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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/225561
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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 Técnicas2025-09-29T10:05:15Zoai: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:34982025-09-29 10:05:15.439CONICET 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 |
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CONICET Digital (CONICET) |
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CONICET Digital (CONICET) |
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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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13.070432 |