Phase Stability and Elastic Properties of Ti-Mo-X (X=Ta,Nb,Zr) Alloys From First-principles Calculations

摘要

The phase stability and elastic properties of Ti-Mo-X (X=Ta,Nb,Zr) alloys were investigated by the use of the first-principles method. Calculated cohesive energies suggest that Ta and Nb improve the phase stability of β phase, which shows an excellent agreement with experiment. In addition, the bulk,elastic and shear modulus,as well as tetragonal shear constant of Ti-Mo-Ta alloys were calculated by using the Voigt-Reuss-Hill averaging method. The results indicate that the lowest elastic modulus (68. 94GPa) is acquired when the Ta content is 18. 75 at. %. The effect of interactions between alloying atoms on elastic properties is briefly discussed