2010 Fiscal Year Final Research Report
Development of phase-space sampling molecular dynamics method for long time-scale analysis
| Project/Area Number |
20360051
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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 |
Materials/Mechanics of materials
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| Research Institution | The University of Tokyo |
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Principal Investigator |
IZUMI Satoshi The University of Tokyo, 大学院・工学系研究科, 准教授 (30322069)
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| 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)
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| Project Period (FY) |
2008 – 2010
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| 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 |
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| 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.
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