Ferroelectric domain percolation in polycrystals

Ferroelectric materials possess the ability to switch between polarization states on application of external fields. This switching is facilitated via movement of domains walls and is a critical factor in the performance metrics of these materials. Hence, the interaction of domain walls with microstructural features such as grain boundaries can influence their performance. Experimentally, domain continuity has only been observed over a few grains with no information of the domain percolation length in larger polycrystals. For domain continuity to be energetically feasible, conditions of ferroelectric polarization continuity and domain wall plane matching need to be satisfied at the grain boundary. In this work, we have studied the extent of continuity of domains within modelled polycrystals. It is shown that under tighter conditions of plane matching and uncompensated polarization charge, favorable grain boundary character can have considerable impact on the domain percolation. However, when the conditions of domain continuity are relaxed, due to higher charge and geometric tolerance, domain percolation throughout the polycrystal is a likely phenomenon. It is shown that percolation of domains through a polycrystalline ferroelectric could be tailored by microstructural control of the grain boundary types and defect chemistry control of the charge compensation mechanisms. The ability to manipulate the length-scale of correlated domain wall motion may lead to new opportunities in ferroelectric functional device design. Additionally, these results can be extended to study the effect of grain boundary character on other material phenomena that involve planar interactions at grain boundaries, including ferroelastic twin boundaries and slip plane continuity.