Abstract
The migration of cerium ions in the model fluorite-structured oxide CeO2 was studied by means of static lattice simulations. Activation energies of migration were obtained from classical simulations, based on various sets of empirical pair potentials, and from quantum mechanical simulations, employing density-functional-theory calculations. Vacancy, interstitial, and interstitialcy mechanisms were considered. In addition, the influence of adjacent oxygen vacancies on cation-migration energetics was examined. Combining the calculated activation energies with the results of defect-chemical calculations, we conclude that cerium ions migrate by a vacancy mechanism in acceptor-doped CeO2.
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