First-principles investigation of β phase stability and elastic property of Ti-Mo alloys

The energy, electronic structure and elastic property of the Ti-Mo binary alloys with Mo contents ranging from 4.17% to 37.5% (atomic fraction) were calculated using the method of super-cell and augmented plane waves plus local orbitals within generalized gradient approximation. Based on the calculated results, the influences of Mo contents on the 3 phase stability and elastic property of Ti-Mo alloys were investigated. The results showed that the 0 phase stability, tetragonal shear constant C', bulk modulus, Young's modulus and shear modulus of Ti-Mo alloys increase monotonously with increasing Mo contents. When the content of Mo is 4.77%, the constant C' reaches nearly zero, consequently, the alloy achieves low phase stability and low elastic modulus.