Unveiling the Structural Behavior under Pressure of Filled M0.5Co4Sb12 (M = K, Sr, La, Ce, and Yb) Thermoelectric Skutterudites

Autor(es)

Rodrigues, Joao Elias F. S. ^{[1, 2]} ; Gainza, Javier ^[1] ; Serrano-Sanchez, Federico ^[1] ; Ferrer, Mateus M. ^[3] ; Fabris, Guilherme S. L. ^[4] ; Sambrano, Julio R. ^[5] ; Nemes, Norbert M. ^[6] ; Martinez, Jose L. ^[1] ; Popescu, Catalin ^[7] ; Alonso, Jose A. ^[1]

Afiliação do(s) autor(es)

^[1] CSIC, Inst Ciencia Mat Madrid, E-28049 Madrid - Spain

^[2] European Synchrotron Radiat Facil, ESRF, F-38000 Grenoble - France

^[3] Univ Fed Pelotas, PPGCEM CDTec, CCAF, BR-96010610 Pelotas, RS - Brazil

^[4] Univ Fed Rio Grande do Norte, Dept Mat Engn, Mat Sci & Engn Postgrad Program, BR-59078970 Natal, RN - Brazil

^[5] Sao Paulo State Univ, Modeling & Mol Simulat Grp, BR-17030360 Bauru, SP - Brazil

^[6] Univ Complutense Madrid, Dept Fis Mat, E-28040 Madrid - Spain

^[7] CELLS Alba Synchrotron, E-08290 Barcelona - Spain

• Tipo de documento: Artigo Científico
• Fonte: Inorganic Chemistry; v. 60, n. 10, p. 7413-7421, MAY 17 2021.
• Citações Web of Science: 0

Resumo

Skutterudite-type compounds based on square Co4Sb12 pnictide are promising for thermoelectric application due to their good Seebeck values and high carrier mobility. Filling the 8a voids (in the cubic space group Im (3) over bar) with different elements (alkali, alkali earth, and rare earth) helps to reduce the thermal conductivity and thus increases the thermoelectric performance. A systematic characterization by synchrotron X-ray powder diffraction of different M-filled Co4Sb12 ( M = K, Sr, La, Ce, and Yb) skutterudites was carried out under high pressure in the range similar to 0-12 GPa. The isothermal equations of state (EOS) were obtained in this pressure range and the Bulk moduli (B-0) were calculated for all the filled skutterudites, yielding unexpected results. A lattice expansion due to the filler elements fails in the description of the Bulk moduli. Topochemical studies of the filler site environment exhibited a slight disturbance and an increased ionic character when the filler is incorporated. The mechanical properties by means of Bulk moduli resulted in being sensitive to the presence of filler atoms inside the skutterudite voids, being affected by the covalent/ionic exchange of the Co-Sb and Sb-Sb bonds. (AU)

• Processo FAPESP: 19/08928-9 - Modelagem e Simulações da Funcionalização de Nanotubos Porosos Inorgânicos
• Beneficiário: Julio Ricardo Sambrano
• Modalidade de apoio: Auxílio à Pesquisa - Regular