Effect of zinc oxide as a sintering aid on proton migration across Σ5 (310)/ tilt grain boundary of barium zirconate
- Effect of zinc oxide as a sintering aid on proton migration across Σ5 (310)/ tilt grain boundary of barium zirconate
- 김대희; 김병국; 김영철
- Protonic Ceramics; SOFC; PCFC; barium zirconate; Grain boundary; Zinc oxide; Density functional theory
- Issue Date
- Journal of electroceramics
- VOL 30, NO 1-2, 19-23
- The effect of zinc oxide as a sintering aid on proton migration across a barium zirconate super cell with a Σ5 (310)/ 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.
- Appears in Collections:
- KIST Publication > Article
- Files in This Item:
There are no files associated with this item.
- RIS (EndNote)
- XLS (Excel)
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.