Development of phase-space sampling molecular dynamics method for long time-scale analysis

• Project/Area Number: 20360051
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Materials/Mechanics of materials
• Research Institution: The University of Tokyo
• Principal Investigator: IZUMI Satoshi The University of Tokyo, 大学院・工学系研究科, 准教授 (30322069)
• Co-Investigator(Kenkyū-buntansha): SAKAI Shinsuke 東京大学, 大学院・工学系研究科, 教授 (80134469) ; HARA Shotaro 東京大学, 大学院・工学系研究科, 特任講師 (10401134)
• Project Period (FY): 2008 – 2010
• Project Status: Completed (Fiscal Year 2010)
• Budget Amount: ¥8,320,000 (Direct Cost: ¥6,400,000、Indirect Cost: ¥1,920,000); Fiscal Year 2010: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000); Fiscal Year 2009: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000); Fiscal Year 2008: ¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000)
• Keywords: 機械材料・材料力学 / 分子動力学 / マルチスケール解析 / 転位 / 加速分子動力学

Research Abstract

We have developed a phase-space sampling molecular-dynamic method for long-time scale analysis inaccessible to molecular dynamics. Reaction pathway analysis based on the developed method was applied to Shuffle-Glide controversy of dislocation in silicon. As a result, it was found that glide-set dislocation is nucleated at high temperature and low stress and shuffle-set dislocation is nucleated at low temperature and high stress. Results also were applied to semiconductor and MEMS fields.

Research Products

• [Journal Article] Anisotropy Behavior of DislocationNucleation from a Sharp Corner in Copper (2011)
  • Author(s): Y.Sun, S.Izumi, S.Hara, S.Sakai
  • Journal Title: Journal of Computational Science and Technology Vol.5, No.1 Pages: 54-61
• [Journal Article] Shuffle-set Dislocation Nucleation in Semiconductor Silicon Device (2010)
  • Author(s): S.Izumi, H.Ohta, C.Takahashi, T.Suzuki, H.Saka
  • Journal Title: Philo.Mag.Lett. Vol.90-10 Pages: 707-714
• [Journal Article] Structures and phonon properties of nanoscale fractional graphitic structures in amorphous carbon determined by molecular simulations (2010)
  • Author(s): T.Kumagai, J.Choi, S.Izumi, T.Kato
  • Journal Title: J.Appl.Phys. 107 Pages: 104307-104307
• [Journal Article] Nanostructural interpretation for elastic softening of amorphous carbon induced by the incorporation of silicon and hydrogen atoms (2010)
  • Author(s): T.Kumagai, S.Sawai, J.Choi, S.Izumi, T.Kato
  • Journal Title: J.Appl.Phys. 107 Pages: 124315-124315
• [Journal Article] Reaction Pathway Analysis for Dislocation Nucleation from a Sharp Corner in Silicon : Glide Set versus Shuffle Set (2010)
  • Author(s): K.Shima, S.Izumi, S.Sakai
  • Journal Title: J.Appl.Phys. 108 Pages: 63504-63504
• [Journal Article] Adaptive strain-boost hyperdynamics simulations of stress-driven atomic processes (2010)
  • Author(s): S.Hara, J.Li
  • Journal Title: Phys.Rev.B 82 Pages: 184114-184114
• [Journal Article] Shuffle-set Dislocation Nucleation in Semiconductor Silicon Device (2010)
  • Author(s): S.Izumi, H.Ohta, C.Takahashi, T.Suzuki, H.Saka
  • Journal Title: Philo.Mag.Lett. Volume: 90-10 Pages: 707-714
  • Peer Reviewed
• [Journal Article] Reaction Pathway Analysis for Dislocation Nucleation from a Sharp Corner in Sil (2010)
  • Author(s): K.Shims, S.Izumi, S.Sakai
  • Journal Title: J.Appl.Phys. Volume: 108 Pages: 63504-63504
  • Peer Reviewed
• [Journal Article] Adaptive strain-boost hyperdynamics simulations of stress-driven atomic processes (2010)
  • Author(s): Shotaro Hara, Ju Li
  • Journal Title: Phys.Rev.B Volume: 82 Pages: 1841141-1841141
  • Peer Reviewed
• [Journal Article] Development of Empirical Bond-order-type Interatomic Potential for Amorphous Carbon Structures (2009)
  • Author(s): T.Kumagai, S.Hara, J.Choi, S.Izumi, T.Kato
  • Journal Title: J.Appl.Phys. 105 Pages: 64310-64310
• [Journal Article] Multiscale analysis on the onset of nanoindentation-induced delamination : Effect of high-modulus Ru overlayer (2009)
  • Author(s): S.Hara, T.Kumagai, S.Izumi, S.Sakai
  • Journal Title: Acta Materialia 57 Pages: 4209-4216
• [Journal Article] Reaction pathway analysis for dislocation nucleation from a Ni surface step (2009)
  • Author(s): S.Hara, S.Izumi, S.Sakai
  • Journal Title: J.Appl.Phys. 106 Pages: 93507-93507
• [Journal Article] Reaction pathway analysis for dislocation nucleation from a Ni surface step (2009)
  • Author(s): S.Hara, S.Izumi, S.Sakai
  • Journal Title: Journal of Applied Physics 109
  • Peer Reviewed
• [Journal Article] Development of empirical bond-order-type interatomic potential for amorphous carbon structures (2009)
  • Author(s): T.Kumagai, S.Hara, J.Choi, S.Izumi, T.Kato
  • Journal Title: Journal of Applied Physics 105
  • Peer Reviewed
• [Journal Article] Dislocation Nucleation from a Sharp Corner in Silicon (2008)
  • Author(s): Satoshi Izumi, Sidney Yip
  • Journal Title: J.Appl.Phys. 104 Pages: 33513-33513
• [Journal Article] Dislocation Nucleation from a Sharp Corner in Silicon (2008)
  • Author(s): Satoshi.Izumi, Sidney.Yip
  • Journal Title: Journal of Applied Physics 104
  • Peer Reviewed
• [Presentation] Reaction Pathway Analysis of Homogeneous Dislocation Nucleation in a Perfect Molybdenum Crystal (2011)
  • Author(s): Hasan A.Saeed, Satoshi Izumi, Shotaro Hara, Shinsuke Sakai
  • Organizer: MRS Online Proceedings Library, Volume 1297 Number : 1297 : mrsf10-1297-p10-17
• [Presentation] Reaction Pathway Analysis of Homogeneous Dislocation Nucleation in a Perfect Molybdenum Crystal (2010)
  • Author(s): H.A.Saeed, S.Izumi, S.Hara, S.Sakai
  • Organizer: Mater.Res.Soc.Symp.
  • Place of Presentation: Boton, USA
  • Year and Date: 2010-12-02
• [Presentation] Transition Pathway Analysis of Homogeneous Dislocation Nucleation in a Perfect Silicon Crystal (2010)
  • Author(s): Hasan Aftab Saeed, Satoshi Izumi, Shotaro Hara, Shinsuke Sakai
  • Organizer: Mater.Res.Soc.Symp.Proc.Volume 1224, 1224-FF05-14.
• [Presentation] Transition Pathway Analysis of Homogeneous Dislocation Nucleation in a Perfect Silicon Crystal (2009)
  • Author(s): Hasan Aftab Saeed, Satoshi Izumi, Shotaro Hara, Shihsuke Sakai
  • Organizer: Mater.Res.Soc.Symp
  • Place of Presentation: Boston USA
• [Presentation] Simulations of an Interface Crack Nucleation During Nanoindentaion : Molecular Dynamics and Finite Element Coupling Approach (2008)
  • Author(s): S.Hara, S.Izumi, S.Sakai, Y.Eguchi, T.Iwasaki
  • Organizer: Mater.Res.Soc.Symp.Proc. Vol.1086, 1086-U08-29.
• [Presentation] Reaction Pathway Analysis of Dislocation-Interface Interactions in Cu-Ni Multilayered Systems (2008)
  • Author(s): S.Hara, T.Take, S.Izumi, S.Sakai
  • Organizer: 4th International Conference Multiscale Materials Modeling MMM2008
  • Place of Presentation: Florida USA
• [Remarks] ホームページ等
  • URL: http://www.fml.t.u-tokyo.ac.jp
• [Remarks]
  • URL: http://www.frnl.t.u-tokyo.ac.jp/~izumi/paoers