Slow dynamics modeling of nano-scaled materials deformation

• Project/Area Number: 22656030
• Research Category: Grant-in-Aid for Challenging Exploratory Research
• Allocation Type: Single-year Grants
• Research Field: Materials/Mechanics of materials
• Research Institution: Osaka University
• Principal Investigator: OGATA Shigenobu 大阪大学, 基礎工学研究科, 教授 (20273584)
• Co-Investigator(Kenkyū-buntansha): KIMIZUKA Hajime 大阪大学, 基礎工学研究科, 准教授 (60467511)
• Project Period (FY): 2010 – 2012
• Project Status: Completed (Fiscal Year 2012)
• Budget Amount: ¥3,610,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥510,000); Fiscal Year 2012: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000); Fiscal Year 2011: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000); Fiscal Year 2010: ¥1,400,000 (Direct Cost: ¥1,400,000)
• Keywords: スローダイナミクス / 時間スケール粗視化 / 分子動力学法 / 自由エネルギー / 炭素 / 鉄 / 拡散 / 材料変形 / マルチレプリカ法 / 並列計算 / 時間スケール疎視化

Research Abstract

We developed modeling methods for nanoscale slow dynamics in materials and confirmed its availability by applying them to actual slow dynamics problems. We achieved the following six objectives.
(1) Development of accelerated moleculardynamics modeling theory
(2) Development of multi-replica molecular dynamics simulation code
(3) Development of improved accelerated molecular dynamics method (adaptive boost method)
(4) Understanding of deformation mechanism of nanocrystalline metals
(5) Understanding of relation between local atomic structure and local mechanical properties in metallic glass systems
(6) Modeling of dislocation -solute atom coupling dynamics.

Research Products

• [Journal Article] Conjugate channeling effect in dislocation core diffusion: carbon transport in dislocated BCC iron (2013)
  • Author(s): A.Ishii, J. Li and S.Ogata
  • Journal Title: PLoSONE Volume: Vol . 8
• [Journal Article] Conjugate channeling effect in dislocation core diffusion: carbon transport in dislocated BCC iron (2013)
  • Author(s): Akio Ishii
  • Journal Title: PLoSONE Volume: 未定
  • Peer Reviewed
• [Journal Article] Grain Size Dependence of Creep in Nanocrystalline Copper by Molecular Dynamics (2012)
  • Author(s): Y. J. Wang, A. Ishii and S.Ogata
  • Journal Title: Materials Transactions Volume: Vol .53 Pages: 156-160
  • NAID: 10030258465
• [Journal Article] Multi-replica molecular dynamics modeling (2012)
  • Author(s): A. Ishii, H. Kimizuka and S.Ogata
  • Journal Title: Computational Materials Science Volume: Vol . 54 Pages: 240-248
• [Journal Article] Adaptive boost molecular dynamics simulation of carbon diffusion in iron (2012)
  • Author(s): A. Ishii, S.Ogata, H.Kimizuka and J.Li
  • Journal Title: Physical Review B Volume: Vol. 85
• [Journal Article] Multi-replica molecular dynamics modeling (2012)
  • Author(s): A.Ishii, H.Kimizuka, S.Ogata
  • Journal Title: Computational Materials Science Volume: 54 Pages: 240-248
  • DOI: 10.1016/j.commatsci.2011.10.013
  • Peer Reviewed
• [Journal Article] Adaptive boost molecular dynamics simulation of carbon diffusion in iron (2012)
  • Author(s): A.Ishii, S.Ogata, H.Kimizuka, J.Li
  • Journal Title: Physical Review B Volume: 85 Issue: 6
  • DOI: 10.1103/physrevb.85.064303
  • Peer Reviewed
• [Journal Article] Grain Size Dependence of Creep in Nanocrystalline Copper by Molecular Dynamics (2012)
  • Author(s): Y.J.Wang, A.Ishii, S.Ogata
  • Journal Title: MATERIALS TRANSACTIONS Volume: 53 Issue: 1 Pages: 156-160
  • DOI: 10.2320/matertrans.MD201122
  • NAID: 130004454833
  • ISSN: 1345-9678, 1347-5320
  • Peer Reviewed
• [Journal Article] 分子動力学法によるFCC材料の局所せん断変形に対する安定性の評価、材料 (2011)
  • Author(s): 牛田裕己、尾方成信、君塚肇
  • Journal Title: 日本金属学会誌Vol . 60 Volume: Vol . 60 Pages: 71-78
  • Peer Reviewed
• [Journal Article] Transition of creep mechanism in nanocrystalline metals (2011)
  • Author(s): Y. J. Wang, A. Ishii and S.Ogata
  • Journal Title: Physical Review B Volume: Vol. 84
• [Journal Article] Transition of creep mechanism in nanocrystalline metals (2011)
  • Author(s): Y.J.Wang, A.Ishii, S.Ogata
  • Journal Title: Physical Review B Volume: 84 Issue: 22
  • DOI: 10.1103/physrevb.84.224102
  • Peer Reviewed
• [Journal Article] 分子動力学法によるFCC材料の局所せん断変形に対する安定性の評価 (2011)
  • Author(s): 牛田裕己, 尾方成信, 君塚肇
  • Journal Title: 材料 Volume: 60 Pages: 71-78
  • Peer Reviewed
• [Presentation] 格子欠陥における原子拡散と材料変形のモデリング (2013)
  • Author(s): 尾方成信
  • Organizer: 日本物理学会春期大会(招待講演)
  • Place of Presentation: 広島大学
  • Year and Date: 2013-03-26
• [Presentation] 格子欠陥における原子拡散と材料変形のモデリング (2013)
  • Author(s): 尾方成信
  • Organizer: 日本物理学会春季大会
  • Place of Presentation: 広島大学
  • Invited
• [Presentation] Atomistic modeling of diffusion dynamics (2012)
  • Author(s): S.Ogata
  • Organizer: Nuclear Materials Conference (NuMat2012)
  • Place of Presentation: 大阪国際交流センター
  • Year and Date: 2012-10-21
• [Presentation] Atomistic modeling of diffusion dynamics in metals (2012)
  • Author(s): S.Ogata, H.Kimizuka, Y.J.Wang, G.J.Gao, A.Ishii
  • Organizer: 6th International Conference on Multiscale Materials Modeling (MMM2012)
  • Place of Presentation: シンガポール
  • Year and Date: 2012-10-15
• [Presentation] Modeling and simulation of diffusion behavior of hydrogen and carbon in iron (2012)
  • Author(s): S.Ogata, H.Kimizuka, A.Ishii
  • Organizer: The 3rd International Symposium on Steel Science, (ISSS2012)
  • Place of Presentation: 関西セミナーハウス
  • Year and Date: 2012-05-27
• [Presentation] Modeling and simulation of diffusion behavior of hydrogen and carbon in iron (2012)
  • Author(s): S.Ogata
  • Organizer: The 3rd International Symposium on Steel Science, (ISSS 2012)
  • Place of Presentation: 関西セミナーハウス
  • Invited
• [Presentation] Atomistic modeling of diffusion dynamics in metals (2012)
  • Author(s): S.Ogata
  • Organizer: 6th International Conference on Multiscale Materials Modeling (MMM2012)
  • Place of Presentation: Biopolis, Singapore
  • Invited
• [Presentation] Adaptive boosting method for accelerated molecular dynamics (2011)
  • Author(s): A. Ishii, S. Ogata, and H. Kimizuka
  • Organizer: International Symposium on Atomistic Modelling for Mechanics and Multiphysics of Materials
  • Place of Presentation: 東京大学
  • Year and Date: 2011-07-22
• [Presentation] Adaptive boosting method for accelerated molecular dynamics (2011)
  • Author(s): A.Ishii, S.Ogata, H.Kimizuka
  • Organizer: International Symposium on Atomistic Modelling for Mechanics and Multiphysics of Materials
  • Place of Presentation: 東京大学(東京都)
  • Year and Date: 2011-07-22
• [Presentation] Adaptive Boost 法の開発とそれを用いた鉄中炭素拡散の解析【MD賞受賞】 (2011)
  • Author(s): 石井明男、尾方成信、君塚肇
  • Organizer: 材料学会第1回マルチスケールマテリアルモデリングシンポジウム
  • Place of Presentation: 大阪大学
  • Year and Date: 2011-05-23
• [Presentation] レプリカ交換分子動力学法による鉄中炭素拡散現象 (2011)
  • Author(s): 林雄一郎、石井明男、尾方成信、君塚肇
  • Organizer: 材料学会第1回マルチスケールマテリアルモデリングシンポジウム
  • Place of Presentation: 大阪大学
  • Year and Date: 2011-05-23
• [Presentation] Adaptive Boost法の開発とそれを用いた鉄中炭素拡散の解析【MD賞受賞】 (2011)
  • Author(s): 石井明男, 尾方成信, 君塚肇
  • Organizer: 材料学会第1回マルチスケールマテリアルモデリングシンポジウム
  • Place of Presentation: 大阪大学(大阪府)
  • Year and Date: 2011-05-23
• [Presentation] レプリカ交換分子動力学法による鉄中炭素拡散現象 (2011)
  • Author(s): 林雄一郎, 石井明男, 尾方成信, 君塚肇
  • Organizer: 材料学会第1回マルチスケールマテリアルモデリングシンポジウム
  • Place of Presentation: 大阪大学(大阪府)
  • Year and Date: 2011-05-23
• [Presentation] 材料のナノスケール力学とその数値解析 (2011)
  • Author(s): 尾方成信
  • Organizer: 関西大学第15回先端技術シンポジウム(招待講演)
  • Place of Presentation: 関西大学
  • Year and Date: 2011-01-13
• [Presentation] 材料のナノスケール力学とその数値解析 (2011)
  • Author(s): 尾方成信
  • Organizer: 関西大学第15回先端技術シンポジウム
  • Place of Presentation: 関西大学(招待講演)
  • Year and Date: 2011-01-13
• [Presentation] Dynamic Process in Nanoscale Systems, Seminar of School of Mater. Sci. and Eng (2010)
  • Author(s): S.Ogata
  • Organizer: Shanghai Jiaoton Univ
  • Place of Presentation: 中国・上海
  • Year and Date: 2010-09-29
• [Presentation] Dynamic Process in Nanoscale Systems (2010)
  • Author(s): S.Ogata
  • Organizer: Seminar of School of Mater.Sci.and Eng., Shanghai Jiaoton Univ.
  • Place of Presentation: 中国・上海(招待講演)
  • Year and Date: 2010-09-29
• [Presentation] Modeling of Slow Dynamics in Nanoscale System (2010)
  • Author(s): S.Ogata
  • Organizer: IUMRS-ICA2010 IUMRS 11thInt. Conf. in Asia
  • Place of Presentation: 中国・青島
  • Year and Date: 2010-09-26
• [Presentation] Modeling of Slow Dynamics in Nanoscale Systems (2010)
  • Author(s): S.Ogata
  • Organizer: IUMRS-ICA2010 IUMRS 11^<th> Int.Conf.in Asia
  • Place of Presentation: 中国・青島(招待講演)
  • Year and Date: 2010-09-26
• [Presentation] 構造材料の力学挙動のナノスケールからの理解 (2010)
  • Author(s): 尾方成信
  • Organizer: 東北大学金属研究所シンポジウム
  • Place of Presentation: 東北大学金属材料研究所
  • Year and Date: 2010-07-26
• [Presentation] 構造材料の力学挙動のナノスケールからの理解 (2010)
  • Author(s): 尾方成信
  • Organizer: 東北大学金属研究所シンポジウム
  • Place of Presentation: 東北大学金属材料研究所(招待講演)
  • Year and Date: 2010-07-26
• [Presentation] Modeling of Dynamic Process in Nanoscale Systems (2010)
  • Author(s): S.Ogata
  • Organizer: Int. Symp. on Multi-scale Modeling and Simulation of Materials
  • Place of Presentation: 中国・瀋陽
  • Year and Date: 2010-07-10
• [Presentation] Modeling of Dynamic Processes in Nanoscale Systems (2010)
  • Author(s): S.Ogata
  • Organizer: Int.Symp.on Multi-scale Modeling and Simulation of Materials
  • Place of Presentation: 中国・瀋陽(招待講演)
  • Year and Date: 2010-07-10