Structural properties of various sodium thiogermanate glasses through DFT-based molecular dynamics simulations
Abstract
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.
Keywords
Cite
@article{arxiv.cond-mat/0607158,
title = {Structural properties of various sodium thiogermanate glasses through DFT-based molecular dynamics simulations},
author = {Sebastien Blaineau and Philippe Jund},
journal= {arXiv preprint arXiv:cond-mat/0607158},
year = {2009}
}
Comments
9 pages, 7 figures; to be published in Phys. Rev. B