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金属学报  2018, Vol. 54 Issue (9): 1333-1342    DOI: 10.11900/0412.1961.2018.00009
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Cu/Ti纳米层状复合体塑性变形机制的分子动力学模拟研究
张海峰, 闫海乐, 贾楠(), 金剑锋, 赵骧
东北大学材料科学与工程学院材料各向异性与织构教育部重点实验室 沈阳 110819
Exploring Plastic Deformation Mechanism of MultilayeredCu/Ti Composites by Using Molecular Dynamics Modeling
Haifeng ZHANG, Haile YAN, Nan JIA(), Jianfeng JIN, Xiang ZHAO
Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), School of Material Science and Engineering, Northeastern University, Shenyang 110819, China
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摘要: 

利用分子动力学方法对具有特征晶体取向的Cu/Ti层状复合体在单轴拉伸和平面应变压缩2种变形过程中的微观力学行为进行了研究。模拟结果显示,拉伸载荷作用下,位错优先在Cu/Ti异质界面处形核并沿着{111}晶面向Cu层内部运动,变形机制为层内约束滑移。随着位错的增殖,位错之间发生交互作用并在Cu层内形成插入型层错和形变孪晶。而在此形变过程中Ti层内未发现塑性变形系统的启动。随着载荷继续增大,Cu/Ti界面处的应力集中导致复合体发生断裂。在平面应变压缩变形的模拟中,发现Cu/Ti界面处的应力集中促使Ti层中形成剪切带,剪切带内部及其近邻区域仅存在少量位错。随着外加应变增大,多种变形机制的共同作用引起晶粒旋转,同时复合体内的原子无序度增加。此外,不同初始取向和不同应变速率下的Cu/Ti复合体的微观塑性变形机制和力学性能存在显著差异。研究结果揭示了包含有密排六方金属层状复合材料的微观形变机制。

关键词 层状复合体位错剪切带塑性变形分子动力学模拟    
Abstract

Multilayered metallic composites have attracted great interest because of their excellent characteristics. In recent years, the mechanical behavior of Cu/Ti composites is described in terms of macroscopic or mesoscopic scales, but the micromechanism regarding dislocation slip, twinning and shear banding at heterogeneous interfaces remains unclear. In this work, the molecular dynamics method is used to study the uniaxial tensile and plane strain compression deformation of the Cu/Ti multilayered composites with characteristic initial crystal orientations. The simulation results show that under the tensile load, dislocations are preferentially nucleated at the heterogeneous interface between Cu and Ti, and then slip along {111} plane within the Cu layers. The corresponding mechanism is confined layer slip. With the multiplication of dislocations, dislocations interact with each other, and intrinsic stacking faults and deformation twins are formed in Cu layers. However, no dislocation slip or twinning is activated within the Ti layers at this stage of deformation. As the load increases, the stress concentration at the Cu/Ti interface leads to the fracture of the composites. For the composites under plane strain compression, the stress concentration at the Cu/Ti interface triggers the formation of shear bands in the Ti layer, and there are only very limited dislocations within the shear bands and their adjacent area. With the increase of applied strain, the common action of various deformation mechanisms causes the grains to rotate, and the disorder degree of complex atoms increases. In addition, the micro-plastic deformation mechanism and mechanical properties of Cu/Ti complex with different initial orientations and strain rates are significantly different. The results reveal the microscopic deformation mechanism of the laminated composites containing hcp metals.

Key wordsmultilayered composite    dislocation    shear band    plastic deformation    molecular dynamics simulation
收稿日期: 2018-01-08     
ZTFLH:  TB331  
基金资助:国家自然科学基金项目No.51571057及教育部中央高校基本科研业务费项目No.N170204012
作者简介:

作者简介 张海峰,男,1994年生,硕士生

引用本文:

张海峰, 闫海乐, 贾楠, 金剑锋, 赵骧. Cu/Ti纳米层状复合体塑性变形机制的分子动力学模拟研究[J]. 金属学报, 2018, 54(9): 1333-1342.
Haifeng ZHANG, Haile YAN, Nan JIA, Jianfeng JIN, Xiang ZHAO. Exploring Plastic Deformation Mechanism of MultilayeredCu/Ti Composites by Using Molecular Dynamics Modeling. Acta Metall Sin, 2018, 54(9): 1333-1342.

链接本文:

https://www.ams.org.cn/CN/10.11900/0412.1961.2018.00009      或      https://www.ams.org.cn/CN/Y2018/V54/I9/1333

图1  Cu/Ti层状复合体的拉伸和平面应变压缩模型示意图
Model Layer Axis Orientation
X Y Z
I/III Cu [111] [110] [112] Copper
Ti [1010] [1210] [0001] Basal
II/IV Cu [100] [011] [011] Goss
Ti [1010] [1210] [0001] Basal
表1  复合体模型中Cu层和Ti层的初始取向
图2  单轴拉伸和平面应变压缩过程中各模型的应力-应变曲线
图3  模型I在单轴拉伸过程中的原子结构
图4  模型II在单轴拉伸过程中的原子结构
图5  模型III在平面应变压缩过程中的原子结构
图6  模型IV在平面应变压缩过程中的原子结构
图7  模型III和模型IV在变形前后的径向分布函数
图8  不同应变速率下模型III和模型IV的应力-应变曲线
图9  应变速率为1011 s-1时模型III和模型IV的原子结构
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