| 单壁碳纳米管拉伸变形的原子尺度模拟 |
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Atomic Simulation on the Tension Deformation of Single-Walled Carbon Nanotubes |
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| Wang Yu,Wang Xiuxi,Ni Xianggui,Cheng Qin. Atomic Simulation on the Tension Deformation of Single-Walled Carbon Nanotubes[J]. Chinese Journal of Chemical Physics, 2005, 18(2): 187-192. DOI: 10.1088/1674-0068/18/2/187-192 |
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| Authors: | Wang Yu Wang Xiuxi Ni Xianggui Cheng Qin |
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| Abstract: | The molecular dynamics method was adopted to investigate the tension deformation for SWCNTs with different chiralities and radius. The results show that nanotubes have an extremely large breaking strain. Carbon nanotubes are completely ductile before their structural defects appear. Through tracing the evolution of the spacial configuration of a micro structural cell of SWCNTs, it is found that the torsion deformation results in the change of structural symmetry. Thus the load is no longer well distributed. The structural defects will occur with further loading. The systematic energy change of SWCNTs is observed. It can be seen that there is a structural transformation around the initial vacancy defects when the axial tension strain reaches a certain value. The two adjacent hexagons change to one pentagon and one heptagon (also called the Stone Wales transformation). The 5 7 configuration makes strain energy release, and the systematic energy falls. This configuration is more preferable from the viewpoint of the energy. The results also show that fewer defects have weak influence on the mechanical properties of SWCNTs under the present initial vacancy defect condition. |
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| Keywords: | Single-walled carbon nanotube Tension deformation Vacancy defect |
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