Publication Date

6-15-2019

Department

Ames Laboratory; Materials Science and Engineering; Chemical and Biological Engineering; Physics and Astronomy

Campus Units

Ames Laboratory, Materials Science and Engineering, Chemical and Biological Engineering, Physics and Astronomy

OSTI ID+

1542936

Report Number

IS-J 9957

DOI

10.1016/j.jallcom.2019.06.150

Journal Title

Journal of Alloys and Compounds

Volume Number

802

First Page

712

Last Page

722

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.

DOE Contract Number(s)

AC02-07CH11358

Language

en

Department of Energy Subject Categories

36 MATERIALS SCIENCE

Publisher

Iowa State University Digital Repository, Ames IA (United States)

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