Oxygen vacancy segregation and space-charge effects in grain boundaries of dry and hydrated BaZrO3
Artikel i vetenskaplig tidskrift, 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.

Författare

Joakim Nyman

Chalmers, Teknisk fysik, Material- och ytteori

Edit Ahlberg Helgee

Chalmers, Teknisk fysik, Material- och ytteori

Göran Wahnström

Chalmers, Teknisk fysik, Material- och ytteori

Applied Physics Letters

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

Vol. 100 061903- 061903

Drivkrafter

Hållbar utveckling

Ämneskategorier

Övrig annan teknik

Styrkeområden

Energi

Materialvetenskap

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1063/1.3681169