High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability
Name
Armiento-2014-High-throughput screening.pdf
Size
1.07 MB
Format
Adobe PDF
Checksum (MD5)
795c8c810dc80df46bf983965d9de58e
Author(s)
Armiento, Rickard R.
Kozinsky, Boris
Hautier, Geoffroy
Fornari, Marco
Ceder, Gerbrand
Date Issued
April 2014
Journal
Physical Review B
Publisher
American Physical Society
Citation
Armiento, R., B. Kozinsky, G. Hautier, M. Fornari, and G. Ceder. “High-Throughput Screening of Perovskite Alloys for Piezoelectric Performance and Thermodynamic Stability.” Phys. Rev. B 89, no. 13 (April 2014). ©2014 American Physical Society.
Version
Final published version
Abstract
We screen a large chemical space of perovskite alloys for systems with optimal 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 an MPB and suggests a few others 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.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
Terms of Use
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1103/PhysRevB.89.134103
