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Title: Novel polyanion conduction in Sc2(WO4)3 type negative thermal expansion oxides
Authors: Zhou, Y.
Neiman, A.
Adams, S. 
Keywords: Molecular dynamics simulation
Negative thermal expansion
Polyatomic ion conduction
Scandium tungstate
Issue Date: Jan-2011
Citation: Zhou, Y., Neiman, A., Adams, S. (2011-01). Novel polyanion conduction in Sc2(WO4)3 type negative thermal expansion oxides. Physica Status Solidi (B) Basic Research 248 (1) : 130-135. ScholarBank@NUS Repository.
Abstract: The relationship between the polyatomic anion conduction and negative thermal expansion (NTE) in Sc2(WO4)3 type structure has been investigated by a combination of computational, electrochemical and X-ray diffraction approaches. The motion of the effective charge carriers in solid-state ionics can be visualised by molecular dynamics (MD) simulations if proper initial structure and force-field are known. By successfully reproducing the NTE for a large temperature range, we have designed and verified a valid force-field to predict the mobile species in Sc2(WO4)3. Using the same force-field a series of correlated WO 42- migrations are observed in extended isothermal-isobaric MD simulations. Tubandt-type electrolysis experiments confirmed that the mobile species in Sc2(WO4)3 is anionic. Scandium tungstate is thus the prototype of novel class of ionic conductors, a WO 42- anion conductors. The relationship of the ion transport in this unique ion conductors with polyatomic mobile charge carriers to the NTE is discussed. © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Source Title: Physica Status Solidi (B) Basic Research
ISSN: 03701972
DOI: 10.1002/pssb.201083969
Appears in Collections:Staff Publications

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