Molecular Dynamics Prediction of the Thermal Resistance of Solid-Solid Interfaces in Superlattices

Molecular dynamics simulations are used to predict the thermal resistance of solid-solid interfaces in crystalline superlattices using a new Green-Kubo formula. The materials on both sides of the interfaces studied are modeled with the Lennard-Jones potential and are only differentiated by their masses. To obtain the interface thermal resistance, a correlation length in the bulk materials is first predicted, which approaches a system-size independent value for larger systems. The interface thermal resistance is found to initially increase as the layer length is increased, and then to decrease as the phonon transport shifts from a regime dominated by ballistic transport to one dominated by diffusive transport.