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通过高分辨率同步辐射X射线衍射测定的Gd填充CoSb方钴矿的热膨胀和颤动行为

Thermal Expansion and Rattling Behavior of Gd-Filled CoSb Skutterudite Determined by High-Resolution Synchrotron X-ray Diffraction.

作者信息

Rodrigues João E F S, Gainza Javier, Serrano-Sánchez Federico, Silva Romualdo S, Dejoie Catherine, Nemes Norbert M, Dura Oscar J, Martínez José L, Alonso José Antonio

机构信息

Instituto de Ciencia de Materiales de Madrid (ICMM), Consejo Superior de Investigaciones Científicas, Sor Juana Inés de la Cruz 3, E-28049 Madrid, Spain.

European Synchrotron Radiation Facility (ESRF), 71 Avenue des Martyrs, 38000 Grenoble, France.

出版信息

Materials (Basel). 2022 Dec 30;16(1):370. doi: 10.3390/ma16010370.

DOI:10.3390/ma16010370
PMID:36614710
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9822039/
Abstract

In this work, Gd-filled skutterudite GdxCo4Sb12 was prepared using one step method under high pressure in a piston-cylinder-based 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 = 0.033(2) 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. This parameter, when evaluated through 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 was ~5× and ~25× higher than those of the 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.

摘要

在本工作中，采用一步法在基于活塞 - 圆筒的压力机中于3.5 GPa的高压和800 °C的适中温度下制备了填充钆的方钴矿GdxCo4Sb12。使用同步加速器X射线衍射（SXRD）进行了详细的结构表征，结果显示填充率x = 0.033(2)，平均<Gd−Sb>键长为3.3499(3) Å。通过与温度相关的SXRD获得的晶格热膨胀，利用二阶格林爱森近似对方晶胞体积膨胀进行拟合，从而精确确定了德拜温度为322(3) K。通过Co和Sb的均方位移评估该参数时，其值为265(2) K，这意味着应用谐波德拜理论低估了方钴矿中的德拜温度。关于钆原子，其本征无序值分别比Co和Sb的本征无序值高约5倍和约25倍，这表明钆具有强烈的晃动行为，爱因斯坦温度θE = 67(2) K。结果，在773 K时获得了0.89 W/m·K的超低热导率，在673 K时热电效率zT为0.5。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8049/9822039/d48705a7d27d/materials-16-00370-g008.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8049/9822039/77b59696a485/materials-16-00370-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8049/9822039/d48705a7d27d/materials-16-00370-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8049/9822039/50ee1b47070d/materials-16-00370-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8049/9822039/41dfabd9bc43/materials-16-00370-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8049/9822039/d67cddd03f5e/materials-16-00370-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8049/9822039/840b9ed899cd/materials-16-00370-g004.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8049/9822039/ba1cf210595d/materials-16-00370-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8049/9822039/77b59696a485/materials-16-00370-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8049/9822039/d48705a7d27d/materials-16-00370-g008.jpg

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