- BaZrO3의 부피 변화가 프로톤 전도 에너지 장벽에 미치는 영향
- ㆍ 저자명
- 정용찬,김대희,김병국,김영철,Jeong. Yong-Chan,Kim. Dae-Hee,Kim. Byung-Kook,Kim. Yeong-Cheol
- ㆍ 간행물명
- 한국세라믹학회지
- ㆍ 권/호정보
- 2010년|47권 5호|pp.474-478 (5 pages)
- ㆍ 발행정보
- 한국세라믹학회
- ㆍ 파일정보
- 정기간행물| PDF텍스트
- ㆍ 주제분야
- 기타
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.