Oxygen vacancy segregation and space-charge effects in grain boundaries of dry and hydrated BaZrO3
Journal article, 2012

A space-charge model is applied to describe the equilibrium effects of segregation of double-donor oxygen vacancies to grain boundaries in dry and wet acceptor-doped samples of the perovskite oxide BaZrO3. The grain boundary (GB) core vacancy concentrations and electrostatic potential barriers resulting from different vacancy segregation energies were evaluated. Density-functional calculations on vacancy segregation to the mirror-symmetric Σ3 (112) [-110] tilt grain boundary are also presented. Our results indicate that oxygen vacancy segregation can be responsible for the low grain boundary proton conductivity in BaZrO3 reported in the literature.


Joakim Nyman

Chalmers, Applied Physics, Materials and Surface Theory

Edit Ahlberg Helgee

Chalmers, Applied Physics, Materials and Surface Theory

Göran Wahnström

Chalmers, Applied Physics, Materials and Surface Theory

Applied Physics Letters

0003-6951 (ISSN) 1077-3118 (eISSN)

Vol. 100 6 061903- 061903

Driving Forces

Sustainable development

Subject Categories

Other Engineering and Technologies not elsewhere specified

Areas of Advance


Materials Science


C3SE (Chalmers Centre for Computational Science and Engineering)



More information