Direct ab initio MD simulation of silver ion diffusion in chalcogenide glasses
Disordered Systems and Neural Networks
2009-11-11 v1 Materials Science
Abstract
In this paper, we present new models of germanium selenide chalcogenide glasses heavily doped with silver. The models were readily obtained with ab initio molecular dynamics and their structure agrees closely with diffraction measurements. Thermal molecular dynamics simulation reveals the dynamics of Ag+ ions and the existence of trapping centers as conjectured in other theory work. We show that first principles simulation is a powerful tool to reveal the motion of ions in glass.
Keywords
Cite
@article{arxiv.cond-mat/0504477,
title = {Direct ab initio MD simulation of silver ion diffusion in chalcogenide glasses},
author = {De Nyago Tafen and D. A. Drabold and M. Mitkova},
journal= {arXiv preprint arXiv:cond-mat/0504477},
year = {2009}
}
Comments
3 pages, 3 figures, submitted to Phys. Stat. Sol. {b} Rapid Research Letters