Effects of the antiferrodistortive instability on the structural behavior of BaZrO3 by atomistic simulations

Autores
Sepliarsky, Marcelo Claudio; Machado, Rodrigo; Tinte, Silvia Noemi; Stachiotti, Marcelo Gabriel
Año de publicación
2023
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Recently, the possibility of a low-temperature noncubic phase in BaZrO3 has generated engaging discussions about its true ground state and the consequences on its physical properties. In this paper, we investigate the microscopic behavior of the BaZrO3 cubic phase by developing a shell model from ab initio calculations and by performing molecular dynamics simulations at finite temperature and under negative pressure. We study three different scenarios created by tuning the intensities of the antiferrodistortive (AFD) instabilities and, consequently, the sequence of phase transitions with temperature. From a detailed analysis of the cubic phase at atomic scale, we find that oxygen octahedra are barely distorted, present rotation angles that may oscillate with significant amplitudes, are AFD correlated with their closest neighbors on the plane perpendicular to the pseudocubic rotation axis exhibiting (00a-)-type ordering, and form instantaneous, dynamic, and unstable domains over time. Our simulations support the existence of nanoregions with short-range ordering in cubic BaZrO3 associated with experimentally observed anomalies and unveil that they can exist regardless of whether or not structural phase transitions related with AFD distortions occur at lower temperatures.
Fil: Sepliarsky, Marcelo Claudio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Machado, Rodrigo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Tinte, Silvia Noemi. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina
Fil: Stachiotti, Marcelo Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Materia
Crystal phenomena
Perovskites
Dielectrics
Molecular dynamics
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:11336/225561
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Effects of the antiferrodistortive instability on the structural behavior of BaZrO3 by atomistic simulationsSepliarsky, Marcelo ClaudioMachado, RodrigoTinte, Silvia NoemiStachiotti, Marcelo GabrielCrystal phenomenaPerovskitesDielectricsMolecular dynamicshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Recently, the possibility of a low-temperature noncubic phase in BaZrO3 has generated engaging discussions about its true ground state and the consequences on its physical properties. In this paper, we investigate the microscopic behavior of the BaZrO3 cubic phase by developing a shell model from ab initio calculations and by performing molecular dynamics simulations at finite temperature and under negative pressure. We study three different scenarios created by tuning the intensities of the antiferrodistortive (AFD) instabilities and, consequently, the sequence of phase transitions with temperature. From a detailed analysis of the cubic phase at atomic scale, we find that oxygen octahedra are barely distorted, present rotation angles that may oscillate with significant amplitudes, are AFD correlated with their closest neighbors on the plane perpendicular to the pseudocubic rotation axis exhibiting (00a-)-type ordering, and form instantaneous, dynamic, and unstable domains over time. Our simulations support the existence of nanoregions with short-range ordering in cubic BaZrO3 associated with experimentally observed anomalies and unveil that they can exist regardless of whether or not structural phase transitions related with AFD distortions occur at lower temperatures.Fil: Sepliarsky, Marcelo Claudio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; ArgentinaFil: Machado, Rodrigo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; ArgentinaFil: Tinte, Silvia Noemi. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; ArgentinaFil: Stachiotti, Marcelo Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; ArgentinaAmerican Physical Society2023-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/225561Sepliarsky, Marcelo Claudio; Machado, Rodrigo; Tinte, Silvia Noemi; Stachiotti, Marcelo Gabriel; Effects of the antiferrodistortive instability on the structural behavior of BaZrO3 by atomistic simulations; American Physical Society; Physical Review B; 107; 13; 4-2023; 1-102469-99502469-9969CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://link.aps.org/doi/10.1103/PhysRevB.107.134102info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.107.134102info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:34:55Zoai:ri.conicet.gov.ar:11336/225561instacron: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 11:34:55.488CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Effects of the antiferrodistortive instability on the structural behavior of BaZrO3 by atomistic simulations
title Effects of the antiferrodistortive instability on the structural behavior of BaZrO3 by atomistic simulations
spellingShingle Effects of the antiferrodistortive instability on the structural behavior of BaZrO3 by atomistic simulations
Sepliarsky, Marcelo Claudio
Crystal phenomena
Perovskites
Dielectrics
Molecular dynamics
title_short Effects of the antiferrodistortive instability on the structural behavior of BaZrO3 by atomistic simulations
title_full Effects of the antiferrodistortive instability on the structural behavior of BaZrO3 by atomistic simulations
title_fullStr Effects of the antiferrodistortive instability on the structural behavior of BaZrO3 by atomistic simulations
title_full_unstemmed Effects of the antiferrodistortive instability on the structural behavior of BaZrO3 by atomistic simulations
title_sort Effects of the antiferrodistortive instability on the structural behavior of BaZrO3 by atomistic simulations
dc.creator.none.fl_str_mv Sepliarsky, Marcelo Claudio
Machado, Rodrigo
Tinte, Silvia Noemi
Stachiotti, Marcelo Gabriel
author Sepliarsky, Marcelo Claudio
author_facet Sepliarsky, Marcelo Claudio
Machado, Rodrigo
Tinte, Silvia Noemi
Stachiotti, Marcelo Gabriel
author_role author
author2 Machado, Rodrigo
Tinte, Silvia Noemi
Stachiotti, Marcelo Gabriel
author2_role author
author
author
dc.subject.none.fl_str_mv Crystal phenomena
Perovskites
Dielectrics
Molecular dynamics
topic Crystal phenomena
Perovskites
Dielectrics
Molecular dynamics
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Recently, the possibility of a low-temperature noncubic phase in BaZrO3 has generated engaging discussions about its true ground state and the consequences on its physical properties. In this paper, we investigate the microscopic behavior of the BaZrO3 cubic phase by developing a shell model from ab initio calculations and by performing molecular dynamics simulations at finite temperature and under negative pressure. We study three different scenarios created by tuning the intensities of the antiferrodistortive (AFD) instabilities and, consequently, the sequence of phase transitions with temperature. From a detailed analysis of the cubic phase at atomic scale, we find that oxygen octahedra are barely distorted, present rotation angles that may oscillate with significant amplitudes, are AFD correlated with their closest neighbors on the plane perpendicular to the pseudocubic rotation axis exhibiting (00a-)-type ordering, and form instantaneous, dynamic, and unstable domains over time. Our simulations support the existence of nanoregions with short-range ordering in cubic BaZrO3 associated with experimentally observed anomalies and unveil that they can exist regardless of whether or not structural phase transitions related with AFD distortions occur at lower temperatures.
Fil: Sepliarsky, Marcelo Claudio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Machado, Rodrigo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Tinte, Silvia Noemi. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina
Fil: Stachiotti, Marcelo Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
description Recently, the possibility of a low-temperature noncubic phase in BaZrO3 has generated engaging discussions about its true ground state and the consequences on its physical properties. In this paper, we investigate the microscopic behavior of the BaZrO3 cubic phase by developing a shell model from ab initio calculations and by performing molecular dynamics simulations at finite temperature and under negative pressure. We study three different scenarios created by tuning the intensities of the antiferrodistortive (AFD) instabilities and, consequently, the sequence of phase transitions with temperature. From a detailed analysis of the cubic phase at atomic scale, we find that oxygen octahedra are barely distorted, present rotation angles that may oscillate with significant amplitudes, are AFD correlated with their closest neighbors on the plane perpendicular to the pseudocubic rotation axis exhibiting (00a-)-type ordering, and form instantaneous, dynamic, and unstable domains over time. Our simulations support the existence of nanoregions with short-range ordering in cubic BaZrO3 associated with experimentally observed anomalies and unveil that they can exist regardless of whether or not structural phase transitions related with AFD distortions occur at lower temperatures.
publishDate 2023
dc.date.none.fl_str_mv 2023-04
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/11336/225561
Sepliarsky, Marcelo Claudio; Machado, Rodrigo; Tinte, Silvia Noemi; Stachiotti, Marcelo Gabriel; Effects of the antiferrodistortive instability on the structural behavior of BaZrO3 by atomistic simulations; American Physical Society; Physical Review B; 107; 13; 4-2023; 1-10
2469-9950
2469-9969
CONICET Digital
CONICET
url http://hdl.handle.net/11336/225561
identifier_str_mv Sepliarsky, Marcelo Claudio; Machado, Rodrigo; Tinte, Silvia Noemi; Stachiotti, Marcelo Gabriel; Effects of the antiferrodistortive instability on the structural behavior of BaZrO3 by atomistic simulations; American Physical Society; Physical Review B; 107; 13; 4-2023; 1-10
2469-9950
2469-9969
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://link.aps.org/doi/10.1103/PhysRevB.107.134102
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.107.134102
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
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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score 12.982451

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