Ti-Al-V alloys have become the most widely used alloys and have piqued the interest of many industries, including electronics, gas turbines, automobiles, aerospace, energy, chemical and biomedical applications. However, these alloy materials have inherent limitations such as surface roughness, porosity and a high affinity for oxygen. Because of the surface instability and roughness, the material's application is limited. Computational modelling and simulation have been employed to investigate the surface oxidation and corrosion mechanism on Ti2AlV (110) surface.

Computational and atomic simulation models are used to probe what happens at the atomic scale in solid, gas and liquid states. Surface properties are especially important because of their diverse applications, which include catalysis, physical and chemical surface conditions, and theoretical analysis of metallic surfaces requires extensive knowledge of electronic structures.