Defect cluster formation in M2O3-doped CeO2 |
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| Affiliation: | 1. Forschungszentrum Jülich GmbH, Institute of Energy and Climate Research - Materials Synthesis and Processing (IEK-1), 52428 Jülich, Germany;2. Institute for Electronic Materials (IWE2), RWTH Aachen University, 52074 Aachen, Germany;1. DCCI, Department of Chemistry and Industrial Chemistry, University of Genova, Via Dodecaneso 31, 16146 Genova, Italy;2. CNR-SPIN Genova, Corso Perrone 24, 16152 Genova, Italy;3. Institute of Condensed Matter Chemistry and Technologies for Energy, National Research Council, CNR-ICMATE, c/o DICCA-UNIGE, Via all''Opera Pia 15, 16145 Genova, Italy;4. Institute of Condensed Matter Chemistry and Technologies for Energy, National Research Council, CNR-ICMATE, Via De Marini 6, 16149 Genova, Italy |
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| Abstract: | Atomistic simulation calculations based on energy minimisation techniques have been used to study the energetics associated with M2O3 solution in CeO2. Results show that the binding energy of an oxygen vacancy to one or two substitutional cations is a strong function of dopant cation radius; small dopant ions prefer to occupy first neighbour sites, large dopant ions prefer second neighbour sites. The crossover occurs at approximately Gd3+, which also exhibits the smallest binding energy. These results are used to predict lattice parameter as a function of defect concentration and comparison is made to experimental values. |
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