Sodium diffusion through amorphous silica surfaces: A molecular dynamics study

TL;DR

This study uses molecular dynamics simulations to investigate sodium atom diffusion in amorphous silica surfaces, revealing that sodium's local environment near surfaces resembles that inside bulk sodo-silicate glasses, aligning with experimental findings.

Contribution

It provides new insights into sodium diffusion and local environments at silica surfaces using molecular dynamics, bridging simulation and experimental results.

Findings

Sodium atoms near surfaces have environments similar to bulk glasses.

Diffusion behavior aligns with recent experimental observations.

Structural analysis supports the similarity between surface and bulk sodium environments.

Abstract

We have studied the diffusion inside the silica network of sodium atoms initially located outside the surfaces of an amorphous silica film. We have focused our attention on structural and dynamical quantities, and we have found that the local environment of the sodium atoms is close to the local environment of the sodium atoms inside bulk sodo-silicate glasses obtained by quench. This is in agreement with recent experimental results.