| Project/Area Number |
12440085
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
固体物性Ⅰ(光物性・半導体・誘電体)
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| Research Institution | NIIGATA UNIVERSITY |
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Principal Investigator |
KOBAYASHI Michisuke NIIGATA UNIVERSITY Faculty of Science, Professor, 理学部, 教授 (20018881)
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| Co-Investigator(Kenkyū-buntansha) |
TSURUTA Kenji Okayama University, Faculty of Engineering, Associate Professor, 工学部, 助教授 (00304329)
KUSAKABE Koichi Graduate School of Science and Technology, Associate Professor, 大学院・自然科学研究科, 助教授 (10262164)
IYETOMI Hiroshi Faculty of Science, Professor, 理学部, 教授 (20168090)
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| Project Period (FY) |
2000 – 2002
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| Project Status |
Completed (Fiscal Year 2002)
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| Budget Amount *help |
¥8,400,000 (Direct Cost: ¥8,400,000)
Fiscal Year 2002: ¥1,600,000 (Direct Cost: ¥1,600,000)
Fiscal Year 2001: ¥1,300,000 (Direct Cost: ¥1,300,000)
Fiscal Year 2000: ¥5,500,000 (Direct Cost: ¥5,500,000)
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| Keywords | layered superionic conductor / p-d hybridization / origin of superionicity / Coulomb compound / nano-particle / tight-binding MD / diamond grain boundary / hydrogen diffusion in silicon / 粒子相関 / 高密度星 / 非線形化 / 濃度依存性 / 電荷秩序 / 相転移 / モンテカルロシミュレーション / 炭化珪素 / ナノ構造体 / 超イオン導電体 / クラスター化 / セラミックナノ結晶 / 並列分子動力学法 / 大規模シミュレーション / タイトバインディング分子動力学法 |
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| Research Abstract |
【0!□】First the connection and the operation check of parallel computers system have been arranged with the help of Dr. H. Kikuchi (LSU, USA), Prof. A. Nakano (foreign collaborator, SCU, USA).
【1!□】 (1) The tight-band electronic band calculations and DV-Xα cluster method of β-Ag3SX (X=I, Br) have been carried out to study the p-d hybridization and the superionicity. (2) A computer simulation by a molecular dynamics method at constant volume has been performed to a model material which is composed of accumulating two different fluorite conductors : ・・・CaF_2-BaF_2-CaF_2-BaF_2・・・. It has been obtained that the diffusion coefficient and ionic conductivity of F ions in the layered fluorite conductors increases with decreasing periods.
【2!□】 (1) The sintering process for nano-particles of TiO_2 have been carried out by MD simulation. Internal structure and space-charge distribution have been studied in the nano-phase. (2) Dynamical properties of a binary Coulomb compound have been also investigated.
【3!□】 Using the tight binding molecular dynamics (TBMD) which has been developed by authors, the following things have been studied : (1) Structure of grain boundary in diamond crystal and its effect due to hydrogen addition. (2) The study of diffusion path of hydrogens in both Si and amorphous Si.
【4!□】 By performing the project, many important results have been obtained. Those resuts have been published on joumals and presented in conferences. Studies are further developing. Exciting progress in our project will be expected.
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