Channel diffusion in a lithium–potassium metasilicate glass using the isoconfigurational ensemble: towards a scenario for the mixed alkali effect

Autores
Balbuena, Cristian; Frechero, Marisa Alejandra; Montani, Ruben Alfredo
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Performing Molecular Dynamic simulations and using the isoconfigurational ensemble method, we studied the effect of the potassium cation replacing the half part of lithium ions in glassy Li2SiO3. This so-constructed glassy system has the main ingredients present in an immediate forthcoming definition of mixed alkali effect (MAE) in glasses. We show the existence of dynamic correlations among the cations of the same species, i.e. Li–Li and K–K, whereas a very weak correlation was observed between a distinct pair of cations. With this novel approach we can put into evidence that the alkali ion diffusion evolves in specific channels for the ions: a Li ion prefers the lithium ion channel and a K ion prefers the potassium ion channel. This result is coincident with previous simulational studies using the bond–valence technique to reverse Monte Carlo and recent experimental findings using quasielastic neutron scattering.
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: Frechero, Marisa Alejandra. 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: Montani, Ruben Alfredo. 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
Materia
Silicate Glasses
Molecular Dynamics
Transport Channels
Mixed Alkali Effect
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/30960
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Channel diffusion in a lithium–potassium metasilicate glass using the isoconfigurational ensemble: towards a scenario for the mixed alkali effectBalbuena, CristianFrechero, Marisa AlejandraMontani, Ruben AlfredoSilicate GlassesMolecular DynamicsTransport ChannelsMixed Alkali Effecthttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Performing Molecular Dynamic simulations and using the isoconfigurational ensemble method, we studied the effect of the potassium cation replacing the half part of lithium ions in glassy Li2SiO3. This so-constructed glassy system has the main ingredients present in an immediate forthcoming definition of mixed alkali effect (MAE) in glasses. We show the existence of dynamic correlations among the cations of the same species, i.e. Li–Li and K–K, whereas a very weak correlation was observed between a distinct pair of cations. With this novel approach we can put into evidence that the alkali ion diffusion evolves in specific channels for the ions: a Li ion prefers the lithium ion channel and a K ion prefers the potassium ion channel. This result is coincident with previous simulational studies using the bond–valence technique to reverse Monte Carlo and recent experimental findings using quasielastic neutron scattering.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: Frechero, Marisa Alejandra. 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: Montani, Ruben Alfredo. 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; ArgentinaElsevier Science2014-09info: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/11336/30960Montani, Ruben Alfredo; Frechero, Marisa Alejandra; Balbuena, Cristian; Channel diffusion in a lithium–potassium metasilicate glass using the isoconfigurational ensemble: towards a scenario for the mixed alkali effect; Elsevier Science; Journal of Non-crystalline Solids; 405; 9-2014; 124-1280022-3093CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnoncrysol.2014.09.001info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022309314004554info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:51:37Zoai:ri.conicet.gov.ar:11336/30960instacron: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 09:51:38.21CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Channel diffusion in a lithium–potassium metasilicate glass using the isoconfigurational ensemble: towards a scenario for the mixed alkali effect
title Channel diffusion in a lithium–potassium metasilicate glass using the isoconfigurational ensemble: towards a scenario for the mixed alkali effect
spellingShingle Channel diffusion in a lithium–potassium metasilicate glass using the isoconfigurational ensemble: towards a scenario for the mixed alkali effect
Balbuena, Cristian
Silicate Glasses
Molecular Dynamics
Transport Channels
Mixed Alkali Effect
title_short Channel diffusion in a lithium–potassium metasilicate glass using the isoconfigurational ensemble: towards a scenario for the mixed alkali effect
title_full Channel diffusion in a lithium–potassium metasilicate glass using the isoconfigurational ensemble: towards a scenario for the mixed alkali effect
title_fullStr Channel diffusion in a lithium–potassium metasilicate glass using the isoconfigurational ensemble: towards a scenario for the mixed alkali effect
title_full_unstemmed Channel diffusion in a lithium–potassium metasilicate glass using the isoconfigurational ensemble: towards a scenario for the mixed alkali effect
title_sort Channel diffusion in a lithium–potassium metasilicate glass using the isoconfigurational ensemble: towards a scenario for the mixed alkali effect
dc.creator.none.fl_str_mv Balbuena, Cristian
Frechero, Marisa Alejandra
Montani, Ruben Alfredo
author Balbuena, Cristian
author_facet Balbuena, Cristian
Frechero, Marisa Alejandra
Montani, Ruben Alfredo
author_role author
author2 Frechero, Marisa Alejandra
Montani, Ruben Alfredo
author2_role author
author
dc.subject.none.fl_str_mv Silicate Glasses
Molecular Dynamics
Transport Channels
Mixed Alkali Effect
topic Silicate Glasses
Molecular Dynamics
Transport Channels
Mixed Alkali Effect
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Performing Molecular Dynamic simulations and using the isoconfigurational ensemble method, we studied the effect of the potassium cation replacing the half part of lithium ions in glassy Li2SiO3. This so-constructed glassy system has the main ingredients present in an immediate forthcoming definition of mixed alkali effect (MAE) in glasses. We show the existence of dynamic correlations among the cations of the same species, i.e. Li–Li and K–K, whereas a very weak correlation was observed between a distinct pair of cations. With this novel approach we can put into evidence that the alkali ion diffusion evolves in specific channels for the ions: a Li ion prefers the lithium ion channel and a K ion prefers the potassium ion channel. This result is coincident with previous simulational studies using the bond–valence technique to reverse Monte Carlo and recent experimental findings using quasielastic neutron scattering.
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: Frechero, Marisa Alejandra. 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: Montani, Ruben Alfredo. 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
description Performing Molecular Dynamic simulations and using the isoconfigurational ensemble method, we studied the effect of the potassium cation replacing the half part of lithium ions in glassy Li2SiO3. This so-constructed glassy system has the main ingredients present in an immediate forthcoming definition of mixed alkali effect (MAE) in glasses. We show the existence of dynamic correlations among the cations of the same species, i.e. Li–Li and K–K, whereas a very weak correlation was observed between a distinct pair of cations. With this novel approach we can put into evidence that the alkali ion diffusion evolves in specific channels for the ions: a Li ion prefers the lithium ion channel and a K ion prefers the potassium ion channel. This result is coincident with previous simulational studies using the bond–valence technique to reverse Monte Carlo and recent experimental findings using quasielastic neutron scattering.
publishDate 2014
dc.date.none.fl_str_mv 2014-09
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/11336/30960
Montani, Ruben Alfredo; Frechero, Marisa Alejandra; Balbuena, Cristian; Channel diffusion in a lithium–potassium metasilicate glass using the isoconfigurational ensemble: towards a scenario for the mixed alkali effect; Elsevier Science; Journal of Non-crystalline Solids; 405; 9-2014; 124-128
0022-3093
CONICET Digital
CONICET
url http://hdl.handle.net/11336/30960
identifier_str_mv Montani, Ruben Alfredo; Frechero, Marisa Alejandra; Balbuena, Cristian; Channel diffusion in a lithium–potassium metasilicate glass using the isoconfigurational ensemble: towards a scenario for the mixed alkali effect; Elsevier Science; Journal of Non-crystalline Solids; 405; 9-2014; 124-128
0022-3093
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.jnoncrysol.2014.09.001
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022309314004554
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/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 13.070432

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