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Theoretical study on mechanical properties of polyethylene–SWCNT complexes

Igor K. Petrushenko

Physical and Technical Institute, Irkutsk National Research Technical University, 83 Lermontov St., Irkutsk 664074, Russia

E-mail Address: igor.petrushenko@istu.edu

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https://doi.org/10.1142/S0217984916500123Cited by:0 (Source: Crossref)

Abstract

This paper studies the mechanical properties of polyethylene (PE)–Single-walled carbon nanotube (SWCNT) complexes by using density functional theory (DFT). At the PBE/SVP level, the Young’s modulus of the complexes is obtained as a function of PE content. It is established that, with increasing number of PE chains attached to the SWCNTs, the Young’s modulus monotonically decreases. The density of states (DOS) results show that no orbital hybridization exists between the PE chains and nanotubes. The results of this work are of importance for the design of composite materials employing SWCNTs.

Keywords:

References

1. D. Jariwala, V. K. Sangwan, L. J. Lauhon, T. J. Marks and M. C. Hersam, Chem. Soc. Rev. 42 (2013) 2824. Web of Science, Google Scholar
2. H. W. Kroto, J. R. Heath, S. C. O’Brien, R. F. Curl and R. E. Smalley, Nature 318 (1985) 162. Web of Science, ADS, Google Scholar
3. S. Iijima and T. Ichihashi, Nature 363 (1993) 603. Web of Science, ADS, Google Scholar
4. K. S. Novoselov, A. K. Geim, S. V. Morozov, D. Jiang, Y. Zhang, S. V. Dubonos, I. V. Grigorieva and A. A. Firsov, Science 306 (2004) 666. Web of Science, ADS, Google Scholar
5. B. R. Stoner and J. T. Glass, Diam. Relat. Mater. 23 (2012) 130. Web of Science, ADS, Google Scholar
6. M. M. J. Treacy, T. W. Ebbesen and J. M. Gibson, Nature 381 (1996) 678. Web of Science, ADS, Google Scholar
7. I. K. Petrushenko and N. A. Ivanov, Fullerenes, Nanotubes, Carbon Nanostructures 22 (2014) 405. Web of Science, ADS, Google Scholar
8. I. K. Petrushenko and N. A. Ivanov, Physica E 54 (2013) 262. ADS, Google Scholar
9. D. Tasis, N. Tagmatarchis, A. Bianco and M. Prato, Chem. Rev. 106 (2006) 1105. Web of Science, Google Scholar
10. C. Wei, D. Srivastava and K. Cho, Nano Lett. 2 (2002) 647. Web of Science, ADS, Google Scholar
11. Y.-C. Wang, S.-P. Ju, H.-Z. Cheng, J.-M. Lu and H.-H. Wang, J. Phys. Chem. C 114 (2010) 3376. Web of Science, Google Scholar
12. M. Mahboob and M. Z. Islam, Comput. Mater. Sci. 79 (2013) 223. Web of Science, Google Scholar
13. M. L. Shofner, V. N. Khabashesku and E. V. Barrera, Chem. Mater. 18 (2006) 906. Web of Science, Google Scholar
14. K. Mylvaganam and L. C. Zhang, J. Phys. Chem. B 108 (2004) 5217. Web of Science, Google Scholar
15. F. Han, Y. Azdoud and G. Lubineau, Comput. Mater. Sci. 81 (2014) 641. Web of Science, Google Scholar
16. S. Haghighatpanah, M. Bohlen and K. Bolton, Front. Chem. 2 (2014) 1. Web of Science, Google Scholar
17. M. Rossi and M. Meo, Compos. Sci. Technol. 69 (2009) 1394. Web of Science, Google Scholar
18. M. Rahmat and P. Hubert, Compos. Sci. Technol. 72 (2011) 72–84. Web of Science, Google Scholar
19. M. G. Ahangari, A. Fereidoon and M. D. Ganji, J. Mol. Model. 19 (2013) 3127. Web of Science, Google Scholar
20. I. Petrushenko and N. Ivanov, Mod. Phys. Lett. B 27 (2013) 1350210. Link, Web of Science, ADS, Google Scholar
21. I. K. Petrushenko, Monatsh. Chem. 145 (2014) 891. Web of Science, Google Scholar
22. K. Liao and S. Li, Appl. Phys. Lett. 79 (2001) 4225. Web of Science, ADS, Google Scholar
23. M. Wong, M. Paramsothy, X. J. Xu, Y. Ren, S. Li and K. Liao, Polymer 44 (2003) 7757. Web of Science, Google Scholar
24. T. Natsuki, F. Wang, Q. Q. Ni and M. Endo. J. Mater. Sci. 42 (2007) 4191. Web of Science, ADS, Google Scholar
25. Y. Li, Y. Liu, X. Peng, C. Yan, S. Liu and N. Hu, Comput. Mater. Sci. 50 (2011) 1854. Web of Science, Google Scholar
26. Q. B. Zheng, Q. Z. Xue, K. Y. Yan, L. Z. Hao, Q. Li and X. L. Gao, J. Phys. Chem. C 111 (2007) 4628. Web of Science, Google Scholar
27. J. Xie, Q. Z. Xue, H. Chen, A. Keller and M. D. Dong, Comput. Mater. Sci. 49 (2010) 148. Web of Science, Google Scholar
28. S. J. V. Frankland, A. Caglar, D. W. Brenner and M. Griebel, J. Phys. Chem. B 106 (2002) 3046. Web of Science, Google Scholar
29. M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, T. Frauenheim, S. Suhai and G. Seifert, Phys. Rev. B 58 (1998) 7260. Web of Science, ADS, Google Scholar