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• W2086685105 abstract "We performed tight-binding molecular dynamics on single-walled carbon nanotubes with and without a variety of defects to study their effect on the nanotube modulus and failure through bond rupture. For a pristine (5,5) nanotube, Young’s modulus was calculated to be ∼1.1TPa, and brittle rupture occurred at a strain of 17% under quasistatic loading. The predicted modulus is consistent with values from experimentally derived thermal vibration and pull test measurements. The defects studied consist of moving or removing one or two carbon atoms, and correspond to a 1.4% defect density. The occurrence of a Stone-Wales defect does not significantly affect Young’s modulus, but failure occurs at 15% strain. The occurrence of a pair of separated vacancy defects lowers Young’s modulus by ∼160GPa and the critical or rupture strain to 13%. These defects apparently act independently, since one of these defects alone was independently determined to lower Young’s modulus by ∼90GPa, also with a critical strain of 13%. When the pair of vacancy defects adjacent, however, Young’s modulus is lowered by only ∼100GPa, but with a lower critical strain of 11%. In all cases, there is noticeable strain softening, for instance, leading to an ∼250GPa drop in the apparent secant modulus at 10% strain. When a chiral (10,5) nanotube with a vacancy defect was subjected to tensile strain, failure occurred through a continuous spiral-tearing mechanism that maintained a high level of stress (2.5GPa) even as the nanotube unraveled. Since the statistical likelihood of defects occurring near each other increases with nanotube length, these studies may have important implications for interpreting the experimental distribution of moduli and critical strains." @default.
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• W2086685105 date "2007-08-20" @default.
• W2086685105 modified "2023-09-27" @default.
• W2086685105 title "Tight-binding molecular dynamics study of the role of defects on carbon nanotube moduli and failure" @default.
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• W2086685105 doi "https://doi.org/10.1063/1.2756832" @default.
• W2086685105 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17718628" @default.
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