| Project/Area Number |
23760087
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Materials/Mechanics of materials
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| Research Institution | The University of Tokyo |
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Principal Investigator |
HARA Shotaro 東京大学, 生産技術研究所, 特任講師 (10401134)
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| Project Period (FY) |
2011 – 2012
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| Project Status |
Completed (Fiscal Year 2013)
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| Budget Amount *help |
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2012: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2011: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
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| Keywords | 計算物理 / ナノ材料 / 材料強度 / 分子動力学 / 拡散 / 固体酸化物形燃料電池 / カチオン / マルチスケール / 転位 / 空孔拡散 |
|---|
| Research Abstract |
Long-term degradation processes in solid oxide fuel cell (SOFC) are mainly governed by the cation diffusion. However, the cation diffusion is a considerably slow process compared with the oxygen diffusion, such that a molecular dynamics is not generally suitable to predict the rate for the cation migration due to its limited time scale. In this work, we have investigated a vacancy-mediated cation diffusion in YSZ by utilizing metadynamics and Kinetic Monte Carlo method. Metadynamics simulations allow us to compute temperature-dependent activation free energy of cation migration in the typical experimental temperature range of SOFC. Beside, our Kinetic Monte Carlo simulations successfully provide a diffusion coefficient for Zr and Y in 8 mol% YSZ, which is in good agreement with an experimental result.
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