Tensile and Compressive Behavior of CHC‐Reinforced Copper using Molecular Dynamics

Graphene has been extensively studied as nanofiller to produce ultra‐strong and ductile metal nanocomposites but challenges such as poor adhesion at the metal–carbon interface have yet to be met. Carbon honeycombs (CHCs) are highly porous 3D graphene networks that possess a very large surface area‐to‐volume ratio, an outstanding physical absorption capacity and notable mechanical properties. Herein, these recently synthetized 3D CHCs are introduced in copper as nanofillers, and the mechanical properties of the nanocomposites, such as elastic modulus, tensile strength, failure strain, compressive strength, and critical strain, are obtained using molecular dynamics simulations. Three CHC lattice types are studied, and the metal–carbon interface is accurately modeled by using melting and recrystallization of the copper matrix around the nanofiller. Gains between 28% and 50% are obtained for the Young's modulus, while the tensile strength improved between 43% and 49%. Pullout tests reveal that the copper nanopillars that form by the filling of the honeycomb cells of CHC by copper atoms considerably increase the pullout force and are responsible for improvements in adhesion and in loading stress transfer.