Visualization of defect structure in functional oxide by total scattering analysis using interatomic potential
| Project/Area Number |
17K14815
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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 |
Inorganic materials/Physical properties
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| Research Institution | Tokyo University of Science |
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Principal Investigator |
Kitamura Naoto 東京理科大学, 理工学部先端化学科, 講師 (10453812)
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| Project Period (FY) |
2017-04-01 – 2019-03-31
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| Project Status |
Completed (Fiscal Year 2018)
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| Budget Amount *help |
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2018: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2017: ¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
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| Keywords | 2体分布関数 / 格子欠陥 / 酸化物イオン伝導体 / 第一原理計算 / 構造・機能材料 |
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| Outline of Final Research Achievements |
To reveal relationship between atomic configurations and oxide-ion conduction properties in solid electrolytes for a solid oxide fuel cell, total scattering data of the electrolytes were analyzed by a reverse Monte Carlo modeling using interatomic potentials. As a result, this study could obtain detailed information on distributions of defects (vacancy and substituent elements) and local structures around the defects in oxide-ion conductors such as lanthanum silicates, and then clarify effects of the defect structures on the ionic conduction properties.
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| Academic Significance and Societal Importance of the Research Achievements |
固体酸化物型燃料電池は低環境負荷の発電システムとして注目されているが、その幅広い普及のためには、既存の物質よりも優れた酸化物イオン伝導性を示す物質の創製が必要である。本研究では新しい原子配列の解析手法を確立し、酸化物イオン伝導性を向上させるための方針を検討した。近年の燃料電池に対する需要を考慮すると、本研究で得られた成果は学術的・社会的に重要である。
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Report
(3 results)
Research Products
(9 results)
