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Effect of vacancy defects on tensile properties of CNTs

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Abstract

Carbon nanotubes (CNTs), as one-dimensional nanomaterials, exhibit extraordinary mechanical, electrical, and chemical properties. In this research endeavor, atomic models of armchair CNTs (7, 7) and zigzag CNTs (12, 0) with the radii of 9.49 Å and 9.39 Å, respectively, and the lengths of 50 angs are established by molecular dynamics method and analyze their fracture behavior. Findings demonstrate that CNTs undergo notable elastic deformation and plastic deformation during stretching. When the CNTs with those containing 0, 4, 8, and 16 random vacancy defects, the strains of the zigzag CNTs when they break are 0.416, 0.346, 0.345, and 0.331, respectively. For the armchair CNTs, the strains of CNTs when they break are 0.494, 0.442, 0.411, and 0.384, respectively. So the strain value of the CNTs with more vacancy defects is smaller when they break. In addition, the zigzag CNT is disconnected along cross section, while the armchair CNT is disconnected along 45° cross section. When comparing non-defect CNTs with those containing 4, 8, and 16 random vacancy defects, the ultimate strength of the zigzag CNTs decreased by 7.56%, 18.24%, and 38.19%, respectively. For the armchair CNTs, the ultimate strength decreased by 25.64%, 30.21%, and 45.84%, respectively. The ultimate strain of the zigzag CNTs decreases by 11.55%, 15.58%, and 23.81% for 4, 8, and 16 vacancy defects, respectively. As for the armchair CNTs, the ultimate strain decreased by 12.54%, 14.32%, and 19.31% for the corresponding defect quantities. Consequently, the presence of vacancy defects considerably weakens the tensile mechanical properties of CNTs.

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Authors and Affiliations

  1. School of Economics and Management, Yingkou Institute of Technology, Yingkou, 115000, China

    Lijun Chen

  2. School of Mechanical Engineering and Automation, University of Science and Technology Liaoning, Anshan, 114051, China

    Jian Liu

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Contributions

LC and JL contributed to the conception of the study and design.

LC performed the material preparation, data collection, and analyses.

LC performed the simulation and wrote the manuscript.

JL contributed to analysis and manuscript preparation.

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Correspondence to Lijun Chen.

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Chen, L., Liu, J. Effect of vacancy defects on tensile properties of CNTs. J Nanopart Res 25, 223 (2023). https://doi.org/10.1007/s11051-023-05875-3

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