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Dario Marrocchelli, Sean R. Bishop, Harry L. Tuller and Bilge Yildiz Understanding Chemical Expansion in Non-Stoichiometric Oxides: Ceria and Zirconia Case Studies Advanced Functional Materials 22

Version of Record online: 16 FEB 2012 | DOI: 10.1002/adfm.201102648

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Formation of an oxygen vacancy (leading to a lattice contraction) with simultaneous cation radius increase (leading to a lattice expansion), which is investigated by atomic scale computational and empirical modeling, results in a chemical expansion of a non-stoichiometric oxide. Material compositions with minimal coefficient of chemical expansion, avoiding mechanical instabilities in high temperature applications, are predicted.

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