Ab initio study of the elastic properties of body-centered cubic Ti-Mo-based alloys.

Ab initio calculations on the single-crystal elastic constants (C ij), Zener anisotropy ratio (C 44 / C ′), and single-crystal Young's moduli (E [hkl]) for bcc Ti-Mo- M (M = Mg, Mn, Ni, Zr, Nb, and W) ternary solid solutions as a function of Mo and M contents. • The theoretical elastic moduli of Ti-Mo agree with the available calculated and experimental data. • Complex alloying effects are found in the lattice constants and elastic properties. • Mn, Ni, Nb, Zr, and W enhance both the Young's modulus and the stability of the β phase. • The single crystal Young's moduli of the Ti-Mo - based alloys show a strong elastic anisotropy. Using ab initio alloy theory, we systemically investigate the effect of alloying elements on the elastic properties of body-centered cubic (bcc) Ti 1− x − y Mo x M y (0.05 ≤ x ≤ 0.2; 0 ≤ y ≤ 0.4; M = Mg, Mn, Ni, Zr, Nb, and W) alloys. The theoretical single-crystal and polycrystalline elastic moduli of Ti 1− x Mo x (0.05 ≤ x ≤ 0.2) agree well with the available experimental values and previous theoretical data. The lattice parameters of Ti-Mo- M ternary alloys significantly increase (decrease) with increasing Mg and Zr (Mn and Ni) contents, while remain almost constant for Nb and W additions. It is found that Mg is a promising alloying element that could decrease the Young's modulus of bcc Ti-Mo alloys, but its content should be as small as possible since the stability of the β phase decreases with increasing Mg concentration. On the other hand, Mn, Ni, Nb, Zr, and W enhance the Young's modulus and the stability of the β phase. [ABSTRACT FROM AUTHOR]