Thermal expansion and rattling behavior of Gd-filled Co_(4)Sb_(12) skutterudite determined by high-resolution synchrotron x-ray diffraction

In this work, Gd-filled skutterudite Gd_(x)Co_(4)Sb_(12) was prepared using one step method under high pressure in a piston-cylinder-based press at 3.5 GPa and moderate temperature of 800 degrees C. A detailed structural characterization was performed using synchrotron X-ray diffraction (SXRD), reve...

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Autores: Rodrigues, Joao Elias F. S., Gainza, Javier, Serrano Sánchez, Federico, Silva, Romualdo S., Dejoie, Catherine, Nemes, Norbert Marcel, Dura, Óscar J., Martínez, José Luis, Alonso, José Antonio
Tipo de recurso: artículo
Fecha de publicación:2023
País:España
Institución:Universidad Complutense de Madrid (UCM)
Repositorio:Docta Complutense
Idioma:inglés
OAI Identifier:oai:docta.ucm.es:20.500.14352/73236
Acceso en línea:https://hdl.handle.net/20.500.14352/73236
Access Level:acceso abierto
Palabra clave:538.9
Enhanced thermoelectric performance
Conductivity reduction
Crystal-structure
Pressure
Convergence
Power
La
skutterudites
CoSb_(3)
Thermal expansion
Rattling effect
Thermoelectrics
Física de materiales
Física del estado sólido
2211 Física del Estado Sólido
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oai_identifier_str oai:docta.ucm.es:20.500.14352/73236
network_acronym_str ES
network_name_str España
repository_id_str
spelling Thermal expansion and rattling behavior of Gd-filled Co_(4)Sb_(12) skutterudite determined by high-resolution synchrotron x-ray diffractionRodrigues, Joao Elias F. S.Gainza, JavierSerrano Sánchez, FedericoSilva, Romualdo S.Dejoie, CatherineNemes, Norbert MarcelDura, Óscar J.Martínez, José LuisAlonso, José Antonio538.9Enhanced thermoelectric performanceConductivity reductionCrystal-structurePressureConvergencePowerLaskutteruditesCoSb_(3)Thermal expansionRattling effectThermoelectricsFísica de materialesFísica del estado sólido2211 Física del Estado SólidoIn this work, Gd-filled skutterudite Gd_(x)Co_(4)Sb_(12) was prepared using one step method under high pressure in a piston-cylinder-based press at 3.5 GPa and moderate temperature of 800 degrees 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 bond length of 3.3499(3) angstrom. 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 Gruneisen 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 similar to 5x and similar to 25x higher than those of the Co and Sb, respectively, denoting that Gd has a strong rattling behavior with an Einstein temperature of theta(E) = 67(2) K. As a result, an ultra-low thermal conductivity of 0.89 W/m center dot K at 773 K was obtained, leading to a thermoelectric efficiency zT of 0.5 at 673 K.MDPI AGUniversidad Complutense de Madrid20232023-01-0120232023-01-01journal articlehttp://purl.org/coar/resource_type/c_6501info:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/20.500.14352/73236reponame:Docta Complutenseinstname:Universidad Complutense de Madrid (UCM)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2Atribución 3.0 Españahttps://creativecommons.org/licenses/by/3.0/es/info:eu-repo/semantics/openAccessoai:docta.ucm.es:20.500.14352/732362026-06-02T12:44:21Z
dc.title.none.fl_str_mv Thermal expansion and rattling behavior of Gd-filled Co_(4)Sb_(12) skutterudite determined by high-resolution synchrotron x-ray diffraction
title Thermal expansion and rattling behavior of Gd-filled Co_(4)Sb_(12) skutterudite determined by high-resolution synchrotron x-ray diffraction
spellingShingle Thermal expansion and rattling behavior of Gd-filled Co_(4)Sb_(12) skutterudite determined by high-resolution synchrotron x-ray diffraction
Rodrigues, Joao Elias F. S.
538.9
Enhanced thermoelectric performance
Conductivity reduction
Crystal-structure
Pressure
Convergence
Power
La
skutterudites
CoSb_(3)
Thermal expansion
Rattling effect
Thermoelectrics
Física de materiales
Física del estado sólido
2211 Física del Estado Sólido
title_short Thermal expansion and rattling behavior of Gd-filled Co_(4)Sb_(12) skutterudite determined by high-resolution synchrotron x-ray diffraction
title_full Thermal expansion and rattling behavior of Gd-filled Co_(4)Sb_(12) skutterudite determined by high-resolution synchrotron x-ray diffraction
title_fullStr Thermal expansion and rattling behavior of Gd-filled Co_(4)Sb_(12) skutterudite determined by high-resolution synchrotron x-ray diffraction
title_full_unstemmed Thermal expansion and rattling behavior of Gd-filled Co_(4)Sb_(12) skutterudite determined by high-resolution synchrotron x-ray diffraction
title_sort Thermal expansion and rattling behavior of Gd-filled Co_(4)Sb_(12) skutterudite determined by high-resolution synchrotron x-ray diffraction
dc.creator.none.fl_str_mv Rodrigues, Joao Elias F. S.
Gainza, Javier
Serrano Sánchez, Federico
Silva, Romualdo S.
Dejoie, Catherine
Nemes, Norbert Marcel
Dura, Óscar J.
Martínez, José Luis
Alonso, José Antonio
author Rodrigues, Joao Elias F. S.
author_facet Rodrigues, Joao Elias F. S.
Gainza, Javier
Serrano Sánchez, Federico
Silva, Romualdo S.
Dejoie, Catherine
Nemes, Norbert Marcel
Dura, Óscar J.
Martínez, José Luis
Alonso, José Antonio
author_role author
author2 Gainza, Javier
Serrano Sánchez, Federico
Silva, Romualdo S.
Dejoie, Catherine
Nemes, Norbert Marcel
Dura, Óscar J.
Martínez, José Luis
Alonso, José Antonio
author2_role author
author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv Universidad Complutense de Madrid
dc.subject.none.fl_str_mv 538.9
Enhanced thermoelectric performance
Conductivity reduction
Crystal-structure
Pressure
Convergence
Power
La
skutterudites
CoSb_(3)
Thermal expansion
Rattling effect
Thermoelectrics
Física de materiales
Física del estado sólido
2211 Física del Estado Sólido
topic 538.9
Enhanced thermoelectric performance
Conductivity reduction
Crystal-structure
Pressure
Convergence
Power
La
skutterudites
CoSb_(3)
Thermal expansion
Rattling effect
Thermoelectrics
Física de materiales
Física del estado sólido
2211 Física del Estado Sólido
description In this work, Gd-filled skutterudite Gd_(x)Co_(4)Sb_(12) was prepared using one step method under high pressure in a piston-cylinder-based press at 3.5 GPa and moderate temperature of 800 degrees 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 bond length of 3.3499(3) angstrom. 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 Gruneisen 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 similar to 5x and similar to 25x higher than those of the Co and Sb, respectively, denoting that Gd has a strong rattling behavior with an Einstein temperature of theta(E) = 67(2) K. As a result, an ultra-low thermal conductivity of 0.89 W/m center dot K at 773 K was obtained, leading to a thermoelectric efficiency zT of 0.5 at 673 K.
publishDate 2023
dc.date.none.fl_str_mv 2023
2023-01-01
2023
2023-01-01
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/20.500.14352/73236
url https://hdl.handle.net/20.500.14352/73236
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Atribución 3.0 España
https://creativecommons.org/licenses/by/3.0/es/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Atribución 3.0 España
https://creativecommons.org/licenses/by/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv MDPI AG
publisher.none.fl_str_mv MDPI AG
dc.source.none.fl_str_mv reponame:Docta Complutense
instname:Universidad Complutense de Madrid (UCM)
instname_str Universidad Complutense de Madrid (UCM)
reponame_str Docta Complutense
collection Docta Complutense
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300719

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