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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/183863
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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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1844614180001284096 |
score |
13.070432 |