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

The alpha -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 angstrom), the minimum interface energy (-3.401 J/m(2)), and the largest work of adhesion (3.102 J/m(2)), 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.

Automated summary

The alpha -Ti (0001)/TiC (111) interface was studied using first-principles calculations and experiments, leading to the establishment of two atomic terminals and four interface models. Good agreement was observed between calculation and experimental data. The C-termination-hollow-sited interface was found to be the most stable with the smallest interfacial distance, minimum interface energy, and largest work of adhesion. Bond analysis revealed that Ti-C covalent bonds across the interface contributed mainly to the interfacial bonding strength.