Si crystal thermal conductance in the THz frequency range by molecular dynamics

No simple theoretical approach is able to provide the thermal behavior at heat carriers frequencies since individual phonon modes are excited. We propose to use the molecular dynamics technique to directly compute a thermal admittance derived from the time autocorrelation of the equilibrium heat flux fluctuations. Results show that individual phonon eigen-modes are excited and the corresponding thermal conductance is four times smaller compared to the one observed at lower frequencies. (C) 2002 Elsevier Science B.V. All rights reserved.