Computational modeling of elastic constants as a function of temperature and composition in Zr–Nb alloys

Abstract

We used CALPHAD-type model to describe single crystal elastic constants of bcc solution phases in Zr–Nb system. The model parameters were evaluated by utilizing least square algorithm based on available experimental and first-principles data. The composition-polycrystalline elastic properties profiles of the Zr–Nb alloys of full composition were predicted and are in agreement with experimental data. The critical temperature corresponding to the dynamical stabilization of bcc pure Zr can be estimated to 600K and the critical composition corresponding to the dynamical stabilization of bcc Zr–Nb alloys at room temperature is about 4 at% Nb. The current calculations present an effective strategy to design biomedical alloys using a computational method.