Journal
JOURNAL OF ALLOYS AND COMPOUNDS
Volume 802, Issue -, Pages 712-722Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2019.06.150
Keywords
caloric; Thermodynamic; Metamagnetic; Phase transformation; FeRh
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Funding
- U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division
- U.S. DOE [DE-AC02-07CH11358]
- U.S. DOE, Advanced Manufacturing Office of the Office of Energy Efficiency and Renewable Energy through CaloriCool(TM) the Caloric Materials Consortium
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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. (C) 2019 Elsevier B.V. All rights reserved.
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