Effect of vacancy defects on tensile properties of CNTs
Source abstract
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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Research context
OpenAlex topics: Carbon Nanotubes in Composites · Graphene research and applications · Boron and Carbon Nanomaterials Research
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (46)
Show source-provided references
1. Kroto HW, Heath JR, Obrien SC, Curl RF, Smalley RE (1985) C60 - Buckminsterfullerene. Nature 318:162–163. https://doi.org/10.1038/318162a010.1038/318162a0 ↗
2. Oberlin A, Endo M, Koyama T (1976) Filamentous growth of carbon through benzene decomposition. J Cryst Growth 32:335–349. https://doi.org/10.1016/0022-0248(76)90115-910.1016/0022-0248(76)90115-9 ↗
3. Iijima S (1991) Helical microtubules of graphitic carbon. Nature 354:56–58. https://doi.org/10.1038/354056a010.1038/354056a0 ↗
4. Moriarty P (2001) Nanostructured materials. Rep Prog Phys 64(3):297–381. https://doi.org/10.1088/0034-4885/64/3/20110.1088/0034-4885/64/3/201 ↗
5. Treacy MMJ, Ebbesen TW, Gibson JM (1996) Exceptionally high Young’s modulus observed for individual carbon nanotubes. Nature 381(6584):678–680. https://doi.org/10.1038/381678a010.1038/381678a0 ↗
6. Lu JP (1997) Elastic properties of carbon nanotubes and nanoropes. Phys Rev Lett 79(7):1297–1300. https://doi.org/10.1103/PhysRevLett.79.129710.1103/PhysRevLett.79.1297 ↗
7. Dai H, Hafner J, Rinzler A et al (1996) Nanotubes as nanoprobes in scanning probe microscopy. Nature 384(6605):147–150. https://doi.org/10.1038/384147a010.1038/384147a0 ↗
8. Zhu H, Wu D, Xu C (2003) Carbon nanotubes. China Machine Press, Beijing
9. Huiming C (2002) Carbon nanotubes: preparation, structure, physical properties and applications. Chemical Industry Press, Beijing
10. Yu M-F, Lourie O, Dyer MJ et al (2000) Strength and breaking mechanism of multiwalled carbon nanotubes under tensile load. Science 287(5453):637–640. https://doi.org/10.1126/science.287.5453.6310.1126/science.287.5453.63 ↗
11. Lourie O, Cox DM, Wagner HD (1998) Buckling and collapse of embedded carbon nanotubes. Phys Rev Lett 81(8):1638–1641. https://doi.org/10.1103/PhysRevLett.81.163810.1103/PhysRevLett.81.1638 ↗
12. Berber S, Kwon Y-K, Tománek D (2000) Unusually high thermal conductivity of carbon nanotubes. Phys Rev Lett 84(20):4613–4616. https://doi.org/10.1007/0-387-25100-6_810.1007/0-387-25100-6_8 ↗
13. Che J, Cagin T, Goddard WA III (2000) Thermal conductivity of carbon nanotubes. Nanotechnology 11(2):65–69. https://doi.org/10.1088/0957-4484/11/2/30510.1088/0957-4484/11/2/305 ↗
14. Rinzler AG, Hafner JH, Nikolaev P et al (1995) Unraveling nanotubes: field emission from an atomic wire. Science 269(5230):1550–1553. https://doi.org/10.1126/science.269.5230.155010.1126/science.269.5230.1550 ↗
15. Li Y-H, Wang S, Cao A et al (2001) Adsorption of fluoride from water by amorphous alumina supported on carbon nanotubes. Chem Phys Lett 350(5–6):412–416. https://doi.org/10.1016/S0009-2614(01)01351-310.1016/S0009-2614(01)01351-3 ↗
16. Dillon AC, Jones KM, Bekkedahl TA et al (1997) Storage of hydrogen in single-walled carbon nanotubes. Nature 386(6623):377–379. https://doi.org/10.1038/386377a010.1038/386377a0 ↗
17. Sasaki N, Toyoda A, Itamura N, Miura K (2008) Simulation of nanoscale peeling and adhesion of single-walled carbon nanotube on graphite surface. e-J Surf Sci Nanotechnol 6:72–78. https://doi.org/10.1380/ejssnt.2008.7210.1380/ejssnt.2008.72 ↗
18. Hair JF, Hult GTM, Ringle CM et al (2017) Mirror, mirror on the wall: a comparative evaluation of composite-based structural equation modeling methods. J Acad Mark Sci 45:616–632. https://doi.org/10.1007/s11747-017-051710.1007/s11747-017-0517 ↗
19. Chowdhury SC, Okabe T (2007) Computer simulation of carbon nanotube pull-out from polymer by the molecular dynamics method. Compos: Part A 38:747–754. https://doi.org/10.1016/j.compositesa.2006.09.01110.1016/j.compositesa.2006.09.011 ↗
20. Grubmüller H, Heymann B, Tavan P (1996) Ligand binding: molecular mechanics calculation of the Streptavidin-Biotin rupture force [J]. Science 271:997–999. https://doi.org/10.1126/science.271.5251.99710.1126/science.271.5251.997 ↗
21. Marszalek PE, Lu H, Li H, Carrion-Vazquez M, Oberhauser AF, Schulten K, Fernandez JM (1999) Mechanical unfolding intermediates in titin modules. Nature 402:100–103. https://doi.org/10.1038/4708310.1038/47083 ↗
22. Gullingsrud J, Schulten K (2003) Gating of Msc L studied by steered molecular dynamics. Biophys J 85:2087–2099. https://doi.org/10.1016/s0006-3495(03)74637-210.1016/s0006-3495(03)74637-2 ↗
23. Reif M, Oesterhelt F, Heymann B, Gaub HE (1997) Single molecule force spectroscopy on polysaccharides by atomic force microscopy. Science 275:1295–1297. https://doi.org/10.1126/science.275.5304.129510.1126/science.275.5304.1295 ↗
24. Reif M, Gautel M, Oesterhelt F, Fernandez JM, Gaub HE (1997) Reversible unfolding of individual titin immunoglobulin domains by AFM. Science 276:1109–1112. https://doi.org/10.1126/science.276.5315.110910.1126/science.276.5315.1109 ↗
25. Cui SX, Liu CJ, Zhang X (2003) Simple method to isolate single polymer chains for the direct measurement of the desorption force. Nano Lett 3:245–248. https://doi.org/10.1021/nl025892a10.1021/nl025892a ↗
26. Cui SX, Liu CJ, Zhang WK, Zhang X, Wu C (2003) Desorption force per polystyrene segment in water. Macromolecules 36:3779–3782. https://doi.org/10.1021/ma034090e10.1021/ma034090e ↗
27. Zhang WK, Zhang X (2003) Single molecule mechanochemistry of macromolecules. Prog Polym Sci 28:1271–1295. https://doi.org/10.1016/S0079-6700(03)00046-710.1016/S0079-6700(03)00046-7 ↗
28. Büyüköztürk O, Buehler JM, Lau D, Tuakta C (2011) Structural solution using molecular dynamics: fundamentals and a case study of epoxy-silica interface. Int J Solids Struct 48:2131–2140. https://doi.org/10.1007/s10409-005-0027-910.1007/s10409-005-0027-9 ↗
29. Shi XH, Kong Y, Zhao YP, Gao HJ (2005) Molecular dynamics simulation of peeling a DNA molecule on substrate. Acta Mech Sin 21:249–256. https://doi.org/10.1007/s10409-005-0027-910.1007/s10409-005-0027-9 ↗
30. Ghamarpoor R, Jamshidi M (2022) Preparation of Superhydrophobic/Superoleophilic nitrile rubber (NBR) nanocomposites contained silanized nano silica for efficient oil/water separation. Sep Purif Technol 291:120854. https://doi.org/10.1016/j.jenvman.2023.11835210.1016/j.jenvman.2023.118352 ↗
31. Ghamarpoor R, Jamshidi M (2022) Synthesis of vinyl-based silica nanoparticles by sol–gel method and their influences on network microstructure and dynamic mechanical properties of nitrile rubber nanocomposites. Sci Rep 12(1):15286. https://doi.org/10.1016/j.seppur.2022.12085410.1016/j.seppur.2022.120854 ↗
32. Ghamarpoor R, Jamshidi M (2022) Silanizing nano SiO2 and its application in recycled nitrile rubber to prepare super oil resistant/superhydrophobic/superoleophilic oil/water separator. J Environ Chem Eng 10(3):107971. https://doi.org/10.1038/s41598-022-19664-w10.1038/s41598-022-19664-w ↗
33. Afshari BB, Jamshidi M, Rostami M et al (2022) Improving the mechanical/anticorrosive properties of a nitrile rubber-based adhesive filled with cerium oxide nanoparticles using a two-step surface modification method. ACS Omega 7(49):44912. https://doi.org/10.1016/j.jece.2022.10797110.1016/j.jece.2022.107971 ↗
34. Ghamarpoor R, Jamshidi M (2023) Synergistic effect of microwave assisted devulcanization of waste NBR rubber and using superhydrophobic/superoleophilic silica nanoparticles on oil-water separation. Alex Eng J 69:67–84. https://doi.org/10.1021/acsomega.2c0509210.1021/acsomega.2c05092 ↗
35. Eftekharipour F, Jamshidi M, Ghamarpoor R (2023) Fabricating core-shell of silane modified nano ZnO; Effects on photocatalytic degradation of benzene in air using acrylic nanocomposite. Alex Eng J 70:273–288. https://doi.org/10.1016/j.aej.2023.02.04710.1016/j.aej.2023.02.047 ↗
36. Ghamarpoor R, Jamshidi M, Mohammadpour M (2023) Achieving outstanding mechanical/bonding performances by epoxy nanocomposite as concrete–steel rebar adhesive using silane modification of nano SiO2. Sci Rep 13(1):9157. https://doi.org/10.1038/s41598-023-36462-010.1038/s41598-023-36462-0 ↗
37. Jiang H, Feng XQ, Huang Y, Hwang KC, Wu PD (2004) Defect nucleation in carbon nanotubes under tension and torsion: Stone-Wales transformation. Comput Methods Appl Mech Eng 193:3419–3429. https://doi.org/10.1016/j.cma.2003.09.02510.1016/j.cma.2003.09.025 ↗
38. Qin Z, Qin QH, Feng XQ (2008) Mechanical property of carbon nanotubes with intramolecular junctions: molecular dynamics simulations. Phys Lett A 372:6661–6666. https://doi.org/10.1016/j.physleta.2008.09.01010.1016/j.physleta.2008.09.010 ↗
39. Tersoff J (1989) Modeling solid-state chemistry: interatomic potentials for multicomponent systems. Phys Rev B 39(8):5566. https://doi.org/10.1103/PhysRevB.39.556610.1103/PhysRevB.39.5566 ↗
40. Natsuki T, Tantrakarn K, Endo M (2004) Prediction of elastic properties for single-walled carbon nanotubes. Carbon 42(1):39–45. https://doi.org/10.1016/j.carbon.2003.09.01110.1016/j.carbon.2003.09.011 ↗
41. Zhang EZ, Wang T, Zhao L et al (2014) Fast self-healing of graphene oxide-hectorite clay-Poly (N, N-dimethylacrylamide) hybrid hydrogels realized by near-infrared irradiation. ACS Appl Mater Interfaces 6(24):22855–22861. https://doi.org/10.1021/am507100m10.1021/am507100m ↗
42. Pan CG, Liu LB, Chen Q et al (2017) Tough, stretchable, compressive novel polymer/graphene oxide nanocomposite hydrogels with excellent self-healing performance. ACS Appl Mater Interfaces 9(43):38052–38061. https://doi.org/10.1021/acsami.7b1293210.1021/acsami.7b12932 ↗
43. Zheng QB, Geng Y, Wang SJ et al (2010) Effects of functional group on the mechanical and wrinkling properties of graphene sheets. Carbon 48(15):4315–4322. https://doi.org/10.1016/j.carbon.2010.07.04410.1016/j.carbon.2010.07.044 ↗
44. Pei QX, Zhang YW, Shenoy VB (2010) A molecular dynamics study of the mechanical properties of hydrogen functionalized graphene. Carbon 48(3):898–904. https://doi.org/10.1016/j.carbon.2009.11.01410.1016/j.carbon.2009.11.014 ↗
45. Lin CH, Sheng DK, Liu XD et al (2017) A self-healable nanocomposite based on dual-crosslinked graphene oxide/polyurethane. Polymer 127:241–250. https://doi.org/10.1016/j.polymer.2017.09.00110.1016/j.polymer.2017.09.001 ↗
46. Syrett JA, Becer CR, Haddleton DM (2010) Self-healing and selfmendable polymers. Polym Chem 1(7):978–989. https://doi.org/10.1039/C0PY00104J10.1039/C0PY00104J ↗