First-principles study of the Al(0 0 1)/Al ₃Ti(0 0 1) interfacial properties

The adhesion, stability, electronic structure, and bonding of Al/Al ₃Ti interfaces were studied using first-principles calculations. The six Al(0 0 1)/Al ₃Ti(0 0 1) interface models were calculated to clarify the influence of atom termination and stacking sequence on the interface stability and fracture toughness. The interface adhesion for Al + Ti-terminated interface is stronger than that for Al-terminated interface. The center site stacking sequence is preferential comparing to the top and bridge site stacking. The Al + Ti-terminated interface with center-site stacking is most thermodynamic stable than the others, and the electron density and density of states show that the interfacial bonding of Al + Ti-terminated interface has covalent feature, while the bonding of Al-terminated interface is mainly metallic.