Please use this identifier to cite or link to this item:
https://doi.org/10.1002/pssb.201083969
DC Field | Value | |
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dc.title | Novel polyanion conduction in Sc2(WO4)3 type negative thermal expansion oxides | |
dc.contributor.author | Zhou, Y. | |
dc.contributor.author | Neiman, A. | |
dc.contributor.author | Adams, S. | |
dc.date.accessioned | 2014-10-07T09:52:34Z | |
dc.date.available | 2014-10-07T09:52:34Z | |
dc.date.issued | 2011-01 | |
dc.identifier.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. https://doi.org/10.1002/pssb.201083969 | |
dc.identifier.issn | 03701972 | |
dc.identifier.uri | http://scholarbank.nus.edu.sg/handle/10635/86597 | |
dc.description.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. | |
dc.description.uri | http://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1002/pssb.201083969 | |
dc.source | Scopus | |
dc.subject | Molecular dynamics simulation | |
dc.subject | Negative thermal expansion | |
dc.subject | Polyatomic ion conduction | |
dc.subject | Scandium tungstate | |
dc.type | Article | |
dc.contributor.department | MATERIALS SCIENCE AND ENGINEERING | |
dc.description.doi | 10.1002/pssb.201083969 | |
dc.description.sourcetitle | Physica Status Solidi (B) Basic Research | |
dc.description.volume | 248 | |
dc.description.issue | 1 | |
dc.description.page | 130-135 | |
dc.identifier.isiut | 000286859200019 | |
Appears in Collections: | Staff Publications |
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