Lattice dynamic simulation of silicon thermal conductivity

In this work, we perform MD simulations of the thermal conductivity of bull ; silicon single crystals from a computation domain smaller than the phonon mean free path. We impose cyclic boundary conditions in all directions and assume that the phonon scattering is not affected since phonon energy and momentum are conserved through the boundaries. The wavelength cut-off issue due to the system size is corrected via spectral analysis of the heat Aux so that the thermal conductivity values become size independent. The consis tency of our assumptions is supported by a set of runs probing the sensitiv ity of the simulation results to temperature and system size. (C) 1999 Else vier Science B.V. All rights reserved.