Effects of cross-sectional area and aspect ratio coupled with orientation on mechanical properties and deformation behavior of Cu nanowires

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Metal nanomaterials exhibit excellent mechanical properties compared with corresponding bulk materials and have potential applications in various areas. Despite a number of studies of the size effect on Cu nanowires mechanical properties with square cross-sectional, investigations of them in rectangular cross-sectional with various sizes at constant volume are rare, and lack of multifactor coupling effect on mechanical properties and quantitative investigation. In this work, the dependence of mechanical properties and deformation mechanisms of Cu nanowires/nanoplates under tension on cross-sessional area, aspect ratio of cross-sectional coupled with orientation were investigated using molecular dynamics simulations and the semi-empirical expressions related to mechanical properties were proposed. The simulation results show that the Young’s modulus and the yield stress sharply increase with the aspect ratio except for the 〈110〉{110}{001} Cu nanowires/nanoplates at the same cross-sectional area. And the Young’s modulus increases while the yield stress decreases with the cross-sectional area of Cu nanowires. However, both of them increase with the cross-sectional area of Cu nanoplates. Besides, the Young’s modulus increases with the cross-sectional area at all the orientations. The yield stress shows a mildly downward trend except for the 〈111〉 Cu nanowires with increased cross-sectional area. For the Cu nanowires with a small cross-sectional area, the surface force increases with the aspect ratio. In contrast, it decreases with the aspect ratio increase at a large cross-sectional area. At the cross-sectional area of 13.068 nm2, the surface force decreases with the aspect ratio of the 〈110〉 Cu nanowires while it increases at other orientations. The surface force is a linearly decreasing function of the cross-sectional area at different orientations. Quantitative studies show that Young’s modulus and yield stress to the aspect ratio of the Cu nanowires satisfy exponent relationship. In addition, the main deformation mechanism of Cu nanowires is the nucleation and propagation of partial dislocations while it is the twinning-dominated reorientation for Cu nanoplates.