Study of low-modulus biomedical β Ti-Nb-Zr alloys based on single-crystal elastic constants modeling.

TLDR: CALPHAD-type modeling was used to describe the single-crystal elastic constants of the bcc solution phase in the ternary Ti-Nb-Zr system and presents an effective strategy for designing low modulus biomedical alloys using computational modeling.

Abstract: CALPHAD-type modeling was used to describe the single-crystal elastic constants of the bcc solution phase in the ternary Ti-Nb-Zr system. The parameters in the model were evaluated based on the available experimental data and first-principle calculations. The composition-elastic properties of the full compositions were predicted and the results were in good agreement with the experimental data. It is found that the β phase can be divided into two regions which are separated by a critical dynamical stability composition line. The corresponding valence electron number per atom and the polycrystalline Young׳s modulus of the critical compositions are 4.04-4.17 and 30-40GPa respectively. Orientation dependencies of single-crystal Young׳s modulus show strong elastic anisotropy on the Ti-rich side. Alloys compositions with a Young׳s modulus along the direction matching that of bone were found. The current results present an effective strategy for designing low modulus biomedical alloys using computational modeling.