Screening Fluoride Perovskites for use in Piezoelectrics using High-throughput Calculations.

The search for good piezoelectric materials without toxic elements such as lead is an active area of research. The high-performance piezoelectric lead zirconate titanate relies on the presence of a morphotropic phase boundary (MPB) in the composition-temperature phase diagram where the macroscopic polarization vector quasi continuously changes direction and/or magnitude, often coupled to a distinct softening of the corresponding elastic constants. A method to design materials that facilitates an MPB is to alloy two systems with different structural configuration in their respective ground states. The combination of the systems may then exhibit a desired MPB at some composition ratio between the two endpoint systems.

This talk presents a computational large-scale investigation of candidate perovskite alloys for potential use in high-performance piezoelectrics by first screening for viable endpoint systems, and then investigating promising alloys.