医用低弹性模量Ti-xFe合金的第一性原理计算  

First Principles Calculation of Ti-xFe Alloys with Low Elastic Modulus for Medical Applications

作　　者：刘恩智 汤勇 李永昆 刘少辉 吴文专 疏达[1] LIU Enzhi;TANG Yong;LI Yongkun;LIU Shaohui;WU Wenzhuan;SHU Da(School of Mechanical Engineering,Anhui Polytechnic University,Wuhu Anhui 241000,China)

机构地区：[1]安徽工程大学机械工程学院,安徽芜湖241000

出　　处：《佳木斯大学学报（自然科学版）》2024年第6期63-66,共4页Journal of Jiamusi University：Natural Science Edition

基　　金：安徽未来技术研究院企业合作项目(2023qyhz23);鸠江区产业协同创新专项基金项目(2022cyxtb3)。

摘　　要：传统的钛合金(Ti6Al4V)在医学领域有广泛的应用,但是弹性模量相对人体骨骼过高会导致“应力屏蔽”。为了设计低弹性模量医用钛合金,采用密度泛函理论的计算方法。利用Voigt-Reuss-Hill近似函数,计算了Ti-xFe(x=6.25,12.5,18.75,25,31.25%)弹性特性以及钛铁合金β相稳定性。计算结果表明随着铁元素的含量增大结合能减小,因此Fe元素可以增加β钛合金的稳定性。普氏比(B/G)和泊松比(ν)计算结果表明,Ti-xFe合金具有较好的延展性。Ti-xFe(x=18.75%)的C_(44)最小和杨氏模量最低为47.60 GPa,且四方剪切常数C_(44)和杨氏模量正相关。The traditional titanium alloy,Ti6Al4V,is extensively utilized in the medical field.Nevertheless,the occurrence of"stress shielding"arises when the modulus of elasticity is excessively high compared to human bone.Density functional theory is utilized to design medical titanium alloys with a reduced elastic modulus.The elastic properties of Ti-xFe alloys(where x=6.25,12.5,18.75,25,and 31.25%)and the stability of theβphase of titanium-iron alloys were calculated using the Voigt-Reuss-Hill approximation function.The calculation results show that increasing iron content reduces binding energy,indicating that Fe enhances the stability ofβ-titanium alloys.The results of the calculations for the Pugh's ratio(B/G)and Poisson's ratio(ν)suggest that the Ti-xFe alloys possess excellent ductility.The C_(44) value of Ti-xFe(x=18.75%)is the smallest,with its Young's modulus being the lowest at 47.60 GPa.Additionally,there is a positive correlation between the tetragonal shear constant C_(44) and Young's modulus.

关 键 词：医用钛合金 第一性原理计算 合金设计 低杨氏模量 

分 类 号：TG146.23[一般工业技术—材料科学与工程]