First principles study of surface properties and oxygen adsorption on the surface of Al3Ti intermetallic alloys

The density functional theory (DFT) method was applied to study the structural, electronic and surface properties of low-index Al3Ti intermetallic materials. The surface energies and electronic structures of those surfaces were also discussed in this study. The calculated surface energies of the low-index surfaces of Al3Ti indicated that nonstoichiometric (110) surface with Al termination was the most stable surface. On this basis, the oxygen adsorption behavior of the (110)-Al surface was further studied to clarify the antioxidant mechanism of Al3Ti intermetallic alloys. Various adsorption sites of oxygen atoms on the (110)-Al surface were considered to identify the most stable adsorption configurations. According to the calculation results of adsorption energies, it was found that stability was maximized when oxygen was adsorbed at the Al–Al bridge site. Meanwhile, a density of state study indicated that adsorption of oxygen on the (110)-Al surface preferred to bond with Al atoms rather than Ti atoms.