Oxygen vacancy segregation and space-charge effects in grain boundaries of dry and hydrated BaZrO3

Details Oxygen vacancy segregation and space-charge effects in grain boundaries of dry and hydrated BaZrO3 Oxygen vacancy segregation and space-charge effects in grain boundaries of dry and hydrated BaZrO3

2012-02-21

arxiv.org/abs/1202.4570v1

Appl. Phys. Lett. 100, 061903 (2012)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1063/1.3681169

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 core vacancy concentrations and electrostatic potential barriers resulting from different vacancy segregation energies are evaluated. Density-functional calculations on vacancy segregation to the mirror-symmetric \Sigma 3 (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.

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