Molecular Dynamic Simulation of the Interfacial Characteristics of Nanocoating Graphite/Copper Composites

The proposed project aims to work on the molecular dynamic (MD) simulation of nanocoating graphite/copper composites under thermally or mechanically induced stress field. First, the MD simulation will be carried out on the composites with non-bonded interactions at the interfaces to find out the optimal match between coatings and substrates. Secondly, the chemical functionlization of coatings will be investigated to improve the interfacial adhesive strength. The optimal density of covalently bonded groups on the coatings will be obtained, which ensure that sufficient linkages to the substrate are provided without impeding too much the mechanical properties of the coatings. The traction-displacement relationship of the coating will be plotted to indicate the improvement of the interfacial characteristics.