title: Defect chemistry of a BaZrO3 Σ3 (111) grain boundary by first principles calculations and space-charge theory.
abstract: Defect calculations from density functional theory are implemented with space-charge theory models to describe the equilibrium defect chemistry of a Σ3 (111) symmetric tilt boundary in BaZrO(3). As such, the space-charge potential and the concentrations of , , , NH and  in the bulk, core and space-charge regions of the interface are calculated as a function of temperature and atmospheric conditions. Our results show that the core will be predominated by  under hydrating conditions and that the space-charge potential increases with water vapor pressure. Under nitriding conditions, , NH and  will predominate the core in different temperature regimes and effects of these defects on the space-charge properties are discussed.
authors.affiliation: Department of Chemistry, University of Oslo, Centre for Materials Science and Nanotechnology, FERMiO, Gaustadalléen 21, NO-0349 Oslo, Norway.
authors.forename: Jonathan M
authors.initials: JM
authors.lastname: Polfus
authors.forename: Kazuaki
authors.initials: K
authors.lastname: Toyoura
authors.forename: Fumiyasu
authors.initials: F
authors.lastname: Oba
authors.forename: Isao
authors.initials: I
authors.lastname: Tanaka
authors.forename: Reidar
authors.initials: R
authors.lastname: Haugsrud