Development of crystal structure prediction algorithm and its application to search for room-temperature superconducting phase in compressed solid hydrogen
| Project/Area Number |
25800218
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Mathematical physics/Fundamental condensed matter physics
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| Research Institution | Osaka University |
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Principal Investigator |
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| Project Period (FY) |
2013-04-01 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2014: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2013: ¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
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| Keywords | 遺伝的アルゴリズム / ポテンシャルエネルギー面トレッキング / 結晶構造探索 / 固体水素 / 超伝導 / 零点振動エネルギー / 構造探索 / 固体水素金属相 / ゼロ点振動エネルギー計算 |
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| Outline of Final Research Achievements |
This project consists of two subjects: (i) development of crystal structure prediction algorithm and (ii) search for room-temperature superconducting phase in solid hydrogen. On the former, I devised a new algorithm, potential energy surface trekking, combined it with first-principles calculations, and applied it to carbon at terapascal pressures. On the latter, I predicted an orthorhombic structure with a metallic state in solid hydrogen using first-principles genetic algorithm technique, and theoretically obtained the superconducting transition temperature of up to 350 K in the new structure. These results show that the goal of this project is accomplished with success, and are expected to have an impact on the field of high-pressure materials science.
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Report
(3 results)
Research Products
(44 results)
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[Presentation] Probing carbon under ultra-high pressure with sound velocity measurements2014
Author(s)
K. Shigemori, K. Shimizu, Y. Asakura, T. Ishikawa, T.Sakaiya, T. Kondo, H. Sumiya, T. Irifune, T. Kadono, Y. Hironaka, H. Azechi
Organizer
Plasma Conference 2014
Place of Presentation
Niigata
Year and Date
2014-11-18 – 2014-11-21
Related Report
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[Presentation] All elements superconduct at high pressure?2013
Author(s)
K. Shimizu, T. Matsuoka, M. Sakata, Y. Nakamoto, T. Ishikawa, and T. Kagayama
Organizer
International Workshop of Computational Nano-Materials Design on Green Energy
Place of Presentation
Awaji Yumebutai International Conference Center
Related Report
Invited
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