Influence of alloying elements Nb, Zr, Sn, and oxygen on structural stability and elastic properties of the Ti2448 alloy

The mechanisms of how alloying elements and oxygen influence the stability and elastic properties of binary Ti-X (X = Nb, Zr, or Sn) and Ti2448 (Ti-24Nb-4Zr-8Sn in wt.%) alloys are studied via first principles calculations. In addition to the fully disordered solid solution phase, we consider 44 quasirandom configurations to search for the possible distributions of the alloying elements in Ti2448. Our results show that all alloying elements considered here are good β-stabilizers for Ti, and the formation energies are greatly affected by their distributions. The site preference of oxygen and its concentration dependence in binary Ti alloys and in Ti2448 are also investigated. Oxygen prefers to occupy the octahedral site regardless of the concentrations of the alloys and strongly interacts with Ti and Nb in Ti-Nb. The elastic properties of Ti2448 alloy and the influence of oxygen on the elastic parameters are evaluated. The calculated polycrystalline Young's modulus of the Ti2448 alloy is very close to that of the human bone (10-40 GPa). We find that oxygen has a weak effect on the elastic moduli of Ti2448. The electronic structures are analyzed to reveal how the alloying elements and oxygen influence the stability of binary Ti-X and Ti2448 alloys.