2010 Fiscal Year Final Research Report
Diffusion process in mineral by computer simulation
| Project/Area Number |
21740376
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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 |
Petrology/Mineralogy/Science of ore deposit
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| Research Institution | Kyoto University |
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Principal Investigator |
MIYAKE Akira Kyoto University, 大学院・理学研究科, 准教授 (10324609)
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| Project Period (FY) |
2009 – 2010
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| Keywords | 鉱物 / 拡散 / 計算機シミュレーション |
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| Research Abstract |
To elucidate the diffusion process in mineral, we estimated the vacancy formation energy and the activation energy for vacancy migration by Density Functional Theory (DFT) simulation and simulated the vacancy migration behavior by molecular dynamics (MD) simulation. The DFT results for periclase (MgO) indicate that although the coupled vacancy, which is coupled between Mg and O vacancies, had the smallest value of vacancy formation energy, Schottky vacancies had the most vacancy density. Furthermore, MD simulation showed that the vacancy migration behavior at high temperature was different from low temperature.
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