
    • Year and Date
      2006-11-08
    • Related Report
      2008 Final Research Report
  • [Presentation] PDP用MgO保護膜における劣化メカニズムの解析および耐久性・二次電子放出能向上2006

    • Author(s)
      久保百司
    • Organizer
      技術情報協会講習会
    • Place of Presentation
      北トピア、東京(招待講演)
    • Year and Date
      2006-10-24
    • Related Report
      2008 Final Research Report
  • [Presentation] Quantum Chemical Molecular Dynamics and Kinetic Monte Carlo Approach to the Design of MgO Protecting Layer in Plasma Display Panel2006

    • Author(s)
      Momoji Kubo
    • Organizer
      The 6th International Meeting on Information Display and the 5th International Display Manufacturing Conference
    • Place of Presentation
      Daegu,Korea(招待講演)
    • Related Report
      2008 Final Research Report
  • [Book] 9章PDP用保護膜、蛍光体に関するシミュレーション、ラボレベル : 研究初期で必要となる発光素子・発光デバイス開発のための基礎技術・装置・測定、評価法2008

    • Author(s)
      遠藤明, 芹澤和実, 大沼宏彰, 菊地宏美, 鈴木愛, 古山通久, 坪井秀行, 畠山望, 高羽洋充, Carlos A. Del Carpio, 久保百司, 梶山博司, 篠田傅, 宮本明
    • Publisher
      情報機構
    • Related Report
      2008 Final Research Report
  • [Book] 量子論に基づくMgO保護膜の電子放出特性・二次電子放出係数の予測シミュレータの開発2008

    • Author(s)
      遠藤明, 芹澤和実, 大沼宏彰, 坪井秀行, 古山通久, 高羽洋充, 久保百司, 梶山博司, 篠田傅, 宮本明
    • Publisher
      月刊ディスプレイ
    • Related Report
      2008 Final Research Report
  • [Book] ラボレベル : 研究初期で必要となる発光素子・発光デバイス開発のための基礎技術・装置・測定、評価法2008

    • Author(s)
      遠藤明ら
    • Publisher
      情報機構
    • Related Report
      2008 Annual Research Report
  • [Book] 2.2節PDP材料に関するシミュレーション、プラズマディスプレイ材料技術の最前線2007

    • Author(s)
      遠藤明, 大沼宏彰, 菊地宏美, 坪井秀行, 古山通久, 畠山望, 高羽洋充, 久保百司, Carlos Del Carpio, 梶山博司, 篠田傅, 宮本明
    • Publisher
      シーエムシー出版
    • Related Report
      2008 Final Research Report
  • [Book] プラズマディスプレイ材料技術の最前線2007

    • Author(s)
      遠藤 明
    • Publisher
      シーエムシー出版
    • Related Report
      2007 Annual Research Report
  • [Remarks]

    • URL

      http://www.kubo.rift.mech.tohoku.ac.jp

    • Related Report
      2008 Final Research Report
  • [Remarks]

    • URL

      http://www.kubo.rift.mech.tohoku.ac.jp/theme.html

    • Related Report
      2008 Annual Research Report

URL: 

Published: 2006-04-01   Modified: 2016-04-21  

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