Quantum and atomistic modeling of dynamics in solids for next-generation light-element-based technologies
| Project/Area Number |
24686072
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| Research Category |
Grant-in-Aid for Young Scientists (A)
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| Allocation Type | Partial Multi-year Fund |
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| Research Field |
Physical properties of metals
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| Research Institution | Osaka University |
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Principal Investigator |
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| Project Period (FY) |
2012-04-01 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥10,010,000 (Direct Cost: ¥7,700,000、Indirect Cost: ¥2,310,000)
Fiscal Year 2014: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2013: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
Fiscal Year 2012: ¥6,110,000 (Direct Cost: ¥4,700,000、Indirect Cost: ¥1,410,000)
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| Keywords | 軽元素ダイナミクス / 量子効果 / 多重レプリカMD法 / 自由エネルギー地形 / 多重レプリカ分子動力学法 |
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| Outline of Final Research Achievements |
For the promotion of research and development in light-element-based technologies, it is required to understand the peculiar behavior of light atoms (hydrogen, helium, lithium and their isotopes) in materials due to their nuclear quantum effects. In this study, we developed a framework for modeling based on the multi-replica molecular dynamics approach to evaluate the free-energy profiles for the diffusion and reactions while taking into account the quantum and thermal effects. Using this method, we analyzed the kinetic and dynamic properties of hydrogen and its isotopes in the typical models of structural metals and hydrogen-permeation/barrier materials.
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Report
(4 results)
Research Products
(29 results)
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[Journal Article] From “smaller is stronger” to “size-independent strength plateau”: towards measuring the ideal strength of iron2015
Author(s)
Wei-Zhong Han, Ling Huang, Shigenobu Ogata, Hajime Kimizuka, Zhao-Chun Yang, Christopher Weinberger, Qing-Jie Li, Bo-Yu Liu, Xi-Xiang Zhang, Ju Li, Evan Ma, Zhi-Wei Shan
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Journal Title
Advanced Materials
Volume: 印刷中
Issue: 22
Pages: 3385-3390
DOI
Related Report
Peer Reviewed / Acknowledgement Compliant
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