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Effect of zinc oxide as a sintering aid on proton migration across Σ5 (310)/[001] tilt grain boundary of barium zirconate

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Abstract

The effect of zinc oxide as a sintering aid on proton migration across a barium zirconate super cell with a Σ5 (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.

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Acknowledgements

This research was supported by the Fusion Research Program for Green Technologies through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology (No. 2011–0019304), and partially by the Education and Research Promotion Program of Korea University of Technology and Education.

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Authors and Affiliations

  1. School of Energy, Materials & Chemical Engineering, Korea University of Technology and Education, Cheonan, 330-708, South Korea

    Dae-Hee Kim & Yeong-Cheol Kim

  2. High Temperature Energy Materials Center, Korea Institute of Science and Technology (KIST), Seoul, 136-791, South Korea

    Byung-Kook Kim

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  1. Dae-Hee Kim
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Correspondence to Yeong-Cheol Kim.

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Kim, DH., Kim, BK. & Kim, YC. Effect of zinc oxide as a sintering aid on proton migration across Σ5 (310)/[001] tilt grain boundary of barium zirconate. J Electroceram 30, 19–23 (2013). https://doi.org/10.1007/s10832-012-9697-4

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  • DOI: https://doi.org/10.1007/s10832-012-9697-4

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