Molecular dynamics calculation of the thermal conductivity of vitreous silica

TL;DR

This study employs classical molecular dynamics simulations to accurately compute the thermal conductivity of vitreous silica across a wide temperature range, aligning well with experimental data above 20K.

Contribution

It demonstrates a parameter-free simulation approach that directly applies standard heat transport equations to model silica glass thermal conductivity.

Findings

Good agreement with experimental data above 20K

Finite size effects explain the low-temperature plateau around 10K

Simulation results span 10 to 1000 Kelvin

Abstract

We use extensive classical molecular dynamics simulations to calculate the thermal conductivity of a model silica glass. Apart from the potential parameters, this is done with no other adjustable quantity and the standard equations of heat transport are used directly in the simulation box. The calculations have been done between 10 and 1000 Kelvin and the results are in good agreement with the experimental data at temperatures above 20K. The plateau observed around 10K can be accounted for by correcting our results taking into account finite size effects in a phenomenological way.