FRECHERO marisa Alejandra
congresos y reuniones científicas
First principles approach to the study of the ionic conductivity in TeO2-based glasses
ALONSO, R.; E. SCHULZ; TERNY, S.; FRECHERO M. A.
Congreso; XII TREFEMAC; 2014
Structural properties of Tellurite glasses modified with variable amounts of Ag+ and V5+ (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.