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J. Korean Ceram. Soc. > Volume 47(5); 2010 > Article
Journal of the Korean Ceramic Society 2010;47(5): 474.
doi: https://doi.org/10.4191/kcers.2010.47.5.474
BaZrO3의 부피 변화가 프로톤 전도 에너지 장벽에 미치는 영향
정용찬, 김대희, 김병국1, 김영철
한국기술교육대학교 신소재공학과
1한국과학기술연구원 고온에너지재료센터
Effect of Volume Variation on Energy Barrier for Proton Conduction in BaZrO3
Yong-Chan Jeong, Dae-Hee Kim, Byung-Kook Kim1, Yeong-Cheol Kim
Department of Materials Engineering, Korea University of Technology and Education
1High Temperature Energy Materials Center, Korea Institute of Science and Technology
We studied the energy barrier for proton conduction with volume variation in $BaZrO_3$ using a first principles study to investigate an optimum volume for the proton conduction. The volume increase of $BaZrO_3$ was expected to decrease the energy barrier for proton rotation and to increase that for proton transfer, and these trends could be extrapolated when the volume was decreased. However, the energy barriers for the proton transfer with the volume decrease were increased, while all the other energy barriers varied as expected. We could explain this unexpected behavior by the bent Zr-O-Zr structure, when the volume was decreased.
Key words: Proton conductor, $BaZrO_3$, Energy barrier, Volume variation, First principles study
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