Ab initio atomistic description of temperature-induced phase changes: The cases of zirconia and Ti-Y-co-doped zirconia

Autores
Negreiros Ribeiro, Fábio; Ribeiro Ricci Lazar, Dolores; Ussui, Valter; De Lima, Nelson Batista; Marchi, Juliana; Dalpian, Gustavo Martini
Año de publicación
2021
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Zirconium dioxide, or zirconia, is a common and useful ceramic with a wide range of applications, from fuel cells to odontology. Its phase diagram is simple and well understood, having a structure which is monoclinic at temperatures up to 1500 K, tetragonal up to 2700 K and cubic up to 3000 K. Zirconia is rarely used in its pure form, being typically doped with Y2O3, MgO or TiO2, and in this regime its phase diagram becomes much more complex. In this context, ab initio molecular dynamics (AIMD) can provide a detailed atomistic description of the phase diagram of this system, accurately describing its stable phases and transition regions. In this work, 3 mol-% Y2O3 (3YSZ) crystals doped with different Ti contents were studied at the density-functional level. For Ti contents varying from 0 to 30 at%, a global search algorithm was first used to explore the 0 K potential-energy surface and determine the most stable sites for the added Ti atoms. It was found that, at low Ti compositions XTi, small TiO2 clusters form, followed by TiO2 channels and infinite TiO2 planes at larger XTi values, and that the highest stability is achieved at 9% Ti. AIMD simulations within the isothermal-isobaric NPT ensemble were then performed to characterize the temperature-dependent phase changes as a function of the Ti content, where it was found that the Ti-doped structures presented considerably smaller volume changes near the phase-change critical temperatures. These findings suggest that YSZ materials doped with a small amount of Ti are both energetically and kinetically more stable than the undoped counterparts, in the ideal proportion of 3% TiO2 for every 1% Y2O3 doping.
Fil: Negreiros Ribeiro, Fábio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Ribeiro Ricci Lazar, Dolores. Comissao Nacional de Energia Nuclear. Centro de Lasers e Aplicacoes. Instituto de Pesquisas Energéticas e Nucleares; Brasil
Fil: Ussui, Valter. Comissao Nacional de Energia Nuclear. Centro de Lasers e Aplicacoes. Instituto de Pesquisas Energéticas e Nucleares; Brasil
Fil: De Lima, Nelson Batista. Comissao Nacional de Energia Nuclear. Centro de Lasers e Aplicacoes. Instituto de Pesquisas Energéticas e Nucleares; Brasil
Fil: Marchi, Juliana. Universidad Federal do Abc; Brasil
Fil: Dalpian, Gustavo Martini. Universidad Federal do Abc; Brasil
Materia
DFT
Zirconia
Phase-Changes
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:11336/183863

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spelling Ab initio atomistic description of temperature-induced phase changes: The cases of zirconia and Ti-Y-co-doped zirconiaNegreiros Ribeiro, FábioRibeiro Ricci Lazar, DoloresUssui, ValterDe Lima, Nelson BatistaMarchi, JulianaDalpian, Gustavo MartiniDFTZirconiaPhase-Changeshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Zirconium dioxide, or zirconia, is a common and useful ceramic with a wide range of applications, from fuel cells to odontology. Its phase diagram is simple and well understood, having a structure which is monoclinic at temperatures up to 1500 K, tetragonal up to 2700 K and cubic up to 3000 K. Zirconia is rarely used in its pure form, being typically doped with Y2O3, MgO or TiO2, and in this regime its phase diagram becomes much more complex. In this context, ab initio molecular dynamics (AIMD) can provide a detailed atomistic description of the phase diagram of this system, accurately describing its stable phases and transition regions. In this work, 3 mol-% Y2O3 (3YSZ) crystals doped with different Ti contents were studied at the density-functional level. For Ti contents varying from 0 to 30 at%, a global search algorithm was first used to explore the 0 K potential-energy surface and determine the most stable sites for the added Ti atoms. It was found that, at low Ti compositions XTi, small TiO2 clusters form, followed by TiO2 channels and infinite TiO2 planes at larger XTi values, and that the highest stability is achieved at 9% Ti. AIMD simulations within the isothermal-isobaric NPT ensemble were then performed to characterize the temperature-dependent phase changes as a function of the Ti content, where it was found that the Ti-doped structures presented considerably smaller volume changes near the phase-change critical temperatures. These findings suggest that YSZ materials doped with a small amount of Ti are both energetically and kinetically more stable than the undoped counterparts, in the ideal proportion of 3% TiO2 for every 1% Y2O3 doping.Fil: Negreiros Ribeiro, Fábio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Ribeiro Ricci Lazar, Dolores. Comissao Nacional de Energia Nuclear. Centro de Lasers e Aplicacoes. Instituto de Pesquisas Energéticas e Nucleares; BrasilFil: Ussui, Valter. Comissao Nacional de Energia Nuclear. Centro de Lasers e Aplicacoes. Instituto de Pesquisas Energéticas e Nucleares; BrasilFil: De Lima, Nelson Batista. Comissao Nacional de Energia Nuclear. Centro de Lasers e Aplicacoes. Instituto de Pesquisas Energéticas e Nucleares; BrasilFil: Marchi, Juliana. Universidad Federal do Abc; BrasilFil: Dalpian, Gustavo Martini. Universidad Federal do Abc; BrasilAmerican Physical Society2021-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/183863Negreiros Ribeiro, Fábio; Ribeiro Ricci Lazar, Dolores; Ussui, Valter; De Lima, Nelson Batista; Marchi, Juliana; et al.; Ab initio atomistic description of temperature-induced phase changes: The cases of zirconia and Ti-Y-co-doped zirconia; American Physical Society; Physical Review Materials; 5; 2; 2-2021; 1-112475-9953CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevMaterials.5.023603info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:20:10Zoai:ri.conicet.gov.ar:11336/183863instacron: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:34982025-09-29 10:20:10.457CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Ab initio atomistic description of temperature-induced phase changes: The cases of zirconia and Ti-Y-co-doped zirconia
title Ab initio atomistic description of temperature-induced phase changes: The cases of zirconia and Ti-Y-co-doped zirconia
spellingShingle Ab initio atomistic description of temperature-induced phase changes: The cases of zirconia and Ti-Y-co-doped zirconia
Negreiros Ribeiro, Fábio
DFT
Zirconia
Phase-Changes
title_short Ab initio atomistic description of temperature-induced phase changes: The cases of zirconia and Ti-Y-co-doped zirconia
title_full Ab initio atomistic description of temperature-induced phase changes: The cases of zirconia and Ti-Y-co-doped zirconia
title_fullStr Ab initio atomistic description of temperature-induced phase changes: The cases of zirconia and Ti-Y-co-doped zirconia
title_full_unstemmed Ab initio atomistic description of temperature-induced phase changes: The cases of zirconia and Ti-Y-co-doped zirconia
title_sort Ab initio atomistic description of temperature-induced phase changes: The cases of zirconia and Ti-Y-co-doped zirconia
dc.creator.none.fl_str_mv Negreiros Ribeiro, Fábio
Ribeiro Ricci Lazar, Dolores
Ussui, Valter
De Lima, Nelson Batista
Marchi, Juliana
Dalpian, Gustavo Martini
author Negreiros Ribeiro, Fábio
author_facet Negreiros Ribeiro, Fábio
Ribeiro Ricci Lazar, Dolores
Ussui, Valter
De Lima, Nelson Batista
Marchi, Juliana
Dalpian, Gustavo Martini
author_role author
author2 Ribeiro Ricci Lazar, Dolores
Ussui, Valter
De Lima, Nelson Batista
Marchi, Juliana
Dalpian, Gustavo Martini
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv DFT
Zirconia
Phase-Changes
topic DFT
Zirconia
Phase-Changes
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Zirconium dioxide, or zirconia, is a common and useful ceramic with a wide range of applications, from fuel cells to odontology. Its phase diagram is simple and well understood, having a structure which is monoclinic at temperatures up to 1500 K, tetragonal up to 2700 K and cubic up to 3000 K. Zirconia is rarely used in its pure form, being typically doped with Y2O3, MgO or TiO2, and in this regime its phase diagram becomes much more complex. In this context, ab initio molecular dynamics (AIMD) can provide a detailed atomistic description of the phase diagram of this system, accurately describing its stable phases and transition regions. In this work, 3 mol-% Y2O3 (3YSZ) crystals doped with different Ti contents were studied at the density-functional level. For Ti contents varying from 0 to 30 at%, a global search algorithm was first used to explore the 0 K potential-energy surface and determine the most stable sites for the added Ti atoms. It was found that, at low Ti compositions XTi, small TiO2 clusters form, followed by TiO2 channels and infinite TiO2 planes at larger XTi values, and that the highest stability is achieved at 9% Ti. AIMD simulations within the isothermal-isobaric NPT ensemble were then performed to characterize the temperature-dependent phase changes as a function of the Ti content, where it was found that the Ti-doped structures presented considerably smaller volume changes near the phase-change critical temperatures. These findings suggest that YSZ materials doped with a small amount of Ti are both energetically and kinetically more stable than the undoped counterparts, in the ideal proportion of 3% TiO2 for every 1% Y2O3 doping.
Fil: Negreiros Ribeiro, Fábio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Ribeiro Ricci Lazar, Dolores. Comissao Nacional de Energia Nuclear. Centro de Lasers e Aplicacoes. Instituto de Pesquisas Energéticas e Nucleares; Brasil
Fil: Ussui, Valter. Comissao Nacional de Energia Nuclear. Centro de Lasers e Aplicacoes. Instituto de Pesquisas Energéticas e Nucleares; Brasil
Fil: De Lima, Nelson Batista. Comissao Nacional de Energia Nuclear. Centro de Lasers e Aplicacoes. Instituto de Pesquisas Energéticas e Nucleares; Brasil
Fil: Marchi, Juliana. Universidad Federal do Abc; Brasil
Fil: Dalpian, Gustavo Martini. Universidad Federal do Abc; Brasil
description Zirconium dioxide, or zirconia, is a common and useful ceramic with a wide range of applications, from fuel cells to odontology. Its phase diagram is simple and well understood, having a structure which is monoclinic at temperatures up to 1500 K, tetragonal up to 2700 K and cubic up to 3000 K. Zirconia is rarely used in its pure form, being typically doped with Y2O3, MgO or TiO2, and in this regime its phase diagram becomes much more complex. In this context, ab initio molecular dynamics (AIMD) can provide a detailed atomistic description of the phase diagram of this system, accurately describing its stable phases and transition regions. In this work, 3 mol-% Y2O3 (3YSZ) crystals doped with different Ti contents were studied at the density-functional level. For Ti contents varying from 0 to 30 at%, a global search algorithm was first used to explore the 0 K potential-energy surface and determine the most stable sites for the added Ti atoms. It was found that, at low Ti compositions XTi, small TiO2 clusters form, followed by TiO2 channels and infinite TiO2 planes at larger XTi values, and that the highest stability is achieved at 9% Ti. AIMD simulations within the isothermal-isobaric NPT ensemble were then performed to characterize the temperature-dependent phase changes as a function of the Ti content, where it was found that the Ti-doped structures presented considerably smaller volume changes near the phase-change critical temperatures. These findings suggest that YSZ materials doped with a small amount of Ti are both energetically and kinetically more stable than the undoped counterparts, in the ideal proportion of 3% TiO2 for every 1% Y2O3 doping.
publishDate 2021
dc.date.none.fl_str_mv 2021-02
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/11336/183863
Negreiros Ribeiro, Fábio; Ribeiro Ricci Lazar, Dolores; Ussui, Valter; De Lima, Nelson Batista; Marchi, Juliana; et al.; Ab initio atomistic description of temperature-induced phase changes: The cases of zirconia and Ti-Y-co-doped zirconia; American Physical Society; Physical Review Materials; 5; 2; 2-2021; 1-11
2475-9953
CONICET Digital
CONICET
url http://hdl.handle.net/11336/183863
identifier_str_mv Negreiros Ribeiro, Fábio; Ribeiro Ricci Lazar, Dolores; Ussui, Valter; De Lima, Nelson Batista; Marchi, Juliana; et al.; Ab initio atomistic description of temperature-induced phase changes: The cases of zirconia and Ti-Y-co-doped zirconia; American Physical Society; Physical Review Materials; 5; 2; 2-2021; 1-11
2475-9953
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevMaterials.5.023603
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
application/pdf
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical 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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