Kim, Ji-Su Yang, Jin-Hoon Kim, Byung-Kook Kim, Yeong-Cheol 2024-01-20T07:30:55Z 2024-01-20T07:30:55Z 2021-09-05 2015-04 1882-0743 https://pubs.kist.re.kr/handle/201004/125592 We studied Sigma 3 BaZrO3 (210)[001] tilt grain boundaries using density functional theory and a space charge layer model. Formation enthalpies of BaZrO3 and competing oxides were calculated using fitted elemental-phase reference energy (FERE) correction, and a stable region of BaZrO3, as functions of Ba and O chemical potentials, was determined. Grain boundary energies were evaluated as functions of Ba and O chemical potentials within the determined stable region of BaZrO3 from the FERE correction. Among the six tested grain boundaries, an energetically favorable nonstoichiometric grain boundary was determined. Based on the nonstoichiometric grain boundary, we calculated the electrostatic potential and concentrations of proton and oxygen vacancy using a space charge layer model. (C) 2015 The Ceramic Society of Japan. All rights reserved. English CERAMIC SOC JAPAN-NIPPON SERAMIKKUSU KYOKAI TOTAL-ENERGY CALCULATIONS DOPED BARIUM ZIRCONATE CATION NONSTOICHIOMETRY PROTON CONDUCTIVITY Study of Sigma 3 BaZrO3 (210)[001] tilt grain boundaries using density functional theory and a space charge layer model Article 10.2109/jcersj2.123.245 1 JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, v.123, no.1436, pp.245 - 249 JOURNAL OF THE CERAMIC SOCIETY OF JAPAN 123 1436 245 249 scie scopus 000352575200015 2-s2.0-84926208030 Materials Science, Ceramics Materials Science Article TOTAL-ENERGY CALCULATIONS DOPED BARIUM ZIRCONATE CATION NONSTOICHIOMETRY PROTON CONDUCTIVITY Nonstoichiometric grain boundary Density functional theory Grain boundary energy Space charge layer