Multiscale Modeling of Heat Transfer in Graphene-Copper Nanocomposites

This study investigates the thermal properties of graphene-copper metal-matrix composites, resolving nanoscale structures through Non-Equilibrium Molecular Dynamics (NEMD) simulations and developing a continuum-upscaled model using homogenization. The continuum model is based on the NEMD findings and aims to predict the thermal properties of graphene-copper powders, which serve as feedstock material for Additive Manufacturing (AM).
Recent advances in AM have created new opportunities for realizing composite materials and novel parts with unique structures and properties. Here, the combination of graphene, a highly conductive two-dimensional material with an in-plane conductivity in the range of [3000-5000] W/mK, with copper is studied for its mechanical and heat transfer properties. However, accurately predicting the thermal and mechanical characteristics of the resulting material is challenging as the nanoscale interactions between the constituent elements on atomistic scales need to be translated to macroscopic material properties.
We have performed NEMD using LAMMPS to simulate the anisotropic thermal conductivity and interface resistance of graphene-copper nano-structures. Since research has shown that the thermal properties of interfaces are structure- and size-dependent, we have performed these simulations for various configurations. These are reference Representative Elementary Volumes (RVEs) on which upscaling should be based. We aim to establish a reliable mesoscale model based on nanoscale heat transport properties extracted from the RVEs of graphene-copper structures. Our poster presents findings from the heat transfer model, informed by nanoscale data, and features of the approach to a 3D reconstruction of the manufactured graphene-copper material.