Campus Units

Materials Science and Engineering, Ames Laboratory

Document Type

Article

Publication Version

Accepted Manuscript

Publication Date

9-25-2019

Journal or Book Title

Journal of Alloys and Compounds

Volume

802

First Page

712

Last Page

722

DOI

10.1016/j.jallcom.2019.06.150

Abstract

Reversible, diffusionless, first-order solid-solid phase transitions accompanied by caloric effects are critical for applications in the solid-state cooling and heat-pumping devices. Accelerated discovery of caloric materials requires reliable but faster estimators for predictions and high-throughput screening of system-specific dominant caloric contributions. We assess reliability of the computational methods that provide thermodynamic properties in relevant solid phases at or near a phase transition. We test the methods using the well-studied B2 FeRh alloy as a “fruit fly” in such a materials genome discovery, as it exhibits a metamagnetic transition which generates multicaloric (magneto-, elasto-, and baro-caloric) responses. For lattice entropy contributions, we find that the commonly-used linear-response and small-displacement phonon methods are invalid near instabilities that arise from the anharmonicity of atomic potentials, and we offer a more reliable and precise method for calculating lattice entropy at a fixed temperature. Then, we apply a set of reliable methods and estimators to the metamagnetic transition in FeRh (predicted 346 +/- 12 K, observed 353 +/- 1 K) and calculate the associated caloric properties, such as isothermal entropy and isentropic temperature changes.

Comments

This is a manuscript of an article published as Zarkevich, Nikolai A., and Duane D. Johnson. "Reliable thermodynamic estimators for screening caloric materials." Journal of Alloys and Compounds 802 (2019): 712-722. DOI: 10.1016/j.jallcom.2019.06.150. Posted with permission.

Creative Commons License

Creative Commons Attribution-Noncommercial-No Derivative Works 4.0 License
This work is licensed under a Creative Commons Attribution-Noncommercial-No Derivative Works 4.0 License.

Copyright Owner

Elsevier B.V.

Language

en

File Format

application/pdf

Available for download on Tuesday, June 15, 2021

Published Version

Included in

Metallurgy Commons

Share

COinS