High-Throughput Screening of Perovskite Alloys for Piezoelectric Performance and Formability

TL;DR

This paper presents a high-throughput computational approach to identify perovskite alloys with potential for high piezoelectric performance by screening for morphotropic phase boundaries and thermodynamic stability.

Contribution

It introduces an efficient interpolation-based screening method for alloy phase stability and MPB presence, extending to other perovskite systems.

Findings

Identified known MPB-hosting alloys.

Suggested new promising alloy candidates.

Validated the screening methodology for high-throughput materials discovery.

Abstract

We screen a large chemical space of perovskite alloys for systems with the right properties to accommodate a morphotropic phase boundary (MPB) in their composition-temperature phase diagram, a crucial feature for high piezoelectric performance. We start from alloy end-points previously identified in a high-throughput computational search. An interpolation scheme is used to estimate the relative energies between different perovskite distortions for alloy compositions with a minimum of computational effort. Suggested alloys are further screened for thermodynamic stability. The screening identifies alloy systems already known to host a MPB, and suggests a few new ones that may be promising candidates for future experiments. Our method of investigation may be extended to other perovskite systems, e.g., (oxy-)nitrides, and provides a useful methodology for any application of high-throughput screening of isovalent alloy systems.