Kim, Dae-Hee Kim, Byung-Kook Kim, Yeong-Cheol 2024-01-20T15:02:11Z 2024-01-20T15:02:11Z 2021-09-04 2012-04-16 0167-2738 https://pubs.kist.re.kr/handle/201004/129329 The energy barriers for proton migration in polycrystalline yttrium-doped barium zirconate were investigated using density functional theory. The Sigma 5 (310)/[001] tilt grain boundary was constructed by attaching two (310) planes along the [001] direction, and replacing a Zr ion with an Y ion. In the thus-prepared super cell, the energy barriers for the transfer of the proton across the grain boundary were calculated. The energy barriers for proton migration up to the grain boundary within a single grain, which is the combination of the transfer and rotation of the proton, were also calculated. The most plausible pathway for proton migration from one grain to an adjacent grain across the Sigma 5 (310)/[001] tilt grain boundary required an energy barrier of 0.72 eV. (c) 2011 Elsevier B.V. All rights reserved. English ELSEVIER ATOMIC-STRUCTURE ELECTRICAL BARRIERS CONDUCTIVITY OXIDES Energy barriers for proton migration in yttrium-doped barium zirconate super cell with Sigma 5 (310)/[001] tilt grain boundary Article 10.1016/j.ssi.2011.05.016 1 SOLID STATE IONICS, v.213, pp.18 - 21 SOLID STATE IONICS 213 18 21 scie scopus 000303636900005 2-s2.0-84859425753 Chemistry, Physical Physics, Condensed Matter Chemistry Physics Article; Proceedings Paper ATOMIC-STRUCTURE ELECTRICAL BARRIERS CONDUCTIVITY OXIDES Yttrium-doped barium zirconate Sigma 5 tilt grain boundary Proton migration Density functional theory