Effect of zinc oxide as a sintering aid on proton migration across Sigma 5 (310)/[001] tilt grain boundary of barium zirconate

Authors
Kim, Dae-HeeKim, Byung-KookKim, Yeong-Cheol
Issue Date
2013-04
Publisher
SPRINGER
Citation
JOURNAL OF ELECTROCERAMICS, v.30, no.1-2, pp.19 - 23
Abstract
The effect of zinc oxide as a sintering aid on proton migration across a barium zirconate super cell with a I 5 pound (310)/[001] tilt grain boundary was investigated using density functional theory. The proton was trapped by high energy barriers in the range of 1.28-1.49 eV near the zinc ion that was substituted for a zirconium ion at the grain boundary. However, there were available pathways for proton migration across the grain boundary away from the zinc ion with relatively low energy barriers in the range of 0.61-0.78 eV. Therefore, the zinc ion located at the grain boundary did not affect the energy barrier for proton migration, although the number of mobile protons could decrease as a result of being trapped near the zinc ion.
Keywords
TOTAL-ENERGY CALCULATIONS; CONDUCTIVITY; BAZRO3; SOLUBILITY; DIFFUSION; TOTAL-ENERGY CALCULATIONS; CONDUCTIVITY; BAZRO3; SOLUBILITY; DIFFUSION; Proton conductor; Barium zirconate; Grain boundary; Zinc oxide; Density functional theory
ISSN
1385-3449
URI
https://pubs.kist.re.kr/handle/201004/128213
DOI
10.1007/s10832-012-9697-4
Appears in Collections:
KIST Article > 2013
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