First-principles study of the Al(0 0 1)/Al3Ti(0 0 1) interfacial properties

The adhesion, stability, electronic structure, and bonding of Al/Al3Ti interfaces were studied using first-principles calculations. The six Al(0 0 1)/Al3Ti(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.

► Six Al(0 0 1)/Al3Ti(0 0 1) models were studied by using first-principles method.
► Influences of termination and stacking on the interfacial properties were examined.
► Al + Ti-terminated interfaces are stronger than Al-terminated ones.
► Center site stacking is preferential comparing to top and bridge site stacking.
► Al + Ti-terminated interface bonding is covalent; Al-terminated is mainly metallic.