| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1295280 | Solid State Ionics | 2007 | 7 Pages |
Abstract
The oxygen self-diffusion in partially reduced CeO2 has been investigated by large-scale Molecular Dynamics simulations, in the temperature range between 800 and 2200 K. Simulation boxes with ~ 4100 and ~ 33,000 ions were investigated for randomly distributed oxygen vacancies and Ce3+ ions. Our calculated self-diffusion coefficients vary between 10−8 and 10−6 cm2/s in the temperature range studied. The activation energy and D0 values are also reported. The oxygen diffusion mechanism has also been analyzed: only a 〈100〉 vacancy mechanism is observed.
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Authors
A. Gotte, D. Spångberg, K. Hermansson, M. Baudin,