Molecular dynamics simulations of non-Fourier heat conduction

Abstract

Unsteady heat conduction is known to deviate significantly from Fourier’s law when the system time and length scales are within certain temporal and spatial windows of relaxation. Classical molecular dynamics simulations were used to investigate unsteady heat conduction in argon thin films with a sudden temperature increase or heat flux at one surface to study the non-Fourier heat conduction effects in argon thin films. The studies were conducted with both pure argon films and films with vacancy defects. The temperature profiles in the argon films showed the existence of mechanical waves when the thin film was suddenly heated and the wave nature of the heat propagation. The flux phase relaxation time, τ q , and the temperature phase relaxation time, τ t , were calculated from the temporal variations of the energy flux and temperature distribution in the film. Comparisons of the MD temperature profiles with temperature profiles predicted by Fourier’s law show that Fourier’s law is not able to predict the temperature variations with time. Different film thicknesses were also studied to illustrate the variation of the time needed for the films to reach steady-state temperature profiles after a sudden temperature rise at one surface and to illustrate the finite speed of the energy waves.