Mechanical stability of zinc oxide nanowires under tensile loading: Is wurtzite stable at the nanoscale?

Autores
Soldano, Germán; Zanotto, Franco Martín; Mariscal, Marcelo
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The mechanical response of zinc oxide nanowires under uniaxial tensile loading is investigated by molecular dynamics and supported by density functional calculations. Previous theoretical works predict a stress-induced phase transition which has not been observed experimentally in zinc oxide nanowires up to date. Here, we report an explanation for such a discrepancy. Our simulations reveal brittle failure at room temperature without phase transformation, in agreement with experiments. Interestingly, we also find that if the temperature is raised to 600 K, the phase transition occurs. A detailed reaction mechanism is proposed. For the first time, the associated rate constant has been calculated. Based on these results we propose an experimental procedure to finally observe the predicted phase transformation.
Fil: Soldano, Germán. 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: Zanotto, Franco Martín. 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: Mariscal, Marcelo. 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
Materia
Zno Nanowires
Mechanical Stress
Phase Transition
Rate Constant
Density Functional Theory
Molecular Dynamics
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/47460
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/47460
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Mechanical stability of zinc oxide nanowires under tensile loading: Is wurtzite stable at the nanoscale?Soldano, GermánZanotto, Franco MartínMariscal, MarceloZno NanowiresMechanical StressPhase TransitionRate ConstantDensity Functional TheoryMolecular Dynamicshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The mechanical response of zinc oxide nanowires under uniaxial tensile loading is investigated by molecular dynamics and supported by density functional calculations. Previous theoretical works predict a stress-induced phase transition which has not been observed experimentally in zinc oxide nanowires up to date. Here, we report an explanation for such a discrepancy. Our simulations reveal brittle failure at room temperature without phase transformation, in agreement with experiments. Interestingly, we also find that if the temperature is raised to 600 K, the phase transition occurs. A detailed reaction mechanism is proposed. For the first time, the associated rate constant has been calculated. Based on these results we propose an experimental procedure to finally observe the predicted phase transformation.Fil: Soldano, Germán. 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: Zanotto, Franco Martín. 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: Mariscal, Marcelo. 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; ArgentinaRoyal Society of Chemistry2015-04-21info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/47460Soldano, Germán; Zanotto, Franco Martín; Mariscal, Marcelo; Mechanical stability of zinc oxide nanowires under tensile loading: Is wurtzite stable at the nanoscale?; Royal Society of Chemistry; RSC Advances; 5; 54; 21-4-2015; 43563-435702046-2069CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2015/RA/C5RA04518Einfo:eu-repo/semantics/altIdentifier/doi/10.1039/C5RA04518Einfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:31:44Zoai:ri.conicet.gov.ar:11336/47460instacron: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:34982025-10-15 15:31:44.368CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Mechanical stability of zinc oxide nanowires under tensile loading: Is wurtzite stable at the nanoscale?
title Mechanical stability of zinc oxide nanowires under tensile loading: Is wurtzite stable at the nanoscale?
spellingShingle Mechanical stability of zinc oxide nanowires under tensile loading: Is wurtzite stable at the nanoscale?
Soldano, Germán
Zno Nanowires
Mechanical Stress
Phase Transition
Rate Constant
Density Functional Theory
Molecular Dynamics
title_short Mechanical stability of zinc oxide nanowires under tensile loading: Is wurtzite stable at the nanoscale?
title_full Mechanical stability of zinc oxide nanowires under tensile loading: Is wurtzite stable at the nanoscale?
title_fullStr Mechanical stability of zinc oxide nanowires under tensile loading: Is wurtzite stable at the nanoscale?
title_full_unstemmed Mechanical stability of zinc oxide nanowires under tensile loading: Is wurtzite stable at the nanoscale?
title_sort Mechanical stability of zinc oxide nanowires under tensile loading: Is wurtzite stable at the nanoscale?
dc.creator.none.fl_str_mv Soldano, Germán
Zanotto, Franco Martín
Mariscal, Marcelo
author Soldano, Germán
author_facet Soldano, Germán
Zanotto, Franco Martín
Mariscal, Marcelo
author_role author
author2 Zanotto, Franco Martín
Mariscal, Marcelo
author2_role author
author
dc.subject.none.fl_str_mv Zno Nanowires
Mechanical Stress
Phase Transition
Rate Constant
Density Functional Theory
Molecular Dynamics
topic Zno Nanowires
Mechanical Stress
Phase Transition
Rate Constant
Density Functional Theory
Molecular Dynamics
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The mechanical response of zinc oxide nanowires under uniaxial tensile loading is investigated by molecular dynamics and supported by density functional calculations. Previous theoretical works predict a stress-induced phase transition which has not been observed experimentally in zinc oxide nanowires up to date. Here, we report an explanation for such a discrepancy. Our simulations reveal brittle failure at room temperature without phase transformation, in agreement with experiments. Interestingly, we also find that if the temperature is raised to 600 K, the phase transition occurs. A detailed reaction mechanism is proposed. For the first time, the associated rate constant has been calculated. Based on these results we propose an experimental procedure to finally observe the predicted phase transformation.
Fil: Soldano, Germán. 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: Zanotto, Franco Martín. 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: Mariscal, Marcelo. 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
description The mechanical response of zinc oxide nanowires under uniaxial tensile loading is investigated by molecular dynamics and supported by density functional calculations. Previous theoretical works predict a stress-induced phase transition which has not been observed experimentally in zinc oxide nanowires up to date. Here, we report an explanation for such a discrepancy. Our simulations reveal brittle failure at room temperature without phase transformation, in agreement with experiments. Interestingly, we also find that if the temperature is raised to 600 K, the phase transition occurs. A detailed reaction mechanism is proposed. For the first time, the associated rate constant has been calculated. Based on these results we propose an experimental procedure to finally observe the predicted phase transformation.
publishDate 2015
dc.date.none.fl_str_mv 2015-04-21
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/11336/47460
Soldano, Germán; Zanotto, Franco Martín; Mariscal, Marcelo; Mechanical stability of zinc oxide nanowires under tensile loading: Is wurtzite stable at the nanoscale?; Royal Society of Chemistry; RSC Advances; 5; 54; 21-4-2015; 43563-43570
2046-2069
CONICET Digital
CONICET
url http://hdl.handle.net/11336/47460
identifier_str_mv Soldano, Germán; Zanotto, Franco Martín; Mariscal, Marcelo; Mechanical stability of zinc oxide nanowires under tensile loading: Is wurtzite stable at the nanoscale?; Royal Society of Chemistry; RSC Advances; 5; 54; 21-4-2015; 43563-43570
2046-2069
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2015/RA/C5RA04518E
info:eu-repo/semantics/altIdentifier/doi/10.1039/C5RA04518E
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
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 13.22299

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