Abstract: The energetic, electronic structure and elastic property of β-type Ti1−xXx (X=Nb and Mo, x=0.041 7, 0.062 5, 0.125 0, 0.187 5, 0.250 0, 0.312 5 and 0.375) binary alloys were calculated by the method of supercell and augmented plane waves plus local orbitals within generalized gradient approximation. The elastic moduli of the polycrystals for these Ti1−xXx alloys were calculated from the elastic constants of the single crystal by the Voigt-Reuss-Hill averaging method. Based on the calculated results, the influence of X content on the phase stability and elastic property of β-type Ti1−xXx alloys was investigated. The results show that the phase stability, tetragonal shear constant C′, bulk modulus, elastic modulus and shear modulus of β-type Ti1−xXx alloys increase with an increase of X content monotonously. When the valence electron number of β-type Ti1−xXx alloys is around 4.10, i.e. the content of Nb is 9.87% (molar fraction) in the Ti-Nb alloy and Mo is 4.77% (molar fraction) in Ti-Mo alloy, the tetragonal shear constant is nearly zero. The Ti1−xXx alloys achieve low phase stability and low elastic modulus when the tetragonal shear constant reaches nearly zero. In addition, the phase stability of β-type Ti1−xXx alloys was discussed together with the calculated electronic structure.

Key words: Ti alloy; elastic property; phase stability; electronic structure; First-Principle