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Descripción
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| Structural properties of Tellurite glasses modified with variable amounts of Ag and V (x(Ag2O) (1-x)(V2O5) 2 TeO2) have been studied for the first time using first-principles in the framework of the Density Functional Theory. For the simulation of the glass structure several cubic cells with random atomic positions were formed and then annealed at high temperature using Molecular Dynamics. Then, the systems were cooled down with an intermediate equilibrium step to a temperature below the experimental glass transition temperature. The short and middle range glass-ordering was analyzed by means of the pair correlation function and the statistics and mean-life of the different local arrangements around the cations to determine the coordination numbers, the bridging and non-bridging oxygens proportions, and the TeO3, TeO4 and V2O5 structural units. Then, the cation mobility is analyzed in terms of the composition by means of the Mean Square Displacement function and the local density. | |
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Internacional
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No |
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Nombre congreso
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TREFEMAC 2014, 12º Taller Regional de Física Estadística y Aplicaciones a la Materia Condensada |
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Tipo de participación
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960 |
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Lugar del congreso
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Bahía Blanca, Buenos Aires, Argentina |
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Revisores
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Si |
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ISBN o ISSN
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0000-0000 |
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DOI
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Fecha inicio congreso
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07/05/2014 |
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Fecha fin congreso
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09/05/2014 |
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Desde la página
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18 |
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Hasta la página
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18 |
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Título de las actas
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Libro de Resúmenes del 12º Taller Regional de Física Estadística y Aplicaciones a la Materia Condensada, TREFEMAC 2014, |