A First-Principles Study on the Dynamic Behavior and Electromechanical Response of Lead Zirconate Titanate Solid-Solutions

Piezoelectric materials are used as power sources in pulsed power applications. The objective of this work is to gain insights into the fundamental pressure-induced behavior and electromechanical response of lead zirconate titanate (PZT) solid-solutions. More specifically, we aim to establish the basis for an accurate, physics-based material model that enables rapid and robust optimization of PZT-based materials for desirable performance outcomes. Established ab-initio methods are used to interrogate and understand the dynamic behavior of PZT as a function of composition (50/50, 65/35, 80/20, 95/5) and dopants (La, Nb) to overcome the costly and time-consuming experimental methodologies. New cold curves for pure and doped single-crystal PZT are obtained as the reference equation-of-state (EOS). A negligible change in the pressure responses was observed for the systems and strains studied. Dielectric and piezoelectric responses of pure and doped single-crystal PZT were also calculated as a function of pressure. For undoped PZT, there is a clear and orderly pressure and composition dependence. For doped PZT, there is a significant increase in the responses, but the behavior is disordered and inconclusive.