Computation of thermal conductivity of Si/Ge superlattices by molecular dynamics techniques

The effective thermal conductivity of devices including superlattice struct ures like laser diodes is mostly governed by interface resistance. We carri ed out an atomic study to overcome the complexity of phonon-based models by using the molecular dynamics technique. We simulate multilayer configurati ons using the conjugate gradient method to minimise the structure energy. R esults not using the conjugate gradient method are also presented. The cros s plane heat flux and thermal conductivity are then deduced for both cases and the observed discrepancies are discussed. (C) 2000 Elsevier Science Ltd . All rights reserved.