Please use this identifier to cite or link to this item:
Title: Intrinsic polyatomic defects in Sc2(WO4)3
Authors: Zhou, Y.
Rao, R.P. 
Adams, S. 
Keywords: Computer simulations
Ion conducting solids
Lattice dynamics
Polyatomic defect
Scandium tungstate
Tungstate migration
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.
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
ISSN: 01672738
DOI: 10.1016/j.ssi.2010.06.024
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.


checked on Mar 1, 2021


checked on Mar 1, 2021

Page view(s)

checked on Feb 28, 2021

Google ScholarTM



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.