Landau theory and giant room-temperature barocaloric effect in MF3 metal trifluorides

Corrales-Salazar, A.; Brierley, R. T.; Littlewood, P. B.; Guzmán-Verri, G. G.

doi:10.1103/PhysRevMaterials.1.053601

Title: Landau theory and giant room-temperature barocaloric effect in $M F_{3}$ metal trifluorides

Journal Article · Tue Oct 17 00:00:00 EDT 2017 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.1.053601· OSTI ID:1411962

Corrales-Salazar, A. ^[1]; Brierley, R. T. ^[2]; Littlewood, P. B. ^[3]; Guzmán-Verri, G. G. ^[1]

Univ. of Costa Rica, San Jose (Costa Rica)
Yale Univ., New Haven, CT (United States)
Univ. of Chicago, IL (United States)

The structural phase transitions of MF₃ (M = Al, Cr, V, Fe, Ti, Sc) metal trifluorides are studied within a simple Landau theory consisting of tilts of rigid MF₆ octahedra associated with soft antiferrodistortive optic modes that are coupled to long-wavelength strain generating acoustic phonons. We calculate the temperature and pressure dependence of several quantities such as the spontaneous distortions, volume expansion, and shear strains as well as T - P phase diagrams. By contrasting our model to experiments we quantify the deviations from mean-field behavior and find that the tilt fluctuations of the MF₆ octahedra increase with metal cation size. We apply our model to predict giant barocaloric effects in Sc-substituted TiF₃ of up to about 15 JK^-1 kg^-1 for modest hydrostatic compressions of 0.2GPa. The effect extends over a wide temperature range of over 140K (including room temperature) due to a large predicted rate, dT_c/dP = 723K GPa^-1, which exceeds those of typical barocaloric materials. Our results suggest that open lattice frameworks such as the trifluorides are an attractive platform to search for giant barocaloric effects.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1411962

Alternate ID(s):: OSTI ID: 1399808

Journal Information:: Physical Review Materials, Vol. 1, Issue 5; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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