Effects of Ta content on the phase stability and elastic properties of β Ti–Ta alloys from first-principles calculations

Abstract

The effects of Ta content on the phase stability, the elastic property and the electronic structure of β type Ti–Ta alloys were studied from first-principles calculations based on the density functional theory. It is found that the phase stability, tetragonal shear constant C′, bulk modulus, elastic modulus and shear modulus of β type Ti–Ta alloys increase with the Ta content increasing monotonously. The lowest elastic modulus of the alloys is realized when the valence electron number ( e/ a) is around 4.25. Moreover, the phase stability of the alloys was discussed based on the calculated density of state (DOS).