Coupling of ion and network dynamics in lithium silicate glasses: a computer study

TL;DR

This study uses molecular dynamics simulations to analyze how lithium ions and oxygen network dynamics interact in lithium silicate glasses, revealing a cooperative sliding door mechanism that influences ion mobility.

Contribution

The paper introduces new numerical techniques to identify ion hops and analyze the microscopic interplay between ions and network in lithium silicate glasses.

Findings

Ion and oxygen dynamics are cooperatively linked via a sliding door mechanism.

Local network fluctuations are crucial for lithium ion mobility.

The study provides detailed microscopic insights into ion-network interactions.

Abstract

We present a detailed analysis of the ion hopping dynamics and the related nearby oxygen dynamics in a lithium meta silicate glass via molecular dynamics simulation. For this purpose we have developed numerical techniques to identify ion hops and to sample and average dynamic information of the particles involved. This leads to an instructive insight into the microscopic interplay of ions and network. It turns out that the cooperative dynamics of lithium and oxygen can be characterized as a sliding door mechanism. It is rationalized why the local network fluctuations are of utmost importance for the lithium dynamics.