Origin of low Young modulus of multicomponent, biomedical Ti alloys - Seeking optimal elastic properties through a first principles investigation

Multicomponent, biomedical β-Ti alloys offer ultra-low Young modulus values that are related to a unique and poorly understood reduction of C44 and C′ elastic constants in comparison with binary systems. The elastic properties of such materials are difficult to control due to the large variations occurring even for a small change in chemical composition, which cannot be explained using existing theories. In this article, we investigate the above issues through systematic ab initio elastic constants calculations for a series of binary, ternary and quaternary Ti alloys. Special attention is paid to examining the reliability of the methodology adopted and to clarifying the atomic scale mechanisms that affect the mechanical properties of the systems analysed. It was found that the lower boundary of the polycrystalline Young modulus of Ti-Nb-base β phase is close to 50 GPa, and strongly depends on two specific electronic hybridisations related to niobium and simple metals addition that control C44 and C′. Based on the relationship established between electronic structure and mechanical properties, we propose several quaternary alloys whose directional <100> Young modulus values are equal or similar to that of human bones. Some electronic-based guidelines for designing new multicomponent β-Ti alloys are also formulated.