The interfacial properties and fracture behavior of the graphite (0001)/Cu (111) interface from a first–principles investigation

Abstract

Interface considerably influences the properties of copper (Cu)–graphite composites. Therefore, considerable understanding of the interface is required to improve the mechanical and tribological properties of these composites. Because the graphite (0001) and Cu (111) interfaces are a good match, this study focuses on calculating the related properties of the interface structure using first–principles calculations. The parameter setting of this work is reasonable when comparing the theoretical and experimental results of the bulk Cu and graphite. Slabs of the nine-layer graphite (0001) and seven-layer Cu (111) surfaces have excellent convergence. The order of interfacial configuration stability is [Formula: see text] and HCP possesses the largest work of adhesion and smallest interface energy among the studied interface structures. Furthermore, the electron density and Mulliken population method are used to examine the interfacial bonds.