Simulation of thermal conductivity and heat transport in solids

TL;DR

This paper uses molecular dynamics simulations to study thermal conductivity and heat transport mechanisms in crystalline and amorphous solids, focusing on energy spreading, phonon decay, and material-specific behaviors.

Contribution

It introduces a simulation approach combining shock waves, heat pulses, and phonon excitation to analyze heat transport in solids with different structures.

Findings

Energy spreading patterns differ between crystals and glasses.

Phonon decay times vary with material and excitation mode.

Thermal conductivity insights are obtained for Selenium and SiO2.

Abstract

Using molecular dynamics (MD) with classical interaction potentials we present calculations of thermal conductivity and heat transport in crystals and glasses. Inducing shock waves and heat pulses into the systems we study the spreading of energy and temperature over the configurations. Phonon decay is investigated by exciting single modes in the structures and monitoring the time evolution of the amplitude using MD in a microcanonical ensemble. As examples, crystalline and amorphous modifications of Selenium and $\rm{SiO_2}$ are considered.