Search for regularity of crystal structure based on atomic environment type
Project/Area Number |
17K06783
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Research Category |
Grant-in-Aid for Scientific Research (C)
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Allocation Type | Multi-year Fund |
Section | 一般 |
Research Field |
Inorganic materials/Physical properties
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Research Institution | Tohoku University |
Principal Investigator |
Chen Ying 東北大学, 工学研究科, 教授 (40372403)
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Project Period (FY) |
2017-04-01 – 2022-03-31
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Project Status |
Completed (Fiscal Year 2021)
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Budget Amount *help |
¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000)
Fiscal Year 2019: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2018: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2017: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
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Keywords | Crystal structure / Atomic Environment Type / General classification / Elemental properties / Regularity / Frist-principles / 原子配置タイプ / 二元系化合物 / 電子構造 / 結晶構造 / 結晶構造タイプ / フォーノン / 結晶構造の規則性 / マテリアインフォマティクス / 原子環境 / 規則性 / 第一原理計算 |
Outline of Final Research Achievements |
This study focused on the generalized crystal structure classification so called Atomic Environment Type (AET) which extracts the common feature of the crystal structures group from the group theory based conventional crystal structure types. An integrated approach combing the First-principles electronic structures, phonon of the lattice vibration and the cluster expansion(CEM) has been applied to the inorganic binary compound groups in order to investigate the regularities between the AET and the compositional elements, the correlation between the AET and the conventional crystal structure type. The systematic calculation revealed the physical meaning of the AET classification. Using the calculation results, a kind of theoretic AET prediction map was constructed.
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Academic Significance and Societal Importance of the Research Achievements |
AETに基づくデータ群の分類とそのデータに潜む規則性の理論的な検証は、従来の俯瞰的な物質・材料データベースに対して物理的な基盤を与える意義がある。本研究の成果としての理論計算AET予測マップは、Materials informatics研究や、機械学習、進化的アルゴリズムによる構造予測コートを応用する際に的確な初期値を与えるツールとなされることが期待できる。
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Report
(6 results)
Research Products
(46 results)
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[Journal Article] First-principles analysis of the inhibitive effect of interstitial carbon on an active dissolution of martensitic steel2020
Author(s)
Mariko Kadowaki, Arkapol Saengdeejin, Izumi Muto, YingChen, Hiroyuki Masuda, Hideki Katayama, Takashi Doi, Kaori Kawano, Hideo Miura, Yu Sugawara, Nobuyoshi Hara
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Journal Title
Corrosion Science
Volume: 163
Pages: 108251-108251
DOI
Related Report
Peer Reviewed / Open Access / Int'l Joint Research
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[Journal Article] Roles of Interstitial Nitrogen, Carbon, and Boron in Steel Corrosion: Generation of Oxyanions and Stabilization of Electronic Structure2020
Author(s)
Mariko Kadowaki, Arkapol Saengdeejing, Izumi Muto, Ying Chen, Gerald S. Frankel, Takashi Doi, Kaori Kawano, Yu Sugawara, Nobuyoshi Hara
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Journal Title
Journal of The Electrochemical Society
Volume: 167
Issue: 8
Pages: 081503-081503
DOI
Related Report
Peer Reviewed / Open Access / Int'l Joint Research
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