Thermal boundary resistance at silicon-silica interfaces by molecular dynamics simulations

We use molecular dynamics simulations to study the heat transfer at the interface between crystalline Si and amorphous silica. In order to quantify the thermal boundary resistance, we compare the results of two simulation methods: one in which we apply a stationary thermal gradient across the interface, trying to extract the thermal resistance from the temperature jump; the other based on the exponential approach to thermal equilibrium, by monitoring the relaxation times of the heat flux exchanged across the interface. We compare crystalline Si/ amorphous Si vs. crystalline Si/ amorphous silica interfaces to assess the relative importance of structural disordering vs. chemistry difference. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3698325]