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dc.contributor.author
Balbuena, Cristian  
dc.contributor.author
Brito, Carolina  
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Stariolo, Daniel  
dc.date.available
2017-12-12T19:43:56Z  
dc.date.issued
2014-03  
dc.identifier.citation
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  
dc.identifier.issn
0953-8984  
dc.identifier.uri
http://hdl.handle.net/11336/30342  
dc.description.abstract
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.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
IOP Publishing  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Glass Transition  
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Modecoupling Theory  
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Dynamics Simulations  
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Silicate Glasses  
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Astronomía  
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Ciencias Físicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
Structural signatures of (two) characteristic dynamical temperatures in lithium metasilicate  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2017-12-12T18:41:58Z  
dc.journal.volume
26  
dc.journal.number
15  
dc.journal.pagination
1-9; 155104  
dc.journal.pais
Reino Unido  
dc.description.fil
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  
dc.description.fil
Fil: Brito, Carolina. Universidade Federal do Rio Grande do Sul; Brasil  
dc.description.fil
Fil: Stariolo, Daniel. Universidade Federal do Rio Grande do Sul; Brasil  
dc.journal.title
Journal of Physics: Condensed Matter  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0953-8984/26/15/155104/meta  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1088/0953-8984/26/15/155104