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

TL;DR

This study uses ab initio molecular dynamics to model silver ion diffusion in germanium selenide glasses, revealing ion dynamics and trapping centers, and demonstrating the effectiveness of first-principles simulations in understanding ionic motion in glasses.

Contribution

The paper introduces new ab initio models of silver-doped germanium selenide glasses and analyzes ion dynamics, providing insights into trapping centers and ion motion.

Findings

Silver ions exhibit trapping behavior in the glass matrix

First-principles simulations accurately reproduce experimental structures

Ion dynamics are influenced by trapping centers

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.