Use Of Classical Molecular Dynamics To Calculate The Thermal Conductivity Of A Silica Glass (In French)

Extensive classical molecular dynamic simulations to calculate the thermal conductivity of a model silica glass is used. 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 results taking into account finite size effects in a phenomenological way.