2022 Fiscal Year Final Research Report
Development of simulation methods for seeking metastable materials without referring to experiements
| Project/Area Number |
20K20895
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| Research Category |
Grant-in-Aid for Challenging Research (Exploratory)
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| Allocation Type | Multi-year Fund |
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| Review Section |
Medium-sized Section 13:Condensed matter physics and related fields
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| Research Institution | National Institutes for Quantum Science and Technology (2022)
The University of Tokyo (2020-2021) |
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Principal Investigator |
Akashi Ryosuke 国立研究開発法人量子科学技術研究開発機構, 高崎量子応用研究所 量子機能創製研究センター, 主任研究員 (40734356)
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| Project Period (FY) |
2020-07-30 – 2023-03-31
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| Keywords | 第一原理計算 / 結晶構造探索 |
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| Outline of Final Research Achievements |
The materials available for human use generally have low energies, but some metastable materials also exist. For theoretical search for the latter, simulation methods for transitions that are not always energetically stable are necessary. In this project, we attempted description of the transitions between (meta)stable phases by a small number of variables. As a major result, we indeed formulated a general coordinate that connects the metastable structures on the energy surface, and implemented a simulation method that enhances the rare probability of the metastable-metastable transitions. Also, we developed electronic structure theories for experimentally reported metastable materials.
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| Free Research Field |
物性物理学
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| Academic Significance and Societal Importance of the Research Achievements |
準安定構造への遷移は物質シミュレーションの時間スケール(~ナノ秒)では極めて稀にしか発生しない．これを引き起こすために様々な手法が開発されてきたが，それらは概ね人間の直観に基づき特定の構造変化に恣意的重み付けを付けるものである．本成果はポテンシャル曲面の性質のみ参照し，人間の直観が入らない非経験的準安定構造探索への発展の道筋を拓く．またシミュレーションで発見された未発見構造がどのような電子的性質をもたらすかについても本課題により新たな理論的知見が得られた．これらの成果は人間が応用できる新たな材料を探索する上で有用な基礎をなす．
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