| Project/Area Number |
15H02287
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| Research Category |
Grant-in-Aid for Scientific Research (A)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical properties of metals/Metal-base materials
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| Research Institution | Kyushu University |
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Principal Investigator |
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| Co-Investigator(Kenkyū-buntansha) |
桑原 彰秀 一般財団法人ファインセラミックスセンター, その他部局等, 主任研究員 (30378799)
奥山 勇治 宮崎大学, 工学部, 准教授 (80613281)
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| Project Period (FY) |
2015-04-01 – 2018-03-31
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| Project Status |
Completed (Fiscal Year 2017)
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| Budget Amount *help |
¥44,850,000 (Direct Cost: ¥34,500,000、Indirect Cost: ¥10,350,000)
Fiscal Year 2017: ¥12,610,000 (Direct Cost: ¥9,700,000、Indirect Cost: ¥2,910,000)
Fiscal Year 2016: ¥11,570,000 (Direct Cost: ¥8,900,000、Indirect Cost: ¥2,670,000)
Fiscal Year 2015: ¥20,670,000 (Direct Cost: ¥15,900,000、Indirect Cost: ¥4,770,000)
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| Keywords | プロトン伝導性酸化物 / プロトントラップ / 第一原理計算 / 拡散 / 電気化学 / 局所構造 / 構造・機能材料 / セラミックス / 格子欠陥 / 機能性酸化物 |
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| Outline of Final Research Achievements |
We combine ab initio calculations with H2O/D2O isotope exchange, AC impedance spectroscopy and thermogravimetric measurements of Sc-, In-, Lu-, Er-, Y- and Gd-doped barium zirconates to probe such effects. The measured Arrhenius curves for proton diffusivity increase in slope at lower temperatures in all cases as a result of proton trapping, with Lu displaying the smallest association energy of -0.26 eV. Although the proton-dopant association energy has showed raise and fall relationship against the ionic radius of dopant in the literature and in this study, monotonic correlation is found between the association and the hydrogen bond angle formed between the hydroxyl ion and acceptor oxygen in its lowest energy configuration. The hydrogen bond angle provides a consistent quantitative descriptor of macroscopic proton transport in the barium zirconates.
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