Structural signatures of (two) characteristic dynamical temperatures in lithium metasilicate

Autores
Balbuena, Cristian; Brito, Carolina; Stariolo, Daniel
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We report on the dynamic and structural characterization of lithium metasilicate Li2SiO3, a network-forming ionic glass, by means of molecular dynamics simulations. The system is characterized by a network of SiO4 tetrahedra disrupted by Li ions which diffuse through the network. Measures of mean square displacement and the diffusion constant of Si and O atoms allow us to identify the mode-coupling temperature, Tc ≈ 1500 K. At a much lower temperature, a change in the slope of the specific volume versus temperature singles out the glass transition at Tg ≈ 1000 K, the temperature below which the system goes out of equilibrium. We find signatures of both dynamical temperatures in structural order parameters related to the orientation of the tetrahedra. At lower temperatures we find that a set of order parameters which measure the relative orientation of neighbouring tetrahedra cease to increase and stay constant below Tc. Nevertheless, the bond orientational order parameter, which in this system measures local tetrahedral order, is found to continue growing below Tc until Tg, below which it remains constant. Although these structural signatures of the two dynamical temperatures do not imply any real thermodynamic transition in terms of the order parameters, they do give insight into the relaxation processes that occur between Tc and Tg, in particular they allow us to characterize the nature of the crossover happening around Tc.
Fil: Balbuena, Cristian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Brito, Carolina. Universidade Federal do Rio Grande do Sul; Brasil
Fil: Stariolo, Daniel. Universidade Federal do Rio Grande do Sul; Brasil
Materia
Glass Transition
Modecoupling Theory
Dynamics Simulations
Silicate Glasses
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:11336/30342

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spelling Structural signatures of (two) characteristic dynamical temperatures in lithium metasilicateBalbuena, CristianBrito, CarolinaStariolo, DanielGlass TransitionModecoupling TheoryDynamics SimulationsSilicate Glasseshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We report on the dynamic and structural characterization of lithium metasilicate Li2SiO3, a network-forming ionic glass, by means of molecular dynamics simulations. The system is characterized by a network of SiO4 tetrahedra disrupted by Li ions which diffuse through the network. Measures of mean square displacement and the diffusion constant of Si and O atoms allow us to identify the mode-coupling temperature, Tc ≈ 1500 K. At a much lower temperature, a change in the slope of the specific volume versus temperature singles out the glass transition at Tg ≈ 1000 K, the temperature below which the system goes out of equilibrium. We find signatures of both dynamical temperatures in structural order parameters related to the orientation of the tetrahedra. At lower temperatures we find that a set of order parameters which measure the relative orientation of neighbouring tetrahedra cease to increase and stay constant below Tc. Nevertheless, the bond orientational order parameter, which in this system measures local tetrahedral order, is found to continue growing below Tc until Tg, below which it remains constant. Although these structural signatures of the two dynamical temperatures do not imply any real thermodynamic transition in terms of the order parameters, they do give insight into the relaxation processes that occur between Tc and Tg, in particular they allow us to characterize the nature of the crossover happening around Tc.Fil: Balbuena, Cristian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaFil: Brito, Carolina. Universidade Federal do Rio Grande do Sul; BrasilFil: Stariolo, Daniel. Universidade Federal do Rio Grande do Sul; BrasilIOP Publishing2014-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/30342Balbuena, Cristian; Brito, Carolina; Stariolo, Daniel; Structural signatures of (two) characteristic dynamical temperatures in lithium metasilicate; IOP Publishing; Journal of Physics: Condensed Matter; 26; 15; 3-2014; 1-9; 1551040953-8984CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0953-8984/26/15/155104/metainfo:eu-repo/semantics/altIdentifier/doi/10.1088/0953-8984/26/15/155104info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:07:43Zoai:ri.conicet.gov.ar:11336/30342instacron: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 10:07:43.489CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Structural signatures of (two) characteristic dynamical temperatures in lithium metasilicate
title Structural signatures of (two) characteristic dynamical temperatures in lithium metasilicate
spellingShingle Structural signatures of (two) characteristic dynamical temperatures in lithium metasilicate
Balbuena, Cristian
Glass Transition
Modecoupling Theory
Dynamics Simulations
Silicate Glasses
title_short Structural signatures of (two) characteristic dynamical temperatures in lithium metasilicate
title_full Structural signatures of (two) characteristic dynamical temperatures in lithium metasilicate
title_fullStr Structural signatures of (two) characteristic dynamical temperatures in lithium metasilicate
title_full_unstemmed Structural signatures of (two) characteristic dynamical temperatures in lithium metasilicate
title_sort Structural signatures of (two) characteristic dynamical temperatures in lithium metasilicate
dc.creator.none.fl_str_mv Balbuena, Cristian
Brito, Carolina
Stariolo, Daniel
author Balbuena, Cristian
author_facet Balbuena, Cristian
Brito, Carolina
Stariolo, Daniel
author_role author
author2 Brito, Carolina
Stariolo, Daniel
author2_role author
author
dc.subject.none.fl_str_mv Glass Transition
Modecoupling Theory
Dynamics Simulations
Silicate Glasses
topic Glass Transition
Modecoupling Theory
Dynamics Simulations
Silicate Glasses
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We report on the dynamic and structural characterization of lithium metasilicate Li2SiO3, a network-forming ionic glass, by means of molecular dynamics simulations. The system is characterized by a network of SiO4 tetrahedra disrupted by Li ions which diffuse through the network. Measures of mean square displacement and the diffusion constant of Si and O atoms allow us to identify the mode-coupling temperature, Tc ≈ 1500 K. At a much lower temperature, a change in the slope of the specific volume versus temperature singles out the glass transition at Tg ≈ 1000 K, the temperature below which the system goes out of equilibrium. We find signatures of both dynamical temperatures in structural order parameters related to the orientation of the tetrahedra. At lower temperatures we find that a set of order parameters which measure the relative orientation of neighbouring tetrahedra cease to increase and stay constant below Tc. Nevertheless, the bond orientational order parameter, which in this system measures local tetrahedral order, is found to continue growing below Tc until Tg, below which it remains constant. Although these structural signatures of the two dynamical temperatures do not imply any real thermodynamic transition in terms of the order parameters, they do give insight into the relaxation processes that occur between Tc and Tg, in particular they allow us to characterize the nature of the crossover happening around Tc.
Fil: Balbuena, Cristian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Brito, Carolina. Universidade Federal do Rio Grande do Sul; Brasil
Fil: Stariolo, Daniel. Universidade Federal do Rio Grande do Sul; Brasil
description We report on the dynamic and structural characterization of lithium metasilicate Li2SiO3, a network-forming ionic glass, by means of molecular dynamics simulations. The system is characterized by a network of SiO4 tetrahedra disrupted by Li ions which diffuse through the network. Measures of mean square displacement and the diffusion constant of Si and O atoms allow us to identify the mode-coupling temperature, Tc ≈ 1500 K. At a much lower temperature, a change in the slope of the specific volume versus temperature singles out the glass transition at Tg ≈ 1000 K, the temperature below which the system goes out of equilibrium. We find signatures of both dynamical temperatures in structural order parameters related to the orientation of the tetrahedra. At lower temperatures we find that a set of order parameters which measure the relative orientation of neighbouring tetrahedra cease to increase and stay constant below Tc. Nevertheless, the bond orientational order parameter, which in this system measures local tetrahedral order, is found to continue growing below Tc until Tg, below which it remains constant. Although these structural signatures of the two dynamical temperatures do not imply any real thermodynamic transition in terms of the order parameters, they do give insight into the relaxation processes that occur between Tc and Tg, in particular they allow us to characterize the nature of the crossover happening around Tc.
publishDate 2014
dc.date.none.fl_str_mv 2014-03
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/11336/30342
Balbuena, Cristian; Brito, Carolina; Stariolo, Daniel; Structural signatures of (two) characteristic dynamical temperatures in lithium metasilicate; IOP Publishing; Journal of Physics: Condensed Matter; 26; 15; 3-2014; 1-9; 155104
0953-8984
CONICET Digital
CONICET
url http://hdl.handle.net/11336/30342
identifier_str_mv Balbuena, Cristian; Brito, Carolina; Stariolo, Daniel; Structural signatures of (two) characteristic dynamical temperatures in lithium metasilicate; IOP Publishing; Journal of Physics: Condensed Matter; 26; 15; 3-2014; 1-9; 155104
0953-8984
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://iopscience.iop.org/article/10.1088/0953-8984/26/15/155104/meta
info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-8984/26/15/155104
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
dc.publisher.none.fl_str_mv IOP Publishing
publisher.none.fl_str_mv IOP Publishing
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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