title: Study of low-modulus biomedical β Ti-Nb-Zr alloys based on single-crystal elastic constants 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 <100> direction matching that of bone were found. The current results present an effective strategy for designing low modulus biomedical alloys using computational modeling.
authors.affiliation: School of Material Science and Engineering, Central South University, Changsha, Hunan 410083, China.
authors.forename: Xing
authors.initials: X
authors.lastname: Wang
authors.affiliation: School of Material Science and Engineering, Central South University, Changsha, Hunan 410083, China.
authors.forename: Ligang
authors.initials: L
authors.lastname: Zhang
authors.affiliation: School of Material Science and Engineering, Central South University, Changsha, Hunan 410083, China.
authors.forename: Ziyi
authors.initials: Z
authors.lastname: Guo
authors.affiliation: College of Automotive and Mechanical Engineering, Changsha University of Science and Technology, Changsha 410114, China.
authors.forename: Yun
authors.initials: Y
authors.lastname: Jiang
authors.affiliation: College of Physical Science and Technology, Guangxi University, Nanning, Guangxi 530004, China.
authors.forename: Xiaoma
authors.initials: X
authors.lastname: Tao
authors.affiliation: School of Material Science and Engineering, Central South University, Changsha, Hunan 410083, China. Electronic address: pdc@csu.edu.cn.
authors.forename: Libin
authors.initials: L
authors.lastname: Liu
mesh_terms: D000497:Alloys; D016880:Anisotropy; D001672:Biocompatible Materials / Q000737:chemistry*; D055119:Elastic Modulus; D008422:Materials Testing; D009556:Niobium; D014025:Titanium; D015040:Zirconium
chemical_list: D000497:Alloys; D001672:Biocompatible Materials; D009556:Niobium; D015040:Zirconium; D014025:Titanium
keywords: Biomedical; CALPHAD method; Elastic properties; Titanium alloys