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Effective energy landscapes for mobile ions in solid electrolytes

Published online by Cambridge University Press:  01 February 2011

Stefan Adams
Stefan Adams*
Affiliation:
GZG, Kristallographie, Universität Göttingen, Goldschmidtstr. 1, 37077 Göttingen, Germany
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Abstract

Bond valence mismatch landscapes may serve as simple models of the effective energy landscapes for mobile ions in solid electrolytes. Thereby they provide a tool to identify the ion transport mechanism and allow to predict the activation energy of the ionic conduction. Accounting for the mass dependence of the conversion from the BV mismatch into an activation energy scale yields a correlation that holds for different types of mobile cations. While in most cases the analysis of bond valence mismatch landscapes is consistent with the ion transport mechanism derived from experimental or other computational evidence, the presumed prototype of trivalent cation conductors Sc2(WO4)3 is discussed as an example, where the BV analysis of transport pathways suggests that the interpretation of previous experimental investigations has to be reconsidered. Both bond valence calculations and molecular dynamics simulations suggests that the most probable mobile species in stoichiometric Sc2(WO4)3 is neither Sc3+ nor individual O2- but the complex divalent anion WO42-.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 835: Symposium K – Solid-State Ionics , 2004 , K1.8
Copyright
Copyright © Materials Research Society 2005

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References

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