· Studies of thermal properties of Aluminum composites using molecular dynamics simulation

Graphene (Gr) and hexagonal boron nitride (h-BN) are well known as promising thermal interface materials due to their outstanding thermal properties. In this study, we present a systematic investigation of the thermal conductivity of composites comprising Aluminum and Gr or h-BN using molecular dynamics simulations. The composite matrix consists of multiple layers, with the interface material sandwiched between aluminum layers through non-bonded van der Waals interactions. We explored the influence of various parameters, including temperature, defects, the number of interface material layers (Gr and h-BN), and size effects on the thermal conductivity of these composites. We will provide a detailed discussion of relevant structural modifications and the underlying mechanisms at the atomic scale.