Dynamical Behavior of Heat Conduction in Solid Argon

Equilibrium molecular dynamics is performed to obtain the thermal conductivity of crystalline argon using the Green-Kubo formalism, which permits the study of dynamical details of the transport process. A large system run to longer times is used to derive the heat flux autocorrelation functions from the low temperature solid to the liquid state. The power spectrum of an autocorrelation function reveals the change in the nature of the underlying atomic motions across the temperature range