Molecular Dynamics Simulations of Tensile Deformation of Cu/Ta Nano-Bilayer Films and the Effect of Al and W Atoms Doping on the Deformation

doi:10.11900/0412.1961.2024.00322

Acta Metall Sin

2026, Vol. 62

Issue (7): 1297-1309 DOI: 10.11900/0412.1961.2024.00322

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Molecular Dynamics Simulations of Tensile Deformation of Cu/Ta Nano-Bilayer Films and the Effect of Al and W Atoms Doping on the Deformation

SHI Tenglong¹^,², CHEN Juan², ZHAO Bin³, SHI Junqin¹(

)

1 Center of Advanced Lubrication and Seal Materials, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an 710072, China
2 School of Materials Science and Engineering, Taiyuan University of Science and Technology, Taiyuan 030024, China
3 Xi'an Surface Material Protection Co. Ltd., Xi'an 710200, China

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SHI Tenglong, CHEN Juan, ZHAO Bin, SHI Junqin. Molecular Dynamics Simulations of Tensile Deformation of Cu/Ta Nano-Bilayer Films and the Effect of Al and W Atoms Doping on the Deformation. Acta Metall Sin, 2026, 62(7): 1297-1309.

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Abstract

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.

Key words: Cu/Ta interface stretching deformation alloying strengthening molecular dynamics

Received: 11 September 2024

ZTFLH:

TG146.1

Fund: National Science and Technology Major Project(2025ZD0618600);Science and Technology Plan Project of Xi'an(24ZDCYJSGG0050)

Corresponding Authors: SHI Junqin, associate professor, Tel: (029)88460311, E-mail: junqin.shi@nwpu.edu.cn

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https://www.ams.org.cn/EN/10.11900/0412.1961.2024.00322 OR https://www.ams.org.cn/EN/Y2026/V62/I7/1297

Fig.1 Molecular dynamics models of Cu/Ta (a), Cu₉₅Al₅/Ta (b), and Cu₉₅W₅/Ta (c) nano-bilayer films, and interfacial mismatch network structure (d)

Fig.2 Stress-strain curves for stretching for each model
(a) parallel to the interface direction (X direction)
(b) perpendicular to the interface direction (Z direction)

Fig.3 Crystal structures of Cu/Ta bilayer films at different strains during stretching along X direction (ε—strain. Dashed lines indicate the interfaces between different structures, the same below)
(a) ε = 0.063 (b) ε = 0.066 (c) ε = 0.085 (d) ε = 0.163 (e) ε = 0.169 (f) ε = 0.260

Fig.4 Crystal structures of Cu₉₅Al₅/Ta bilayer films at different strains during stretching along X direction
(a) ε = 0.060 (b) ε = 0.070 (c) ε = 0.100 (d) ε = 0.155 (e) ε = 0.175 (f) ε = 0.260

Fig.5 Crystal structures of Cu₉₅W₅/Ta bilayer films at different strains during stretching along X direction
(a) ε = 0.050 (b) ε = 0.075 (c) ε = 0.090 (d) ε = 0.140 (e) ε = 0.170 (f) ε = 0.260

Fig.6 Variation curves of the number of atoms of Cu (a1-c1) and Ta (a2-c2) layers with different crystal structures for models Cu/Ta (a1, a2), Cu₉₅Al₅/Ta (b1, b2), and Cu₉₅W₅/Ta (c1, c2) bilayer films during the stretching process along X direction

Fig.7 Dislocation structures of Cu/Ta (a-c), Cu₉₅Al₅/Ta (d-f), and Cu₉₅W₅/Ta (g-i) bilayer films at different strains during stretching process along X direction
(a) ε = 0.063 (b) ε = 0.169 (c) ε = 0.260
(d) ε = 0.060 (e) ε = 0.175 (f) ε = 0.260
(g) ε = 0.050 (h) ε = 0.170 (i) ε = 0.260

Fig.8 Variation curves of the dislocation line lengths in Cu (a1-c1) and Ta (a2-c2) layers for Cu/Ta (a1, a2), Cu₉₅Al₅/Ta (b1, b2), and Cu₉₅W₅/Ta (c1, c2) bilayer film models during the stretching process along X direction

Fig.9 Crystal structures of Cu/Ta bilayer films at different strains during stretching along Z direction
(a) ε = 0.042 (b) ε = 0.060 (c) ε = 0.150 (d) ε = 0.190

Fig.10 Crystal structures of Cu₉₅Al₅/Ta bilayer films at different strains during stretching along Z direction
(a) ε = 0.030 (b) ε = 0.042 (c) ε = 0.150 (d) ε = 0.200

Fig.11 Crystal structures of Cu₉₅W₅/Ta bilayer films at different strains during stretching along Z direction
(a) ε = 0.014 (b) ε = 0.030 (c) ε = 0.150 (d) ε = 0.210

Fig.12 Schematics of internal defects at the initial strain (ε = 0) (a1-c1) and dislocation structure generation during stretching along the Z direction (a2-c2) for Cu/Ta (a1, a2), Cu₉₅Al₅/Ta (b1, b2), and Cu₉₅W₅/Ta (c1, c2) bilayer film models
(a2) ε = 0.042 (b2) ε = 0.030 (c2) ε = 0.014

Fig.13 Variation curves of the number of different types of atoms (a1-c1) and the length of dislocation lines (a2-c2) during stretching along Z direction for models Cu/Ta (a1, a2), Cu₉₅Al₅/Ta (b1, b2), and Cu₉₅W₅/Ta (c1, c2)

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