Multiscale modeling of the ionic conductivity of acceptor doped ceria |
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| Affiliation: | 1. Warsaw University of Technology, Faculty of Materials Science and Engineering, Wo?oska 141, 02-507, Warsaw, Poland;2. Institute of Heat Engineering, Warsaw University of Technology, Nowowiejska 21/25, 00-665, Warsaw, Poland;3. Department of Materials and Ceramic Engineering, CICECO, Aveiro Institute of Materials, University of Aveiro, 3810-193, Aveiro, Portugal;4. Department of Chemistry, Centre for Materials Science and Nanotechnology, University of Oslo, NO-0318, Oslo, Norway;5. SINTEF Materials and Chemistry, Sector for Sustainable Energy Technology, Forskningsveien 1, NO-0314, Oslo, Norway;1. AGH University of Science and Technology, Faculty of Materials Science and Ceramics, Al. Mickiewicza 30, 30-059, Krakow, Poland;2. AGH University of Science and Technology, Academic Centre for Materials and Nanotechnology, Al. Mickiewicza 30, 30-059, Krakow, Poland;3. AGH University of Science and Technology, Faculty of Physics and Applied Computer Science, Al. Mickiewicza 30, 30-059, Krakow, Poland;4. AGH University of Science and Technology, Faculty of Energy and Fuels, Al. Mickiewicza 30, 30-059, Krakow, Poland;5. AGH Centre of Energy, AGH University of Science and Technology, Ul. Czarnowiejska 36, 30-054, Krakow, Poland |
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| Abstract: | The ionic conductivity of acceptor doped ceria is strongly influenced by grain boundaries and interfaces, with most experiments showing a conductivity decrease in these regions. Classical models explain this observation by the formation of space charge layers, that are depleted of mobile ionic charge carriers. However, some experiments demonstrate an increase in ionic conductivity and recent models show that the space charge layers can also be enriched in mobile ionic species. Because of these discrepancies, it is still not certain whether nanocrystalline or thin film ceria can offer superior ionic conductivity or not. Recently, we have demonstrated by means of Monte Carlo simulations that the ionic conductivity in space charge layers can indeed exceed the bulk value. In this work, we combine these Monte Carlo simulations with a continuum model to predict charge carrier concentration profiles. This multiscale approach allows for a realistic prediction of the grain boundary ionic conductivity. |
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| Keywords: | Acceptor doped ceria Ionic conductivity Space charge layers Modeling Multiscale model |
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