Oxygen vacancy segregation in grain boundaries of BaZrO3 using interatomic potentials
Artikel i vetenskaplig tidskrift, 2013

We have used classical interatomic potentials to determine the structure, interface energy and oxygen vacancy segregation energies of eight different grain boundaries (GBs) in BaZrO3 with tilt axis [-110]. Two of these have been studied previously with density functional theory and the agreement is satisfactory. The results suggest that oxygen vacancies prefer to reside near the boundary interface for all these GBs. The minimum segregation energies range between −1.86 eV and −0.57 eV, and the typical core width is about 10 Å. The resulting depletion layers have been evaluated using a thermodynamic space-charge model. Space-charge potential barriers between 0.2 and 0.8 eV were obtained with dopant concentrations of 5% and 10%.

Oxygen vacancy segregation

Grain boundary

BaZrO3

Space-charge model

Interatomic potential

Författare

Anders Lindman

Chalmers, Teknisk fysik, Material- och ytteori

Edit Ahlberg Helgee

Chalmers, Teknisk fysik, Material- och ytteori

Joakim Nyman

Chalmers, Teknisk fysik, Material- och ytteori

Göran Wahnström

Chalmers, Teknisk fysik, Material- och ytteori

Solid State Ionics

0167-2738 (ISSN)

Vol. 230 C 27-31

Drivkrafter

Hållbar utveckling

Styrkeområden

Energi

Materialvetenskap

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

Ämneskategorier

Den kondenserade materiens fysik

DOI

10.1016/j.ssi.2012.07.001