Study of effect of Mo on β phase stability and theoretical strength of Ti-Mo binary alloy by first-principle

Binding energy and electron structure of Ti-Mo binary alloys with different composition were calculated by Plane wave pseudopotential method and super-cell method on the base of density function theory, and unaxial theoretical tensile strengths of the alloys were obtained by binding energy curve of the deformed super-cell. Effects of the Mo content on the stability and strength of β-type Ti-Mo binary alloy together with their mechanisms were also studied. It is shown that the stability and strength of β-type Ti-Mo binary alloy increase with the increasing of Mo content; the analysis of density of states shows that the reinforcement of the bond between Ti and Mo make the theoretical strength of Ti-Mo binary alloys increase.