Charge localization increases chemical expansion in cerium-based oxides
Citation:
Marrocchelli, D, Bishop, SR, Tuller, HL, Watson, GW, Yildiz, B, Charge localization increases chemical expansion in cerium-based oxides, Physical Chemistry Chemical Physics, 14, 35, 2012, 12070-12074Download Item:
Abstract:
In this work, we demonstrate the mechanism by which electronic charge localization increases the chemical expansion coefficient in two model systems, CeO 2-? and BaCeO 3-?. Using Density Functional Theory calculations, we predict that this coefficient is increased by more than 70% when charge is fully localized, consistent with the observation that materials with a smaller degree of charge localization have smaller chemical expansion coefficients. This finding has important consequences for devising materials with smaller chemical expansion coefficients and for the reliability of the widely-used Shannon's ionic radii
Sponsor
Grant Number
National Science Foundation (NSF)
TG-DMR110004
National Science Foundation (NSF)
TG-DMR100098
U.S. Department of Energy
DE SC0002633
Science Foundation Ireland (SFI)
09/RFP/MTR2274
Science Foundation Ireland (SFI)
08/RFP/MTR1044
Author's Homepage:
http://people.tcd.ie/watsongDescription:
PUBLISHED
Author: WATSON, GRAEME; MARROCCHELLI, DARIO
Type of material:
Journal ArticleCollections
Series/Report no:
Physical Chemistry Chemical Physics14
35
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Full text availableKeywords:
Density Functional TheoryDOI:
http://dx.doi.org/10.1039/c2cp40754jMetadata
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