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

• Project/Area Number: 18350094
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Functional materials/Devices
• Research Institution: Tohoku 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: ¥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。

Research Products

• [Journal Article] A Theoretical Study of Initial Deposition Processes of Mg on MgO : A Novel Quantum Chemical Molecular Dynamics Approach (2009)
  • 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
  • Peer Reviewed
• [Journal Article] Novel Method Based on Quantum Chemistry for Calculation of Ion Induced Secondary Electron Emission Coefficient of MgO Surfaces (2009)
  • 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
  • Peer Reviewed
• [Journal Article] Development of Simulators on Precise Characterization for PDP Materials (2008)
  • Author(s): A. Endou, et.al.
  • Journal Title: Proc. 15^<th> Intern. Display Workshops Pages: 1903-1906
  • Peer Reviewed
• [Journal Article] A Computational Study on Protecting Layer of PDP : Secondary Electron Emission Property and Surface Structure (2008)
  • Author(s): K. Serizawa, et.al.
  • Journal Title: Proc. 15^<th> Intern. Display Workshops Pages: 1861-1869
  • 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 Study (2008)
  • Author(s): H. Onuma, et.al.
  • Journal Title: Proc. 15^<th> Intern. Display Workshops Pages: 823-826
  • 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 Elements (2007)
  • 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
  • Peer Reviewed
• [Journal Article] Electronic Structure and Electrical Conductivity of MgO Protecting Layer in Plasma-Display Panels : A Tight-Binding Quantum Chemical Study (2007)
  • 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
  • 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 Method (2007)
  • Author(s): M. Kubo, et. al.
  • Journal Title: Proc. 14th Intern. Display Workshops Pages: 787-790
  • Peer Reviewed
• [Journal Article] Development of Electron Emission Simulator for Protecting Layer's Surface of Plasma Display Panel (2007)
  • Author(s): H. Tsuboi, et. al.
  • Journal Title: Proc. 14th Intern. Display Workshops Pages: 169-172
  • Peer Reviewed
• [Journal Article] Development of Large-Scale Quantum Chemical Molecular Dynamics Simulator and Its Application to PDP Materials (2007)
  • Author(s): A. Endou, et. al.
  • Journal Title: Proc. 14th Intern. Display Workshops Pages: 177-180
  • Peer Reviewed
• [Journal Article] Quantum Chemical Molecular Dynamics and Kinetic Monte Carlo Approach to the Design of MgO Protecting Layer in Plasma Display Panel (2006)
  • Author(s): M.Kubo, et al.
  • Journal Title: Proc. 6th Intern. Meeting Inform. Display / 5th Intern. Display Manufact. Conf. Pages: 371-374
• [Journal Article] Theoretical Study of PDP Materials (2006)
  • Author(s): A.Miyamoto, et al.
  • Journal Title: Proc. 6th Intern. Meeting Inform. Display / 5th Intern. Display Manufact. Conf. Pages: 121-124
• [Journal Article] Destruction and Recrystallization Dynamics of MgO Protecting Layer in Plasma Display Panel by Molecular Dynamics and Quantum Chemical Molecular Dynamics Methods (2006)
  • Author(s): M.Kubo, et al.
  • Journal Title: Proc. 13th Intern. Display Workshops Pages: 337-340
• [Journal Article] A Theoretical Analysis of Mid-Gap States of MgO Protecting Layer in PDP (2006)
  • Author(s): A.Endou, et al.
  • Journal Title: Proc. 13th Intern. Display Workshops Pages: 341-344
• [Journal Article] A Molecular Dynamics Study on Eu Doped BaMgA1_<10>O_<17> : Influence of Defects, Humidity, and Surface on Geometrical Structure (2006)
  • Author(s): H.Onuma, et al.
  • Journal Title: Proc. 13th Intern. Display Workshops Pages: 1231-1234
• [Journal Article] Large-Scale Electronic Structure Calculation of Eu Doped BaMgAl_<10>O_<17> : Effects of Defects on Its Luminescence Properties (2006)
  • Author(s): H.Oriuma, et al.
  • Journal Title: Proc. 13th Intern. Display Workshops Pages: 373-376
• [Presentation] Molecular Dynamics and Quantum Chemical Molecular Dynamics Simulations for the Design of MgO Protecting Layer in Plasma Display Panel (2008)
  • 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
• [Presentation] Role of High γ Protective Layer in Luminous Efficacy in PDPs (2008)
  • Author(s): Hiroshi Kajiyama
  • Organizer: The 28th International Display Research Conference
  • Place of Presentation: Florida,USA(招待講演)
• [Presentation] PDP Researches at Hiroshima University (2008)
  • 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)
• [Presentation] Molecular Dynamics and Quantum Chemical Molecular Dynamics Simulations for the Design of MgO Protecting Layer in Plasma Display Panel (2008)
  • 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)
• [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
• [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
• [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
• [Presentation] Quantum Chemical Molecular Dynamics and Kinetic Monte Carlo Approach to the Design of MgO Protecting Layer in Plasma Display Panel (2006)
  • 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)
• [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
• [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
• [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
• [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
• [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
• [Remarks]
  • URL: http://www.kubo.rift.mech.tohoku.ac.jp
• [Remarks]
  • URL: http://www.kubo.rift.mech.tohoku.ac.jp/theme.html