Cu/Ta纳米双层膜拉伸变形及Al、W原子掺杂对其变形影响的分子动力学模拟
收稿日期: 2024-09-11
修回日期: 2025-03-10
网络出版日期: 2025-09-17
基金资助
国家科技重大专项项目(2025ZD0618600);西安市科技计划项目(24ZDCYJSGG0050)
Molecular Dynamics Simulations of Tensile Deformation of Cu/Ta Nano-Bilayer Films and the Effect of Al and W Atoms Doping on the Deformation
Received date: 2024-09-11
Revised date: 2025-03-10
Online published: 2025-09-17
Supported by
National Science and Technology Major Project(2025ZD0618600);Science and Technology Plan Project of Xi'an(24ZDCYJSGG0050)
Cu/Ta纳米双层膜常被用于半导体和微电子器件等领域，在复杂服役环境下会发生变形损伤，导致微尺度设备或器件失效，因此有必要研究Cu/Ta纳米双层膜的拉伸变形行为。本工作采用分子动力学模拟方法研究了Cu/Ta纳米双层膜的拉伸性能及变形机制，并且通过在Cu层中掺杂Al或W原子研究掺杂原子对其变形行为的影响。结果表明，拉伸方向对Cu/Ta纳米双层膜的塑性变形方式有较大影响；在掺杂Al或W原子后，Cu/Ta纳米双层膜的屈服强度增加；掺杂W原子的Cu/Ta纳米双层膜在平行于界面方向拉伸时出现两种取向的堆垛层错，在垂直于界面方向拉伸时Cu层发生fcc→bcc的相变。
石腾龙 , 陈娟 , 赵彬 , 史俊勤 . Cu/Ta纳米双层膜拉伸变形及Al、W原子掺杂对其变形影响的分子动力学模拟[J]. 金属学报, 2026 , 62(7) : 1297 -1309 . DOI: 10.11900/0412.1961.2024.00322
Nano-multilayers composed of immiscible metals have been widely investigated over the past decades due to their exceptional microstructural stability. The Cu/Ta system, which is also immiscible, is particularly notable because Ta offers higher melting point, strength, and superior wear and corrosion resistance compared to metals like Nb. Cu/Ta nano-bilayer films are extensively used in the electronics industry for semiconductors, microelectronic devices, optical systems, and magnetic applications. However, the presence of interfaces and the distinct deformation responses of the Cu and Ta layers during processing, fabrication, and service conditions make mechanical deformation and subsequent failure inevitable, potentially compromising the performance of microscale devices. Therefore, understanding the deformation mechanisms and enhancing the mechanical strength of Cu/Ta nano-bilayer films at the microscopic scale is essential. In this study, molecular dynamics simulations were employed to investigate the tensile behavior and deformation mechanisms of Cu/Ta nano-bilayer films. In addition, the effects of Al and W doping in the Cu layer on the deformation behavior were analyzed. The results indicate that tensile loading direction significantly influences the plastic deformation mode. When the bilayer films were stretched parallel to the interface, both Cu and Ta layers exhibited sequential plastic deformation. In contrast, when the loading was applied perpendicular to the interface, only the Cu layer deformed plastically, while the Ta layer remained elastically constrained throughout. Doping with Al or W atoms enhanced the overall hardness and yield strength of the nano-bilayer films. Furthermore, W doping induced stacking faults in both loading directions when stretched parallel to the interface, and a martensitic transformation from fcc to bcc structure occurred in the Cu layer under perpendicular tension.
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