Transactions of Nonferrous Metals Society of China The Chinese Journal of Nonferrous Metals

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中国有色金属学报

ZHONGGUO YOUSEJINSHU XUEBAO

第30卷    第4期    总第253期    2020年4月

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文章编号:1004-0609(2020)-04-0809-08
密度泛函理论计算研究不同晶相Ti-Ta合金的结构与性质
邵晓梅1,王璐瑶1,张俊敏1, 2,闻 明2,赵宗彦1

(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
)

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。

 

关键字: Ti-Ta合金;晶体结构;电子结构;力学性质;密度泛函理论计算

Structure and properties of Ti-Ta alloys with different crystal phases studied by DFT calculations
SHAO Xiao-mei1, WANG Lu-yao1, ZHANG Jun-min1, 2, WEN Ming2, ZHAO Zong-yan1

1. Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China;
2. Kunming Institute of Precious Metals, Kunming 650106, China

Abstract: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-xTax alloy with different solid solubility were calculated and analyzed comprehensively and systematically by using density function theory method. The results show that the Ti1-xTax 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-xTax 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-xTax alloys are all closely related to the corresponding electronic structure, showing different variation rules in different solid solubility intervals.

 

Key words: Ti-Ta alloys; crystal structure; electronic structure; mechanical properties; DFT calculations

ISSN 1004-0609
CN 43-1238/TG
CODEN: ZYJXFK

ISSN 1003-6326
CN 43-1239/TG
CODEN: TNMCEW

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