Direct ab initio MD simulation of silver ion diffusion in chalcogenide glasses

Details Direct ab initio MD simulation of silver ion diffusion in chalcogenide glasses Direct ab initio MD simulation of silver ion diffusion in chalcogenide glasses

2005-04-19

arxiv.org/abs/cond-mat/0504477v1

Physics

Condensed Matter

Disordered Systems and Neural Networks

3 pages, 3 figures, submitted to Phys. Stat. Sol. {b} Rapid Research Letters

Scientific paper

10.1002/pssb.200510023

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.

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