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Atomistic Simulations on the Mechanical Behavior of Single-Crystalline Cu Nanowires Under Bending and Torsion Loads

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Molecular dynamics simulations are used to investigate the mechanical behavior of 〈001〉/{100} and 〈110〉/{111} single-crystalline Cu nanowires under bending and torsion. In the numerical simulations of 〈001〉/{100} Cu nanowires subjected to bending, some fivefold deformation twins are observed at large bending angles. It is found that a reciprocal phase transformation from atoms of other 12-coordinate lattice to hcp lattice plays an important role in forming the fivefold deformation twins. Therefore, the formation process is distinct from that reported by Cao and Wei [Appl. Phys. Lett. 89, 041919 (2006)] in nanocrystalline Cu systems. However, for the 〈110〉/111 counterparts under bending, no fivefold deformation twin is detected during the whole deformation process. In addition, we reveal that the emission of full dislocations from the two ends of the wire is the major deformation mechanism for 〈001〉/{100} Cu nanowires to torsion, while for 〈110〉/{111} Cu samples, the nucleation of full dislocations from the side surfaces is responsible for the torsion plastic deformation.


Document Type: Research Article


Publication date: 2010-06-01

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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