Structural stability of Cubic Ti2AlV and Tetragonal TiAl2V using first principle calculations

Abstract

TiAlV intermetallic alloys are used as key functional materials in various industries due to their superior properties. However, our understanding of their structural phase stabilities is still limited and remains confined. In this work density functional theory approach was employed to investigate the structural and electronic stability of cubic Ti2AlV and tetragonal TiAl2V phases. The stabilities of these structures were determined by calculating the heats of formation and electronic properties. The calculated heats of formation values revealed that both phases are thermodynamically stable since Hf <0. Moreover, it was found that the TiAl2V structure is energetically more stable than Ti2AlV. Also, the partial density of states was studied to investigate the electronic properties.