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Theoretical and Experimental Study of CaMgSi Thermoelectric Properties

[Image: see text] Pure CaMgSi was successfully synthesized by mechanical milling, followed by spark plasma sintering. Rietveld refinement was used to calculate the structural parameters, where a crystallite size (D(XRD)) of 79 nm was estimated. This value was confirmed by the Williamson–Hall analysi...

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Autores principales: Ponce-Ruiz, Jesus L. A., Ishizuka, Seiya, Todaka, Yoshikazu, Yamada, Yuki, Serrato, Armando Reyes, Herrera-Ramirez, J. M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9096820/
https://www.ncbi.nlm.nih.gov/pubmed/35571770
http://dx.doi.org/10.1021/acsomega.1c07307
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author Ponce-Ruiz, Jesus L. A.
Ishizuka, Seiya
Todaka, Yoshikazu
Yamada, Yuki
Serrato, Armando Reyes
Herrera-Ramirez, J. M.
author_facet Ponce-Ruiz, Jesus L. A.
Ishizuka, Seiya
Todaka, Yoshikazu
Yamada, Yuki
Serrato, Armando Reyes
Herrera-Ramirez, J. M.
author_sort Ponce-Ruiz, Jesus L. A.
collection PubMed
description [Image: see text] Pure CaMgSi was successfully synthesized by mechanical milling, followed by spark plasma sintering. Rietveld refinement was used to calculate the structural parameters, where a crystallite size (D(XRD)) of 79 nm was estimated. This value was confirmed by the Williamson–Hall analysis. Transmission electron microscopy was used to analyze the microstructure, revealing the presence of extensive interfaces, nanoparticles, and a high crystallinity. First-principles calculations were performed with the WIEN2k package, finding a band gap of 0.27 eV. The thermoelectric properties were determined combining experimental measurements and theoretical results from the BoltzTraP code. The highest value of the electronic figure of merit (ZT(e)) was 1.67 at 415 K. However, when the lattice thermal contribution (k(L)) is considered, the highest value of the figure of merit (ZT) was 0.144 at 644 K.
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spelling pubmed-90968202022-05-13 Theoretical and Experimental Study of CaMgSi Thermoelectric Properties Ponce-Ruiz, Jesus L. A. Ishizuka, Seiya Todaka, Yoshikazu Yamada, Yuki Serrato, Armando Reyes Herrera-Ramirez, J. M. ACS Omega [Image: see text] Pure CaMgSi was successfully synthesized by mechanical milling, followed by spark plasma sintering. Rietveld refinement was used to calculate the structural parameters, where a crystallite size (D(XRD)) of 79 nm was estimated. This value was confirmed by the Williamson–Hall analysis. Transmission electron microscopy was used to analyze the microstructure, revealing the presence of extensive interfaces, nanoparticles, and a high crystallinity. First-principles calculations were performed with the WIEN2k package, finding a band gap of 0.27 eV. The thermoelectric properties were determined combining experimental measurements and theoretical results from the BoltzTraP code. The highest value of the electronic figure of merit (ZT(e)) was 1.67 at 415 K. However, when the lattice thermal contribution (k(L)) is considered, the highest value of the figure of merit (ZT) was 0.144 at 644 K. American Chemical Society 2022-04-28 /pmc/articles/PMC9096820/ /pubmed/35571770 http://dx.doi.org/10.1021/acsomega.1c07307 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Ponce-Ruiz, Jesus L. A.
Ishizuka, Seiya
Todaka, Yoshikazu
Yamada, Yuki
Serrato, Armando Reyes
Herrera-Ramirez, J. M.
Theoretical and Experimental Study of CaMgSi Thermoelectric Properties
title Theoretical and Experimental Study of CaMgSi Thermoelectric Properties
title_full Theoretical and Experimental Study of CaMgSi Thermoelectric Properties
title_fullStr Theoretical and Experimental Study of CaMgSi Thermoelectric Properties
title_full_unstemmed Theoretical and Experimental Study of CaMgSi Thermoelectric Properties
title_short Theoretical and Experimental Study of CaMgSi Thermoelectric Properties
title_sort theoretical and experimental study of camgsi thermoelectric properties
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9096820/
https://www.ncbi.nlm.nih.gov/pubmed/35571770
http://dx.doi.org/10.1021/acsomega.1c07307
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