2009 Fiscal Year Final Research Report
Development of methodologies for determination of stable structures in non-closed packed oxides
| Project/Area Number |
20760439
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
Physical properties of metals
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| Research Institution | Kyoto University |
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Principal Investigator |
SEKO Atsuto Kyoto University, 次世代開拓研究ユニット, 助教 (10452319)
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| Project Period (FY) |
2008 – 2009
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| Keywords | 第一原理計算 / 平衡状態図 / 結晶構造 / セラミックス |
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| Research Abstract |
The central subject in the materials science is the understanding of the phase relationships as a function of temperature and chemical composition. We plan to develop a general method to make such phase relationships on the basis of first principles calculations in which no empirical parameters are used as inputs for calculations. In this study, we propose an improved procedure. Using the procedure, the prediction error is reduced, thereby significantly improving configurational properties at high temperatures.
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