Molecular dynamics simulation on thermal boundary resistance of superlattice structure

Non-equilibrium molecular dynamics (NEMD) simulations were performed to calculate the interface thermal boundary resistance of Si/Ge superlattice structure. The simulation results show that the thermal boundary resistances of interfaces closest to the hot bath are likely to control the heat transport capability of the structure system. The effects of period thickness and temperature on thermal boundary resistances were also obtained by the simulation. The thermal boundary resistances decrease with the increase in the period thickness of the structure, and the heat transport capability is enhanced for that. The effects of inelastic scattering at the interfaces lead to a reduction in the overall thermal boundary resistances for the system with an increase in temperature.