医用形状记忆合金电子结构及相稳定性  

Electronic structure and phase stability of medical shape memory alloy

作　　者：戢维妙 刘家君 张婷[1] JI Weimiao;LIU Jiajun;ZHANG Ting(Department of Biomedical Engineering,College of Health and Intelligent Engineering,Chengdu Medical College,Chengdu 610500,Sichuan,China)

机构地区：[1]成都医学院大健康与智能工程学院生物医学工程教研室,四川成都610500

出　　处：《金属功能材料》2022年第1期13-19,共7页Metallic Functional Materials

基　　金：国家自然科学基金项目资助(U1833118);四川省教育厅基金项目资助(17za0406)。

摘　　要：为获得更适合人体、优异、稳定性好的形状记忆合金材料,通过基于密度泛函理论第一性原理赝势法对NiTi及Ni_(30)Ti_(50)Cu_(20)形状记忆合金的电子结构和相稳定性能进行理论模拟计算,并用力学试验机测试NiTi形状记忆合金样品的力学性能。计算所得的弹性常数和试验测试结果较一致,同时对掺杂20%(质量分数)Cu元素的Ni_(30)Ti_(50)Cu_(20)进行计算和分析,发现掺杂Cu元素后NiTi形状记忆合金的B19相稳定性得到明显的改善,物理性能更稳定。研究结果为NiTi形状记忆合金更安全、更有效的应用于临床矫形外科提供了理论依据。The electronic structure and phase stability of NiTi and Ni_(30)Ti_(50)Cu_(20)shape memory alloys based on the first-principle pseudopotential method were studied,in order to obtain shape memory alloy materials that are more suitable for humans and have excellent and good stability.And the NiTi shape was tested by mechanical testing machine.The calculated results were in agreement with the experimental test values,reflecting accurate calculations and reasonable parameter settings.Also,the calculation and analysis of Ni_(30)Ti_(50)Cu_(20) doped with 20%(mass fraction)Cu element showed that the B19 phase stability of NiTi shape memory alloy was significantly improved after Cu doping,and the physical properties were more stable.These results provided a theoretical basis for safer and more effective application in clinical orthopedic surgery.

关 键 词：NITI Ni_(30)Ti_(50)Cu_(20) 电子结构 相稳定性 第一性原理 

分 类 号：R318.08[医药卫生—生物医学工程] TG139.6[医药卫生—基础医学]