2 research outputs found
Structural properties of various sodium thiogermanate glasses through DFT-based molecular dynamics simulations
We present a study of the structural properties of (x)NaS-(1-x)GeS
glasses through DFT-based molecular dynamics simulations, at different sodium
concentrations (). 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.Comment: 9 pages, 7 figures; to be published in Phys. Rev.