Campus Units

Materials Science and Engineering, Ames Laboratory

Document Type


Publication Version

Accepted Manuscript

Publication Date


Journal or Book Title

Journal of Alloys and Compounds




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 K, observed K) and calculate the associated caloric properties, such as isothermal entropy and isentropic temperature changes.


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 (2019). 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.



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Available for download on Tuesday, June 15, 2021

Published Version

Included in

Metallurgy Commons