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Structural properties of various sodium thiogermanate glasses through DFT-based molecular dynamics simulations

Sebastien Blaineau·Philippe Jund
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Abstract

We present a study of the structural properties of (x)Na$_2$S-(1-x)GeS$_2$ glasses through DFT-based molecular dynamics simulations, at different sodium concentrations ($0<x<0.5$). We computed the radial pair correlation functions as well as the total and partial structure factors. We also analyzed the evolution of the corner- and edge-sharing intertetrahedral links with the sodium concentration and show that the sodium ions exclusively destroy the former. With the increase of the sodium concentration the ``standard'' FSDP disappears and a new pre-peak appears in the structure factor which can be traced back in the Na-Na partial structure factor. This self organization of the sodium ions is coherent with Na-rich zones that we find at high modifier concentration.

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Sebastien Blaineau, Philippe Jund. 2006-07-06. Structural properties of various sodium thiogermanate glasses through DFT-based molecular dynamics simulations. https://doi.org/10.1103/physrevb.74.054203

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