Kim, Dae-Hee Kim, Byung-Kook Kim, Yeong-Cheol 2024-01-20T12:33:43Z 2024-01-20T12:33:43Z 2021-09-04 2013-04 1385-3449 https://pubs.kist.re.kr/handle/201004/128213 The effect of zinc oxide as a sintering aid on proton migration across a barium zirconate super cell with a I 5 pound (310)/[001] tilt grain boundary was investigated using density functional theory. The proton was trapped by high energy barriers in the range of 1.28-1.49 eV near the zinc ion that was substituted for a zirconium ion at the grain boundary. However, there were available pathways for proton migration across the grain boundary away from the zinc ion with relatively low energy barriers in the range of 0.61-0.78 eV. Therefore, the zinc ion located at the grain boundary did not affect the energy barrier for proton migration, although the number of mobile protons could decrease as a result of being trapped near the zinc ion. English SPRINGER TOTAL-ENERGY CALCULATIONS CONDUCTIVITY BAZRO3 SOLUBILITY DIFFUSION Effect of zinc oxide as a sintering aid on proton migration across Sigma 5 (310)/[001] tilt grain boundary of barium zirconate Article 10.1007/s10832-012-9697-4 1 JOURNAL OF ELECTROCERAMICS, v.30, no.1-2, pp.19 - 23 JOURNAL OF ELECTROCERAMICS 30 1-2 19 23 scie scopus 000316349600005 2-s2.0-84875267382 Materials Science, Ceramics Materials Science Article; Proceedings Paper TOTAL-ENERGY CALCULATIONS CONDUCTIVITY BAZRO3 SOLUBILITY DIFFUSION Proton conductor Barium zirconate Grain boundary Zinc oxide Density functional theory