Molecular Dynamics Modeling of Heat Transport in Metals and Semiconductors

Interfacial thermal transport is of great importance in a number of practical applications where interfacial resistance between layers is frequently a major bottleneck to effective heat dissipation. For example, efficient heat transfer at silicon/aluminum and silicon/copper interfaces is very critical in power electronics packages used in hybrid electric vehicle applications. It is therefore important to understand the factors that govern and impact thermal transport at semiconductor/metal interfaces. Hence, in this study, we use classical molecular dynamics modeling to understand and study thermal transport in silicon and aluminum, and some preliminary modeling to study thermal transport at the interface between silicon and aluminum. A good match is shown between our modeling results for thermal conductivity in silicon and aluminum and the experimental data. The modeling results from this study also match well with relevant numerical studies in the literature for thermal conductivity. In addition, preliminary modeling results indicate that the interfacial thermal conductance for a perfect silicon/aluminum interface is of the same order as experimental data in the literature as well as diffuse mismatch model results accounting for realistic phonon dispersion curves.