Thermal Expansion and Rattling Behavior of Gd-filled Co4Sb12 Skutterudite Determined by High-Resolution Synchrotron X-Ray Diffraction

J. E. Rodrigues; Javier Gainza; Federico Serrano-Sánchez; Romualdo S. Silva Jr; Catherine Dejoie; Norbert M. Nemes; Oscar J. Dura; Jose Luis Martinez; José Antonio Alonso

doi:10.20944/preprints202211.0389.v1

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preprints.org > chemistry and materials science > materials science and technology > doi: 10.20944/preprints202211.0389.v1

Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Thermal Expansion and Rattling Behavior of Gd-filled Co₄Sb₁₂ Skutterudite Determined by High-Resolution Synchrotron X-Ray Diffraction

J. E. Rodrigues

^* ,

Javier Gainza

Federico Serrano-Sánchez

Version 1 : Received: 16 November 2022 / Approved: 21 November 2022 / Online: 21 November 2022 (11:48:31 CET)

A peer-reviewed article of this Preprint also exists.

Rodrigues, J.E.F.S.; Gainza, J.; Serrano-Sánchez, F.; Silva, R.S., Jr.; Dejoie, C.; Nemes, N.M.; Dura, O.J.; Martínez, J.L.; Alonso, J.A. Thermal Expansion and Rattling Behavior of Gd-Filled Co₄Sb₁₂ Skutterudite Determined by High-Resolution Synchrotron X-ray Diffraction. Materials 2023, 16, 370. Rodrigues, J.E.F.S.; Gainza, J.; Serrano-Sánchez, F.; Silva, R.S., Jr.; Dejoie, C.; Nemes, N.M.; Dura, O.J.; Martínez, J.L.; Alonso, J.A. Thermal Expansion and Rattling Behavior of Gd-Filled Co4Sb12 Skutterudite Determined by High-Resolution Synchrotron X-ray Diffraction. Materials 2023, 16, 370.

Abstract

In this work, Gd-filled skutterudite GdxCo4Sb12 has been prepared in one-step method under high-pressure conditions in a piston-cylinder press at 3.5 GPa and moderate temperature of 800 °C. A detailed structural characterization was performed using synchrotron X-ray diffraction (SXRD), revealing a filling fraction of x = 0.066(4) and an average <Gd–Sb> bond length of 3.3499(3) Å. The lattice thermal expansion accessed via temperature-dependent SXRD led to a precise determination of a Debye temperature of 322(3) K, from the fitting of the unit-cell volume expansion using the second order Grüneisen approximation. Such parameter, when evaluated from the mean square displacements of Co and Sb, displayed a value of 265(2) K, meaning that the application of the harmonic Debye theory underestimates the Debye temperature in skutterudites. Regarding the Gd atom, its intrinsic disorder value is ~5× and ~25× higher than those of Co and Sb, respectively, denoting that Gd has a strong rattling behavior with an Einstein temperature of θE = 67(2) K. As a result, an ultra-low thermal conductivity of ~0.89 W/m·K at 773 K was obtained, leading to a thermoelectric efficiency zT of ~0.5 at 673 K.

Keywords

skutterudites; CoSb3; thermal expansion; rattling effect; thermoelectrics

Subject

Chemistry and Materials Science, Materials Science and Technology

Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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