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arXiv · 1309.1727

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

Rickard Armiento·Boris Kozinsky·Geoffroy Hautier·Marco Fornari·Gerbrand Ceder
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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.

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Rickard Armiento, Boris Kozinsky, Geoffroy Hautier, Marco Fornari, Gerbrand Ceder. 2013-09-06. High-Throughput Screening of Perovskite Alloys for Piezoelectric Performance and Formability. https://doi.org/10.1103/physrevb.89.134103

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