Theoretical Investigations of Interfaces in Electroceramic Materials

Abstract

We review some recent computer modelling studies of grain boundaries in electroceramics. The paper focusses on rutile and zinc oxide which both have electronic device applications. The computational methodologies employed in these investigations, both classical and quantum mechanical, are described. Although the number of calculations is limited, there are indications that undoped symmetrical grain boundaries in rutile and zinc oxide are not electrically active whereas doped boundaries do exhibit interface states in the band gap which will influence the electrical properties of the material.

Microstructural studies on the reoxidation behavior of Nb-doped SrTiO3 ceramics

“…al [Bristowe,20] makes breaking of crystal symmetry of the bulk at the GB responsible for the electrical properties of the GBs. According to this model a bonding sequence often changes at the GB because the grain orientation relationship between adjacent grains changes there.…”