| Project/Area Number |
21760065
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
Materials/Mechanics of materials
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| Research Institution | The University of Tokyo |
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Principal Investigator |
HARA Shotaro The University of Tokyo, 大学院・工学系研究科, 講師 (10401134)
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| Project Period (FY) |
2009 – 2010
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| Project Status |
Completed (Fiscal Year 2010)
|
| Budget Amount *help |
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2010: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2009: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
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| Keywords | 計算物理 / ナノ材料 / 材料強度 |
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| Research Abstract |
The stable structures of nano-scale interfaces are the results of the kinetics associated with thermally activated processes at the atomic scale. However, molecular dynamics (MD) simulations can only span a very limited time which hinders one from gaining full view of the mechanics. Here, we have developed (1) large scale reaction pathway analysis (NEB) and (2) a transformation strain-boost hyperdynamics method for accelerating atomistic simulations, which is found to be efficient and robust for exploring collective stress-driven processes like dislocation nucleation. By introducing an adaptive algorithm, we directly access the finite-temperature dynamical process of dislocation nucleation in compressed Cu nano-pillar over timescale comparable to laboratory experiments. Our method provides stress- and temperature-dependent activation enthalpy, activation entropy and activation volume for surface dislocation nucleation with no prior guidance about crystallography or deformation physics.
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