Surface Properties of Ti2AlV (100) and (110) Surfaces Using First-Principle Calculations

Abstract

Ti2AlV alloys are commonly employed as structural materials in electronics, metallurgy, and other industries because of their outstanding properties. Knowledge about their surface properties is lacking and limited at the atomic level. In this work, structural, electronic, and stabilities of Ti2AlV surfaces were investigated using the density functional theory approach. This study also looked at the surface energies and work functions of various surfaces. According to our findings, it was found that the (110) surface is thermodynamically stable with lower surface energy than the (100) surface. It was discovered that the surface energy increases with regard to the thickness of the surface slab. Furthermore, the work function of the (110) surface was found to be increasing than that of the (100) surface. Moreover, the work function was found to increase with increasing number of layers in both surfaces. The partial and total density of states of Ti2AlV (100) and (110) were also studied. It was also found that the Fermi level lies at the minimum curve in the TDOS graphs for the Ti2AlV (110) surface while lies at the maximum in (100) surface.