Overview

Project B03 aims at modelling how dopant distributions can affect microstructural characteristics and thus the properties of functional perovskite ceramics. The project is bridging the gap between the projects determining the electronic structure properties and the projects studying effects on the microstructure. Specifically, an electro-chemo-mechanical phase-field model of grain growth is developed for the study of microstructural evolution of perovskites, as represented by doped BaTiO3. The formation mechanisms of GB segregation and second phases, other micro¬structure features and particularly their dependency on the dopants and the Fermi energy limits shall be revealed.