First principles thermodynamics in nonstoichiometric oxides
| Project/Area Number |
20246095
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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
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| Research Institution | Kyoto University |
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Principal Investigator |
TANAKA Isao Kyoto University, 大学院・工学研究科, 教授 (70183861)
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| Co-Investigator(Kenkyū-buntansha) |
OBA Fumiyasu 京都大学, 大学院・工学研究科, 准教授 (90378795)
SEKO Atsuto 京都大学, 大学院・工学研究科, 助教 (10452319)
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| Project Period (FY) |
2008 – 2010
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| Project Status |
Completed (Fiscal Year 2010)
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| Budget Amount *help |
¥48,230,000 (Direct Cost: ¥37,100,000、Indirect Cost: ¥11,130,000)
Fiscal Year 2010: ¥7,800,000 (Direct Cost: ¥6,000,000、Indirect Cost: ¥1,800,000)
Fiscal Year 2009: ¥16,250,000 (Direct Cost: ¥12,500,000、Indirect Cost: ¥3,750,000)
Fiscal Year 2008: ¥24,180,000 (Direct Cost: ¥18,600,000、Indirect Cost: ¥5,580,000)
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| Keywords | 酸化物 / ノンストイキオメトリ / 第一原理計算 / 熱力学 / 統計力学 |
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| Research Abstract |
A wide variety of material properties of oxides are strongly dependent on their nonstoichiometric characters. In the present study, first-principles thermodynamics methods have been developed for finding and understanding structure-property relationships of materials. Appling the methods to binary metal oxides and perovskite multicomponent oxides, new ordered phases and new defects originated from their nonstoichiometric properties have been discovered.
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Report
(4 results)
Research Products
(26 results)
