2013 Fiscal Year Final Research Report
Structure and phase stability of alloys based on systematic first principles thermodynamics calculations
| Project/Area Number |
23246111
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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 京都大学, 工学(系)研究科(研究院), 教授 (70183861)
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| Co-Investigator(Renkei-kenkyūsha) |
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) |
2011-04-01 – 2014-03-31
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| Keywords | 第一原理計算 / セラミックス固溶体 / 平衡状態図 / 熱力学 / 統計力学 |
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| Research Abstract |
Statistical thermodynamics plays a crucial role in modern materials science. The free energy of compounds is indispensable for discussing the phase stability. In general, a number of phenomena contribute to the temperature dependence of the free energy. In multicomponent systems, an important contribution to the free energy arises from the atomic configuration. The configurational effects have been estimated by density functional theory calculations and the cluster expansion method. Therefore, methodologies for computing the configurational properties, based on DFT calculations and the CE method, are proposed. We have constructed ground state structures and phase diagrams for a pseudobinary MgO-ZnO and MgO-NiO systems. In addition, the average structure at a finite temperature has been estimated by carrying out first-principles molecular dynamics calculations.
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