Modification engineering and electric field assisted selective microstructure in graphene/Cu: A theoretical study

Graphene's role in the grain growth mechanism of the matrix is still unclear as an ideal reinforcement for metal matrix materials. Meanwhile, the poor interface binding ability between graphene and metal leads to undesired physical and chemical properties. In this work, the mechanisms of boron (B) and hydroxyl-modified graphene in Cu grain growth and the influence of electric fields on graphene-Cu interfacial microstructure evolution are carried out via first-principles calculation. A robust interface structure can be obtained with the implantation of B and hydroxyl radical in graphene, as confirmed by the enhanced adsorption capability. The interface behaviors of graphene/Cu are performed by a diffusion energy barrier, population analysis, and charge density difference. The interfacial growth rate is influenced by graphene, B element, and hydroxyl radical, which contribute to the diverse microstructure of the composites. It is anticipated that this research will open new avenues for understanding the role of modified graphene and electric field-assisted structural evolution of graphene/Cu composites. Additionally, its objective is to provide theoretical advice on how to regulate and redesign the structure of graphene/metal composites.