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|Title:||Intrinsic polyatomic defects in Sc2(WO4)3||Authors:||Zhou, Y.
Ion conducting solids
|Issue Date:||16-Jun-2011||Citation:||Zhou, Y., Rao, R.P., Adams, S. (2011-06-16). Intrinsic polyatomic defects in Sc2(WO4)3. Solid State Ionics 192 (1) : 34-37. ScholarBank@NUS Repository. https://doi.org/10.1016/j.ssi.2010.06.024||Abstract:||The intrinsic formation of polyatomic defects in Sc2(WO 4)3-type structures is studied by Mott Littleton calculations and Molecular Dynamics simulations. Defects involving the WO 4 2- tetrahedron are found to be energetically favorable when compared to isolated W and O defects. WO4 2- Frenkel and (2Sc3+, 3WO4 2-) Schottky defects exhibit formation energies of 1.23 eV and 1.97 eV, respectively and therefore may occur as intrinsic defects in Sc2(WO4)3 at elevated temperatures. WO4 2- vacancy and interstitial migration processes have been simulated by classical Molecular Dynamics simulations. The interstitial defect exhibits a nearly 10 times higher mobility (with a migration energy of 0.68 eV), than the vacancy mechanism (with a slightly higher migration energy of 0.74 eV) and thus should dominate the overall ionic conduction. Still both models reproduce the experimental activation energy (0.67 eV) nearly within experimental uncertainty. © 2010 Elsevier B.V. All rights reserved.||Source Title:||Solid State Ionics||URI:||http://scholarbank.nus.edu.sg/handle/10635/86914||ISSN:||01672738||DOI:||10.1016/j.ssi.2010.06.024|
|Appears in Collections:||Staff Publications|
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