Size Effect of Lattice Thermal Conductivity Across Nanoscale Thin Films by Molecular Dynamics Simulations

Abstract

Thermal conductivity in the normal direction of ultra-thin dielectric films is predicted by molecular dynamics calculations for argon crystal. For film thicknesses of about 2-10 nm within which real measurements cannot yet be implemented, the size dependence of lattice thermal conductivity is captured and a remarkable thermal conductivity drop is found as compared with bulk experimental data. This size effect demonstrates that phonon-boundary scattering in thin films may also be very significant at high temperatures even above the Debye temperature. The influence of different potential models is examined according to the comparison between results from the Lennard-Jones potential and a soft-sphere potential.