Phase Transitions, Chemical Expansion, and Deuteron Sites in the BaZr 0.7 Ce 0.2 Y 0.1 O 3−δ Proton Conductor

Autores
Mather, Glenn C.; Heras Juaristi, Gemma; Ritter, Clemens; Fuentes, Rodolfo Oscar; Chinelatto, Adilson L.; Pérez Coll, Domingo; Amador, Ulises
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The crystal structure of the technologically relevant, high-temperature proton conductor BaZr0.7Ce0.2Y0.1O3−δ (BZCY72) has been studied by high-resolution neutron powder diffraction performed on a deuterated sample in the temperature range 10–1173 K, complemented with synchrotron X-ray diffraction in the range RT-1173 K. A volume discontinuity on heating indicates a first-order phase transition from orthorhombic (space group Imma) to rhombohedral symmetry (R3̅c) between 85 and 150 K. A further transition to cubic symmetry (Pm3̅m) takes place at ∼570 K, indicated to be second order from the temperature dependence of the octahedral tilt angle. The stability field of the cubic phase was extended on cooling in the dehydrated state to 85 K. Expansion/contraction of the unit-cell volume on heating in low vacuum and air, respectively observed by neutron diffraction and synchrotron X-ray diffraction, was described with a point-defect model involving the temperature dependence of the water content and thermal expansion. Isotropic strain in the hydrated state is apparent on analysis of the broadening of the neutron-diffraction reflections during heating and cooling cycles. Rietveld refinement of the low-temperature neutron data and Fourier nuclear-density maps were employed to locate the deuterium position at a distance of ∼0.90 Å from the bonding oxygen at 10 K.
Fil: Mather, Glenn C.. Instituto de Ceramica y Vidrio de Madrid; España
Fil: Heras Juaristi, Gemma. Instituto de Ceramica y Vidrio de Madrid; España
Fil: Ritter, Clemens. Institut Laue Langevin; Francia
Fil: Fuentes, Rodolfo Oscar. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Chinelatto, Adilson L.. Universidade Estadual de Ponta Grossa; Brasil
Fil: Pérez Coll, Domingo. Instituto de Ceramica y Vidrio de Madrid; España
Fil: Amador, Ulises. Universidad CEU San Pablo; España
Materia
Bczy27
Proton Site
Strain Broadening
Protonic Ceramic Fuel Cell
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/46376
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/46376
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Phase Transitions, Chemical Expansion, and Deuteron Sites in the BaZr 0.7 Ce 0.2 Y 0.1 O 3−δ Proton ConductorMather, Glenn C.Heras Juaristi, GemmaRitter, ClemensFuentes, Rodolfo OscarChinelatto, Adilson L.Pérez Coll, DomingoAmador, UlisesBczy27Proton SiteStrain BroadeningProtonic Ceramic Fuel Cellhttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2The crystal structure of the technologically relevant, high-temperature proton conductor BaZr0.7Ce0.2Y0.1O3−δ (BZCY72) has been studied by high-resolution neutron powder diffraction performed on a deuterated sample in the temperature range 10–1173 K, complemented with synchrotron X-ray diffraction in the range RT-1173 K. A volume discontinuity on heating indicates a first-order phase transition from orthorhombic (space group Imma) to rhombohedral symmetry (R3̅c) between 85 and 150 K. A further transition to cubic symmetry (Pm3̅m) takes place at ∼570 K, indicated to be second order from the temperature dependence of the octahedral tilt angle. The stability field of the cubic phase was extended on cooling in the dehydrated state to 85 K. Expansion/contraction of the unit-cell volume on heating in low vacuum and air, respectively observed by neutron diffraction and synchrotron X-ray diffraction, was described with a point-defect model involving the temperature dependence of the water content and thermal expansion. Isotropic strain in the hydrated state is apparent on analysis of the broadening of the neutron-diffraction reflections during heating and cooling cycles. Rietveld refinement of the low-temperature neutron data and Fourier nuclear-density maps were employed to locate the deuterium position at a distance of ∼0.90 Å from the bonding oxygen at 10 K.Fil: Mather, Glenn C.. Instituto de Ceramica y Vidrio de Madrid; EspañaFil: Heras Juaristi, Gemma. Instituto de Ceramica y Vidrio de Madrid; EspañaFil: Ritter, Clemens. Institut Laue Langevin; FranciaFil: Fuentes, Rodolfo Oscar. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Chinelatto, Adilson L.. Universidade Estadual de Ponta Grossa; BrasilFil: Pérez Coll, Domingo. Instituto de Ceramica y Vidrio de Madrid; EspañaFil: Amador, Ulises. Universidad CEU San Pablo; EspañaAmerican Chemical Society2016-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/46376Mather, Glenn C.; Heras Juaristi, Gemma; Ritter, Clemens; Fuentes, Rodolfo Oscar; Chinelatto, Adilson L.; et al.; Phase Transitions, Chemical Expansion, and Deuteron Sites in the BaZr 0.7 Ce 0.2 Y 0.1 O 3−δ Proton Conductor; American Chemical Society; Chemistry Of Materials; 28; 12; 6-2016; 4292-42990897-4756CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/acs.chemmater.6b01095info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.chemmater.6b01095info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T12:03:57Zoai:ri.conicet.gov.ar:11336/46376instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 12:03:57.603CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Phase Transitions, Chemical Expansion, and Deuteron Sites in the BaZr 0.7 Ce 0.2 Y 0.1 O 3−δ Proton Conductor
title Phase Transitions, Chemical Expansion, and Deuteron Sites in the BaZr 0.7 Ce 0.2 Y 0.1 O 3−δ Proton Conductor
spellingShingle Phase Transitions, Chemical Expansion, and Deuteron Sites in the BaZr 0.7 Ce 0.2 Y 0.1 O 3−δ Proton Conductor
Mather, Glenn C.
Bczy27
Proton Site
Strain Broadening
Protonic Ceramic Fuel Cell
title_short Phase Transitions, Chemical Expansion, and Deuteron Sites in the BaZr 0.7 Ce 0.2 Y 0.1 O 3−δ Proton Conductor
title_full Phase Transitions, Chemical Expansion, and Deuteron Sites in the BaZr 0.7 Ce 0.2 Y 0.1 O 3−δ Proton Conductor
title_fullStr Phase Transitions, Chemical Expansion, and Deuteron Sites in the BaZr 0.7 Ce 0.2 Y 0.1 O 3−δ Proton Conductor
title_full_unstemmed Phase Transitions, Chemical Expansion, and Deuteron Sites in the BaZr 0.7 Ce 0.2 Y 0.1 O 3−δ Proton Conductor
title_sort Phase Transitions, Chemical Expansion, and Deuteron Sites in the BaZr 0.7 Ce 0.2 Y 0.1 O 3−δ Proton Conductor
dc.creator.none.fl_str_mv Mather, Glenn C.
Heras Juaristi, Gemma
Ritter, Clemens
Fuentes, Rodolfo Oscar
Chinelatto, Adilson L.
Pérez Coll, Domingo
Amador, Ulises
author Mather, Glenn C.
author_facet Mather, Glenn C.
Heras Juaristi, Gemma
Ritter, Clemens
Fuentes, Rodolfo Oscar
Chinelatto, Adilson L.
Pérez Coll, Domingo
Amador, Ulises
author_role author
author2 Heras Juaristi, Gemma
Ritter, Clemens
Fuentes, Rodolfo Oscar
Chinelatto, Adilson L.
Pérez Coll, Domingo
Amador, Ulises
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv Bczy27
Proton Site
Strain Broadening
Protonic Ceramic Fuel Cell
topic Bczy27
Proton Site
Strain Broadening
Protonic Ceramic Fuel Cell
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.5
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv The crystal structure of the technologically relevant, high-temperature proton conductor BaZr0.7Ce0.2Y0.1O3−δ (BZCY72) has been studied by high-resolution neutron powder diffraction performed on a deuterated sample in the temperature range 10–1173 K, complemented with synchrotron X-ray diffraction in the range RT-1173 K. A volume discontinuity on heating indicates a first-order phase transition from orthorhombic (space group Imma) to rhombohedral symmetry (R3̅c) between 85 and 150 K. A further transition to cubic symmetry (Pm3̅m) takes place at ∼570 K, indicated to be second order from the temperature dependence of the octahedral tilt angle. The stability field of the cubic phase was extended on cooling in the dehydrated state to 85 K. Expansion/contraction of the unit-cell volume on heating in low vacuum and air, respectively observed by neutron diffraction and synchrotron X-ray diffraction, was described with a point-defect model involving the temperature dependence of the water content and thermal expansion. Isotropic strain in the hydrated state is apparent on analysis of the broadening of the neutron-diffraction reflections during heating and cooling cycles. Rietveld refinement of the low-temperature neutron data and Fourier nuclear-density maps were employed to locate the deuterium position at a distance of ∼0.90 Å from the bonding oxygen at 10 K.
Fil: Mather, Glenn C.. Instituto de Ceramica y Vidrio de Madrid; España
Fil: Heras Juaristi, Gemma. Instituto de Ceramica y Vidrio de Madrid; España
Fil: Ritter, Clemens. Institut Laue Langevin; Francia
Fil: Fuentes, Rodolfo Oscar. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Chinelatto, Adilson L.. Universidade Estadual de Ponta Grossa; Brasil
Fil: Pérez Coll, Domingo. Instituto de Ceramica y Vidrio de Madrid; España
Fil: Amador, Ulises. Universidad CEU San Pablo; España
description The crystal structure of the technologically relevant, high-temperature proton conductor BaZr0.7Ce0.2Y0.1O3−δ (BZCY72) has been studied by high-resolution neutron powder diffraction performed on a deuterated sample in the temperature range 10–1173 K, complemented with synchrotron X-ray diffraction in the range RT-1173 K. A volume discontinuity on heating indicates a first-order phase transition from orthorhombic (space group Imma) to rhombohedral symmetry (R3̅c) between 85 and 150 K. A further transition to cubic symmetry (Pm3̅m) takes place at ∼570 K, indicated to be second order from the temperature dependence of the octahedral tilt angle. The stability field of the cubic phase was extended on cooling in the dehydrated state to 85 K. Expansion/contraction of the unit-cell volume on heating in low vacuum and air, respectively observed by neutron diffraction and synchrotron X-ray diffraction, was described with a point-defect model involving the temperature dependence of the water content and thermal expansion. Isotropic strain in the hydrated state is apparent on analysis of the broadening of the neutron-diffraction reflections during heating and cooling cycles. Rietveld refinement of the low-temperature neutron data and Fourier nuclear-density maps were employed to locate the deuterium position at a distance of ∼0.90 Å from the bonding oxygen at 10 K.
publishDate 2016
dc.date.none.fl_str_mv 2016-06
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/46376
Mather, Glenn C.; Heras Juaristi, Gemma; Ritter, Clemens; Fuentes, Rodolfo Oscar; Chinelatto, Adilson L.; et al.; Phase Transitions, Chemical Expansion, and Deuteron Sites in the BaZr 0.7 Ce 0.2 Y 0.1 O 3−δ Proton Conductor; American Chemical Society; Chemistry Of Materials; 28; 12; 6-2016; 4292-4299
0897-4756
CONICET Digital
CONICET
url http://hdl.handle.net/11336/46376
identifier_str_mv Mather, Glenn C.; Heras Juaristi, Gemma; Ritter, Clemens; Fuentes, Rodolfo Oscar; Chinelatto, Adilson L.; et al.; Phase Transitions, Chemical Expansion, and Deuteron Sites in the BaZr 0.7 Ce 0.2 Y 0.1 O 3−δ Proton Conductor; American Chemical Society; Chemistry Of Materials; 28; 12; 6-2016; 4292-4299
0897-4756
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.chemmater.6b01095
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.chemmater.6b01095
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.982451

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