2012 Fiscal Year Final Research Report
Investigation of ionic conduction mechanism of apatite-type fast ionic conductors from first principles
| Project/Area Number |
24656382
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Multi-year Fund |
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| Research Field |
Inorganic materials/Physical properties
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| Research Institution | Nagoya University |
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Principal Investigator |
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| Project Period (FY) |
2012
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| Keywords | 第一原理計算 / 拡散 / 活性化エネルギー |
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| Research Abstract |
An ionic conduction mechanism of apatite-type fast oxide ion conductors (La10(SiO4)6O3) was investigated by first principles calculations. Initially, most stable and metastable sites of interstitial oxide ions were analyzed, and diffusion pathways and their energy barriers between the most stable and metastable interstitial sites were calculated. The present calculations showed that interstitial oxide ions do not diffuse through the apatite-type crystal structure by an interstitial mechanism but via an interstitialcy mechanism.
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