Journal of the Korean Ceramic Society (한국세라믹학회지)

The Korean Ceramic Society (한국세라믹학회)
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Effect of Volume Variation on Energy Barrier for Proton Conduction in BaZrO3

BaZrO3의 부피 변화가 프로톤 전도 에너지 장벽에 미치는 영향

  • Jeong, Yong-Chan (Department of Materials Engineering, Korea University of Technology and Education) ;
  • Kim, Dae-Hee (Department of Materials Engineering, Korea University of Technology and Education) ;
  • Kim, Byung-Kook (High Temperature Energy Materials Center, Korea Institute of Science and Technology) ;
  • Kim, Yeong-Cheol (Department of Materials Engineering, Korea University of Technology and Education)
  • 정용찬 (한국기술교육대학교 신소재공학과) ;
  • 김대희 (한국기술교육대학교 신소재공학과) ;
  • 김병국 (한국과학기술연구원 고온에너지재료센터) ;
  • 김영철 (한국기술교육대학교 신소재공학과)
  • Received : 2010.08.02
  • Accepted : 2010.08.13
  • Published : 2010.09.30
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Abstract

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.

Keywords

References

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