密度泛函理论计算研究不同晶相Ti-Ta 合金的结构与性质  

Structure and properties of Ti-Ta alloys with different crystal phases studied by DFT calculations

作　　者：邵晓梅 王璐瑶 张俊敏 闻明[2] 赵宗彦[1] SHAO Xiao-mei;WANG Lu-yao;ZHANG Jun-min;WEN Ming;ZHAO Zong-yan(Faculty of Materials Science and Engineering,Kunming University of Science and Technology,Kunming 650093,China;Kunming Institute of Precious Metals,Kunming 650106,China)

机构地区：[1]昆明理工大学材料科学与工程学院,昆明650093 [2]昆明贵金属研究所,昆明650106

出　　处：《中国有色金属学报》2020年第4期809-816,共8页The Chinese Journal of Nonferrous Metals

基　　金：国家自然科学基金资助项目(51501077)。

摘　　要：钛合金以其优良的生物相容性和综合力学性能成为当前生物医用材料的研究热点,本文采用密度函数理论方法对不同固溶度的Ti1?xTax合金的能量、晶体结构、电子结构和力学性质进行全面、系统的理论计算和分析,并通过电子结构的分析研究了相关力学性质变化的内在机理。结果表明:Ti1?xTax合金体系在固溶度x=0~0.125区间内六方密排相为主,在其他固溶度下则两种相同时存在。两种晶体结构Ti1?xTax合金的晶格常数平均值、晶胞体积和体积模量随着固溶度x的增加按一阶Vegard规律线性增加。Ti1?xTax合金体系的稳定性、体弹模量、弹性模量和剪切模量的变化均与对应的电子结构密切相关,在不同固溶度区间呈现不同的变化规律。The excellent biocompatibility and comprehensive mechanical properties of medical titanium alloy have become the focus of current research.In this paper,the energy,crystal structure,electronic structure and mechanical properties of Ti1-x Tax alloy with different solid solubility were calculated and analyzed comprehensively and systematically by using density function theory method.The results show that the Ti1-x Tax alloy is dominated by the hexagonal close packing phase in the range of solid solubility of x=0-0.125,while the other two phases exist simultaneously.The lattice constant average value,crystal cell volume,and volume modulus of the two Ti1-x Tax alloys increase linearly with the enhancement of solid solubility x according to the first-order Vegard law.The stability,body elastic modulus,elastic modulus and shear modulus of the Ti1-x Tax alloys are all closely related to the corresponding electronic structure,showing different variation rules in different solid solubility intervals.

关 键 词：Ti-Ta合金 晶体结构 电子结构 力学性质 密度泛函理论计算 

分 类 号：TG379[金属学及工艺—金属压力加工]