2014 Fiscal Year Final Research Report
Study of degradation mechanism of ferroelectric materials by means of autonomic atomistic modeling and atomic-structure instability analysis
| Project/Area Number |
24560087
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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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 |
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| Project Period (FY) |
2012-04-01 – 2015-03-31
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| Keywords | 原子モデリング / 強誘電体 / マルチフィジックス |
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| Outline of Final Research Achievements |
To clarify the mechanism of degradation in domain switching performance in ferroelectric materials, we have investigated the effect of defects on the domain wall motion and the interplay between external electric field and mechanical loading. We have developed a new scheme of semi-automatic building of interatomic potentials, which consists of reference data generation, parameter optimization, self-monitoring of potential validity and regeneration of reference data. With molecular dynamics simulations we have presented strong effects of kinks, vacancies and electric fields on the critical stress for domain wall motion. With atomistic-level instability mode analyses we have also shown the mechanism of the activation of latent instability modes created around defects.
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| Free Research Field |
計算材料科学，材料力学
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