摘要
β钛合金具备低杨氏模量特性,在外科手术中可有效降低人体骨骼与金属假体的应力屏蔽问题。基于第一性原理密度泛函理论计算了β钛合金Ti-Nb-Ta体系的弹性性质与稳定性。计算结果表明,随着Ta元素含量的增加,结合能与生成能逐渐降低,总态密度(DOS)费米能级附近峰值总能量逐渐降低,表明体系的稳定性逐渐提升。杨氏模量与剪切模量趋势大体一致,当Ta元素浓度为25%时,杨氏模量达到最低27.23GPa,剪切模量达到最低9.28GPa;当Ta元素浓度为12.5%时,杨氏模量达到最高58.89GPa,剪切模量达到最高20.71GPa。Ta元素对体系各向异性有重大影响,Ti-25Nb-6.25Ta体系在<100>,<010>,<001>晶向杨氏模量最高,<111>晶向杨氏模量最低;Ti-25Nb-12.5Ta,Ti-25Nb-18.75Ta,Ti-25Nb-25Ta,Ti-25Nb-31.25Ta体系在<100>,<010>,<001>晶向杨氏模量最低,<111>晶向杨氏模量最高。
βtitanium alloy has low Young’s modulus,which can effectively reduces the stress shielding problem of human bone and metal prosthesis in surgery.The elastic properties and stabilities of Ti-Nb-Ta system ofβtitanium alloy were calculated based on the first-principles density functional theory.The calculation results show that with the increase of Ta content,the binding energy and generation energy gradually decrease,and the peak total energy near the Fermi level of total state density(DOS)gradually decreases,indicating that the stability of the system gradually increases.The trend of Young’s modulus is generally consistent with that of shear modulus.When the Ta concentration is 25%,the Young’s modulus is the lowest of 27.23GPa and the shear modulus is the lowest of 9.28GPa.When the concentration of Ta is 12.5%,the maximum Young’s modulus is 58.89GPa and the maximum shear modulus is 20.71GPa.Ta element has a significant influence on the anisotropy of the system.The Young’s modulus of the Ti-25Nb-6.25Ta system is the highest in the<100>,<010>,<001>crystal direction and the lowest in the<111>crystal direction.Ti-25Nb-12.5Ta,Ti-25Nb-18.75Ta,Ti-25Nb-25Ta,Ti-25Nb-31.25Ta system has the lowest Young’s modulus in the<100>,<010>,<001>crystal direction,and the highest Young’s modulus in the<111>crystal direction.
作者
赵垒
李维汉
疏达
江本赤
戴思超
ZHAO Lei;LI Weihan;SHU Da;JIANG Benchi;DAI Sichao(School of Mechanical Engineering,Anhui Polytechnic University,Wuhu Anhui 241000,China)
出处
《佳木斯大学学报（自然科学版）》
CAS
2023年第1期129-134,共6页
Journal of Jiamusi University：Natural Science Edition
基金
安徽工程大学-繁昌区产业协同创新专项基金项目(2021fccyxtb6)。
关键词
第一性原理
弹性性质
杨氏模量
Β钛合金
first principle
elastic properties
Young’s modulus
βtitanium alloy
