Use of first principles and Thermo-Calc to identify potential low elastic modulus titanium-based alloys for biomedical applications

Abstract

High alloyed ß-phase stabilised titanium alloys are known to have low elastic moduli comparable to that of the human bone (˜30 GPa). The ß-phase in titanium alloys exhibits an elastic modulus of about 60-80 GPa, which is nearly half that of a-phase (100-120 GPa). In this work, an attempt to develop a ß-phase titanium-based alloy through first-principles calculations and Thermo-Calc calculations for biomedical applications was conducted. First-principles calculations were performed using the CASTEP code on a simple 2-atom bcc unit cell to predict the theoretical elastic modulus and mechanical stability of the Ti-Nb-Ta-Zr (TNTZ) system at 0 K. Thermo-Calc was used to determine the phase proportion diagrams of the proposed alloys at 500. The alloy comprised Ti-Nbx-Ta25-Zr5 (x = 5, 10, 20, 30, 40) (at.%). The theoretical results suggested that increasing niobium content introduced both mechanical (c' > 0) stability of the alloys. Alloy Ti-Nb5-Ta25-Zr5 gave the lowest elastic modulus of 55.23 ± 24.45 GPa which is half the elastic modulus of pure titanium (a phase). The phase proportion diagrams showed that up to 58.6 mol.% of ß phase was retained at 20 at.% Nb, although the Voigt-Reuss-Hill Young’s modulus calculated from first principles increased with increasing niobium content while the a/ß phase transformation temperature decreased down to 551.3C at 40 at.% Nb.