Bidirectionally tuning Kapitza conductance through the inclusion of substitutional impurities

Abstract

We investigate the influence of substitutional impurities on Kapitza conductance at coherent interfaces via non-equilibrium molecular dynamics simulations. The reference interface is comprised of two mass-mismatched Lennard-Jones solids with atomic masses of 40 and 120 amu. Substitutional impurity atoms with varying characteristics, e.g., mass or bond, are arranged about the interface in Gaussian distributions. When the masses of impurities fall outside the atomic masses of the reference materials, substitutional impurities impede interfacial thermal transport; on the other hand, when the impurity masses fall within this range, impurities enhance transport. Local phonon density of states calculations indicate that this observed enhancement can be attributed to a spatial grading of vibrational properties near the interface. Finally, for the range of parameters investigated, we find that the mass of the impurity atoms plays a dominant role as compared to the impurity bond characteristics.