Defect clustering in ferroelectric BaTiO3 modified with higher valence substituents was simulated by using cellular automata with electrostatic energy restriction criteria. Simulations demonstrate a clustering of charged point defects, where defect clusters were randomly distributed with respect to each other. Defect-free regions exist, whose size correlated with that of polar micro-domains observed by transmission electron microscopy.

Self-Assembly of Point Defects into Clusters and Defect-Free Regions - a Simulation Study of Higher-Valent Substituted Ferroelectric Perovskites. R.Zhang, J.F.Li, D.Viehland: Computational Materials Science, 2004, 29[1], 67-75