Coarse-grained molecular dynamics model to evaluate the mechanical and thermal properties of graphene/copper composites

This article applies the coarse-grained (CG) molecular dynamics model of graphene to establish a new composite material CG model to expand the time range of atomic simulation of graphite/copper composite materials. We will combine the CG model of graphene structure and CG model of copper to calculate the thermal and mechanical properties of graphite/copper composites, including interface thermal resistance, thermal conductivity of composite materials, influence of graphite volume fraction on thermal conductivity of composite materials, as well as interface bonding analysis and uniaxial tensile properties of composite materials. For graphite/copper composite materials with a graphite volume fraction of 48.57%, the errors in thermal conductivity and uniaxial tensile properties calculated by the CG model (n = 2) compared to the AA model are only 4.2% and 3%, respectively, and save 69% of the calculation time. The CG model construction method proposed in this article can also be expected to be used for studying composite materials composed of graphite and other metals.Graphical AbstractAA model and CG model of graphene/copper composite.