Improving the Functional Control of Aged Ferroelectrics Using Insights from Atomistic Modeling

We provide a fundamental insight into the microscopic mechanisms of the aging processes. Using large-scale molecular dynamics simulations of the prototypical ferroelectric material PbTiO3, we demonstrate that the experimentally observed aging phenomena can be reproduced from intrinsic interactions of defect dipoles related to dopant-vacancy associates, even in the absence of extrinsic effects. We show that variation of the dopant concentration modifies the material's hysteretic response. We identify a universal method to reduce loss and tune the electromechanical properties of inexpensive ceramics for efficient technologies.