2012 Fiscal Year Final Research Report
First principles thermodynamics calculation with controlled accuracy in multicomponent systems
| Project/Area Number |
23686090
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| Research Category |
Grant-in-Aid for Young Scientists (A)
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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 京都大学, 大学院・工学研究科, 助教 (10452319)
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| Project Period (FY) |
2011 – 2012
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| Keywords | 第一原理計算 / 状態図 / セラミックス / 長距離相互作用 / クラスター展開法 / 熱力学 / 統計力学 |
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| Research Abstract |
We proposed a procedure of the first principles thermodynamic calculation with considering long-range interactions. First we developed source codes for calculating the long-range interaction and applied the procedure to a point-charge model of the chalcopyrite structure. Then, we applied the procedure to order-disorder behavior on cation sites in MgAl_2O_4 spinel. We found that it is essential to consider the long-range interactions accurately in order to predict the order-disorder behavior accurately in multicomponent system with configurations of heterovalent ions. In addition, we proposed a procedure for evaluating the accuracy of the cluster expansion method based on the structure selection. Using the procedure, the accuracy of the cluster expansion method for a wide range of structures is improved.
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