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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/30342
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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) |
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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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13.070432 |