First-principles study on the effect of alloying elements on the elastic deformation response in β-titanium alloys

Theoretical deformation response of hypothetical beta-titanium alloys was investigated using firstprinciples calculation technique under periodic boundary conditions. Simulation was carried out on hypothetical 54-atom supercell of Ti-X (X = Cr, Mn, Fe, Zr, Nb, Mo, Al, and Sn) binary alloys. The results showed that the strength of Ti increases by alloying, except for Cr. The most effective alloying elements are Nb, Zr, and Mo in the current simulation. The mechanism of bond breaking was revealed by studying the local structure around the alloying element atom with respect to volume change. Moreover, the effect of alloying elements on bulk modulus and admissible strain was investigated. It was found that Zr, Nb, and Mo have a significant effect to enhance the admissible strain of Ti without change in bulk modulus. (C) 2015 AIP Publishing LLC.