Towards Atomic Level Design of Non-linear Ferroelectric Fillers in Polymer Composites

Abstract

To study the polarization characteristics of polymer/ferroelectric composites when applied to electrical insulation in power equipment, we develop a first-principles based empirical parameter free multi-scale modeling approach. In addition experiments are carried out to obtain the polarization-electric field (P-E) hysteresis loop of a commercial BaTiO₃ single crystal. It is shown that the proposed computational model can successfully reproduce the experimental P-E loop when the domain wall motion is taken into account. The results strongly indicate that the domain wall motion is crucial for describing the P-E characteristics of ferroelectric fillers when used under low electric field (< 10 kV/mm) with long time scales (> 1 µs).