Thermal conductivity and temperature in solid argon by nonequilibrium molecular dynamics simulations

Abstract

The phonon density of states in equilibrium and nonequilibrium solid argon was analyzed with the molecular-dynamics method and using the Lennard-Jones interaction. The computational method was validated by comparing the thermal conductivity and its finite-size effect to reference data. A small, but statistically significant, difference between the phonon density of states in thermal equilibrium and in a nonequilibrium stationary state was observed. The phonon density of states was used to characterize the local lattice temperature in the nonequilibrium case. The results were compared to the local temperature, as defined by the average kinetic energy.