The interfacial structure of α -Ti/TiC in graphene-reinforced Ti6Al4V matrix composite coating prepared by laser cladding: first-principles and experimental

The α-Ti (0001)/TiC (111) interface was studied by first-principles calculations and experiments. Two atomic terminals and four interface models have been established by first principles. Good agreement has been observed between our calculation and experimental data. Moreover, from the results of calculations, the C-termination-hollow-sited interface had the smallest interfacial distance (2.078 A), the minimum interface energy ( − 3.401 J/m2), and the largest work of adhesion (3.102 J/m2), which was the most stable. By studying the charge density, charge density difference, and the partial density of states (PDOS), Ti-C covalent bonds and Ti–Ti metallic bonds are formed across the interface, which increased interfacial bonding strength. However, the interfacial bonding is more mainly contributed from the Ti-C covalent bonds.