Novel polyanion conduction in Sc-2(WO4)(3) type negative thermal expansion oxides / Zhou Yongkai,Neiman Arkady,Adams Stefan // PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS. - 2011. - V. 248, l. 1. - P. 130-135.

ISSN/EISSN:

0370-1972 / нет данных

Type:

Article

Abstract:

The relationship between the polyatomic anion conduction and negative thermal expansion (NTE) in Sc-2(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 Sc-2(WO4)(3). Using the same force-field a series of correlated WO42- migrations are observed in extended isothermal-isobaric MD simulations. Tubandt-type electrolysis experiments confirmed that the mobile species in Sc-2(WO4)(3) is anionic. Scandium tungstate is thus the prototype of novel class of ionic conductors, a WO42- anion conductors. The relationship of the ion transport in this unique ion conductors with polyatomic mobile charge carriers to the NTE is discussed. (C) 2010 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim

Author keywords:

scandium tungstate; polyatomic ion conduction; negative thermal expansion; molecular dynamics simulation MOLECULAR-DYNAMICS SIMULATIONS; SOLID ELECTROLYTES; ION CONDUCTION; SC-2(MOO4)(3); TRANSPORT

DOI:

10.1002/pssb.201083969

Web of Science ID:

ISI:000286859200019

Соавторы в МНС:

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Другие поля

Поле	Значение
Month	JAN
Publisher	WILEY-V C H VERLAG GMBH
Address	PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY
Language	English
Keywords-Plus	MOLECULAR-DYNAMICS SIMULATIONS; SOLID ELECTROLYTES; ION CONDUCTION; SC-2(MOO4)(3); TRANSPORT
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
Author-Email	mseasn@nus.edu.sg
ResearcherID-Numbers	Adams, Stefan/G-9146-2011
ORCID-Numbers	Adams, Stefan/0000-0003-0710-135X
Funding-Acknowledgement	A-Star SERC {[}NSF-MWN 062 119 0009]
Funding-Text	This work was supported by A-Star SERC in the frame of the Materials World network project NSF-MWN 062 119 0009. Fruitful discussions with D. Edwards (Alfred U, USA) in the frame of this project are gratefully acknowledged.
Number-of-Cited-References	17
Usage-Count-Last-180-days	1
Usage-Count-Since-2013	12
Journal-ISO	Phys. Status Solidi B-Basic Solid State Phys.
Doc-Delivery-Number	715CY