Rigorous formalism of anharmonic atomistic Green's function for three-dimensional interfaces

Abstract

The traditional atomistic Green's function (AGF) was formulated in the harmonic regime, preventing it from capturing the role of anharmonicity in interfacial thermal transport. Incorporating anharmonicity into the AGF has long been desired but remains challenging. In this Rapid Communication, we developed an anharmonic AGF model to incorporate anharmonicity at interfaces in three-dimensional structures rigorously. Without any fitting parameters, we can obtain the thermal interface conductance using first-principles force constants as the only input. This Rapid Communication represents a significant step forward for the AGF.

Topics & Concepts