Novel Biomedical Ti-Based Alloys with Low Young’s Modulus: A First-Principles Study

Treatment options for osteoarticular diseases include physical ultrasound therapy, assistive de-vices, and biomedical bone alloys. Biomedical alloys are wide used in biomedical applications due to their favorable properties for biocompatibility, mechanical strength, and corrosion resistance. Among titanium-based alloys, those with remarkable mechanical properties are especially popular for medical implant applications. However, the Young's modulus (E) of current titanium-based alloys is much higher than that of human bone, which can cause bone tissue damage. To address this issue, new titanium-based alloys have been designed using the cluster-plus-glue-atom model, which modifies glue atoms. First-principles calculations were used to study the mechanical stability and elastic properties of these new structures. The results show that these new structures have elastic properties within the range of human bone and exhibit excellent ductility. In particular, the lowest E can reach about 7 GPa. These new titanium-based alloy structures are suitable for use as bone implants due to their appropriate elastic properties. This paper provides theoretical guidance for the alloy design of titanium-based alloys for use in biomedical materials.