First-principles calculations on the interface of the Al/TiC aluminum matrix composites

•TiC reinforced AMCs were synthesized by spark plasma sintering.•Orientation relationship between Al and TiC in the interface was determined.•Atomic structure, work of adhesion and electronic structure of Al/TiC interface were calculated by first-principles method. The Al-TiC composites with different TiC contents were synthesized by spark plasma sintering. The microstructure and tensile properties were investigated by the experimental tests. In order to theoretically clarify the properties of interface between the matrix and particles, the atomic structure, ideal work of adhesion (Wad) and electronic structure of Al/TiC interface were calculated by first-principles method based on the interfacial relationship between Al and TiC. For the crystal structures of Al(1 2 1)/TiC(1 1 1) interface, the Wad value of C-terminated Al(1 2 1)/TiC(1 1 1) interfaces were much larger than the Wad value of Ti-terminated Al(1 2 1)/TiC(1 1 1) interfaces. The charge density difference, Bader charges and density of state (DOS) analyses of Al(1 2 1)/TiC(1 1 1) interface suggested that the interfacial bonding was mainly attributed to the Al-C ionic bonding and covalent bonding, as well as the Al-Ti metallic bonding. The Al-C ionic bonding and covalent bonding was stronger than the Al-Ti metallic bonding.