Dynamical behavior of the phase transition of epitaxial BaTiO_3 from atomistic simulations

Autores
Sepliarsky, Marcelo Claudio; Tinte, Silvia Noemi
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Using an atomistic shell model we study the temperature dependence of the ferroelectric properties of BaTiO3 under biaxial compressive strain applicable to growth on perovskites substrate. Molecular dynamics simulations show a r -> c -> p sequence of phase transitions when temperature is increased, and the absence of an ac phase. The frst-order paraelectric-to-ferroelectric phase transition presents in bulk changes to a second-order one as a consequence of the in-plane constraint
imposed by the mechanical boundary conditions. From the tetragonal ferroelectric c phase, the transition takes place in a fnite range of temperature where the lattice parameter normal to the plane keeps approximately constant until Tc is reached. Analysis of the local polarization behavior reveals an order-disorder dynamics as the dominant mechanism of the transition.
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: Tinte, Silvia Noemi. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; Argentina
Materia
Ferroelectrics
Misfit Strain
Atomic Simulations
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/25448
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Dynamical behavior of the phase transition of epitaxial BaTiO_3 from atomistic simulationsSepliarsky, Marcelo ClaudioTinte, Silvia NoemiFerroelectricsMisfit StrainAtomic Simulationshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Using an atomistic shell model we study the temperature dependence of the ferroelectric properties of BaTiO3 under biaxial compressive strain applicable to growth on perovskites substrate. Molecular dynamics simulations show a r -> c -> p sequence of phase transitions when temperature is increased, and the absence of an ac phase. The frst-order paraelectric-to-ferroelectric phase transition presents in bulk changes to a second-order one as a consequence of the in-plane constraint<br />imposed by the mechanical boundary conditions. From the tetragonal ferroelectric c phase, the transition takes place in a fnite range of temperature where the lattice parameter normal to the plane keeps approximately constant until Tc is reached. Analysis of the local polarization behavior reveals an order-disorder dynamics as the dominant mechanism of the transition.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: Tinte, Silvia Noemi. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; ArgentinaElsevier Science2009-10-01info: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/11336/25448Sepliarsky, Marcelo Claudio; Tinte, Silvia Noemi; Dynamical behavior of the phase transition of epitaxial BaTiO_3 from atomistic simulations; Elsevier Science; Physica B: Condensed Matter; 404; 18; 1-10-2009; 2730-27320921-4526CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.physb.2009.06.079info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0921452609004293info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:50:59Zoai:ri.conicet.gov.ar:11336/25448instacron: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:34982025-09-03 09:50:59.494CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Dynamical behavior of the phase transition of epitaxial BaTiO_3 from atomistic simulations
title Dynamical behavior of the phase transition of epitaxial BaTiO_3 from atomistic simulations
spellingShingle Dynamical behavior of the phase transition of epitaxial BaTiO_3 from atomistic simulations
Sepliarsky, Marcelo Claudio
Ferroelectrics
Misfit Strain
Atomic Simulations
title_short Dynamical behavior of the phase transition of epitaxial BaTiO_3 from atomistic simulations
title_full Dynamical behavior of the phase transition of epitaxial BaTiO_3 from atomistic simulations
title_fullStr Dynamical behavior of the phase transition of epitaxial BaTiO_3 from atomistic simulations
title_full_unstemmed Dynamical behavior of the phase transition of epitaxial BaTiO_3 from atomistic simulations
title_sort Dynamical behavior of the phase transition of epitaxial BaTiO_3 from atomistic simulations
dc.creator.none.fl_str_mv Sepliarsky, Marcelo Claudio
Tinte, Silvia Noemi
author Sepliarsky, Marcelo Claudio
author_facet Sepliarsky, Marcelo Claudio
Tinte, Silvia Noemi
author_role author
author2 Tinte, Silvia Noemi
author2_role author
dc.subject.none.fl_str_mv Ferroelectrics
Misfit Strain
Atomic Simulations
topic Ferroelectrics
Misfit Strain
Atomic Simulations
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Using an atomistic shell model we study the temperature dependence of the ferroelectric properties of BaTiO3 under biaxial compressive strain applicable to growth on perovskites substrate. Molecular dynamics simulations show a r -> c -> p sequence of phase transitions when temperature is increased, and the absence of an ac phase. The frst-order paraelectric-to-ferroelectric phase transition presents in bulk changes to a second-order one as a consequence of the in-plane constraint<br />imposed by the mechanical boundary conditions. From the tetragonal ferroelectric c phase, the transition takes place in a fnite range of temperature where the lattice parameter normal to the plane keeps approximately constant until Tc is reached. Analysis of the local polarization behavior reveals an order-disorder dynamics as the dominant mechanism of the transition.
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: Tinte, Silvia Noemi. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; Argentina
description Using an atomistic shell model we study the temperature dependence of the ferroelectric properties of BaTiO3 under biaxial compressive strain applicable to growth on perovskites substrate. Molecular dynamics simulations show a r -> c -> p sequence of phase transitions when temperature is increased, and the absence of an ac phase. The frst-order paraelectric-to-ferroelectric phase transition presents in bulk changes to a second-order one as a consequence of the in-plane constraint<br />imposed by the mechanical boundary conditions. From the tetragonal ferroelectric c phase, the transition takes place in a fnite range of temperature where the lattice parameter normal to the plane keeps approximately constant until Tc is reached. Analysis of the local polarization behavior reveals an order-disorder dynamics as the dominant mechanism of the transition.
publishDate 2009
dc.date.none.fl_str_mv 2009-10-01
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/11336/25448
Sepliarsky, Marcelo Claudio; Tinte, Silvia Noemi; Dynamical behavior of the phase transition of epitaxial BaTiO_3 from atomistic simulations; Elsevier Science; Physica B: Condensed Matter; 404; 18; 1-10-2009; 2730-2732
0921-4526
CONICET Digital
CONICET
url http://hdl.handle.net/11336/25448
identifier_str_mv Sepliarsky, Marcelo Claudio; Tinte, Silvia Noemi; Dynamical behavior of the phase transition of epitaxial BaTiO_3 from atomistic simulations; Elsevier Science; Physica B: Condensed Matter; 404; 18; 1-10-2009; 2730-2732
0921-4526
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.physb.2009.06.079
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0921452609004293
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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 13.13397

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