Study of S3 BaZrO3 (210)[001] tilt grain boundaries using density functional theory and a space charge layer model

Title
Study of S3 BaZrO3 (210)[001] tilt grain boundaries using density functional theory and a space charge layer model
Authors
김지수양진훈김병국김영철
Keywords
Nonstoichiometric grain boundary; Density functional theory; Grain boundary energy; Space charge layer
Issue Date
2015-04
Publisher
Journal of the Ceramic Society of Japan
Citation
VOL 123, NO 1436, 245-249
Abstract
We studied 3 BaZrO3 (210)[001] tilt grain boundaries using density functional theory and a space charge layer model. Formation enthalpies of BaZrO3 and competing oxides were calculated using fitted elemental-phase reference energy (FERE) correction, and a stable region of BaZrO3, as functions of Ba and O chemical potentials, was determined. Grain boundary energies were evaluated as functions of Ba and O chemical potentials within the determined stable region of BaZrO3 from the FERE correction. Among the six tested grain boundaries, an energetically favorable nonstoichiometric grain boundary was determined. Based on the nonstoichiometric grain boundary, we calculated the electrostatic potential and concentrations of proton and oxygen vacancy using a space charge layer model.
URI
http://pubs.kist.re.kr/handle/201004/50688
ISSN
18820743
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KIST Publication > Article
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