Computational Design and Development of a Potent Nano-Structured Zr–Nb Alloy for Dental Implants

Abstract

This work reports development of a Zr–Nb alloy with optimized composition through an integrated approach comprising of MD simulations and experiments, for dental implants. The alloy was designed on the basis of Young's modulus and hardness estimated by MD based nanoindentation modelling and assessment of the alloy manufactured through vacuum arc melting process was done by characterization of relevant properties. The Zr-20 wt% Nb alloy showed a perfect balance of hardness (5.73 GPa) and Young's modulus (26.18 GPa). Experiments agreed well with these predictions. XRD analysis confirmed the presence of single β phase structure in Zr-20 wt% Nb alloy and average crystallite size of ~13.6 nm. Surface characterization via FE-SEM, AFM, and EDX verified morphology and elemental composition. The enhanced hardness is attributed to solid solution strengthening and nanostructuring, while β phase stabilization maintained a low Young's modulus. The alloy demonstrated excellent in vitro biocompatibility (100% cell viability) with good cell proliferation and metabolic activity in HEK293T cells over 48-hour exposure period. It exhibited moderate hydrophilicity (θ = 52.17°) and superior electrochemical stability in artificial saliva, evidenced by a low corrosion current density and noble corrosion potential (i_corr = 6.14 μA/cm², E_corr = −0.144 V), reinforcing its potential for biomedical applications.