First principles study of breaking energy and mechanical strength of Kevlar-29
Source abstract
Abstract
The first principles study is performed for the mechanical strength of Kevlar-29, and is based on density functional theory. The bond strength is investigated relative to the displacement of central nitrogen atom along X, Y and Z directions, respectively. The structural property analysis explains the asymmetric nature. A higher bond breaking energy is observed during compression along Z direction and vice versa for elongation. It is an insulator of forbidden energy gap which increases while compression and reduces during elongation. Crystal orbital overlap population reveals the higher strength of anti-bonding orbitals. It is mechanically stronger along the Z-axis and weaker along the Y-axis.
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Research context
OpenAlex topics: Boron and Carbon Nanomaterials Research · High-pressure geophysics and materials · Energetic Materials and Combustion
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References (34)
Show source-provided references
1. Hindeleh A M and Abdo S M 1989 Polymer 30 21810.1016/0032-3861(89)90108-0 ↗
2. Hindeleh A M and Abdo S M 1989 Polym. Commun. 30 18410.1016/0032-3861(89)90108-0 ↗
3. Hancox N 1993 Mater. Design 14 31210.1016/0261-3069(93)90147-N ↗
4. Fink J K 2008 High performance polymer (Norwich: William Andrew Inc.) p 42310.1016/B978-081551580-7.50014-6 ↗
5. Downing J W and Newell J A 2004 J. Appl. Poly. Sci. 91 41710.1002/app.13021 ↗
6. Hongu T, Phillips GO and Takigami M 2005 New millennium fibers (USA: Woodhead Publishing) p 29910.1016/B978-1-85573-601-6.50012-1 ↗
7. Yang H H 1993 Kevlar aramid fiber (New York: John Wiley & Sons Inc.)
8. Wortmann F J and Schulz K V 1995 Polymer 36 236310.1016/0032-3861(95)97334-C ↗
9. Jacobs M J N and Dingenen J L J V 2001 J. Mater. Sci. 36 313710.1023/A:1017922000090 ↗
10. Rao M P, Duan Y, Keefe M, Powers B M and Bogetti T A 2009 Compos. Struct. 89 55610.1016/j.compstruct.2008.11.012 ↗
11. Duan Y, Keefe M, Bogetti T A and Cheeseman B A 2005 Int. J. Impact. Eng. 31 99610.1016/j.ijimpeng.2004.06.008 ↗
12. Duan Y, Keefe M, Bogetti T A and Powers B 2006 Int. J. Mech. Sci. 48 3310.1016/j.ijmecsci.2005.09.007 ↗
13. Gu B 2004 J. Compos. Mater. 38 204910.1177/0021998304044776 ↗
14. Ha-Minh C, Kanit T, Boussu F and Imad A 2011 J. Comput. Mater. Sci. 50 217210.1016/j.commatsci.2011.02.029 ↗
15. Li T T, Wang R, Lou C W and Lin J H 2014 Composites, Part B 59 6010.1016/j.compositesb.2013.10.063 ↗
16. Singh T J and Samanta S 2015 Mater. Today Proc. 2 138110.1016/j.matpr.2015.07.057 ↗
17. Bandaru A K, Chavan V V, Ahmad S, Alagirusamy R and Bhatnagar N 2016 Int. J. Impact Eng. 93 13610.1016/j.ijimpeng.2016.02.016 ↗
18. Aamir M and Yu M 2015 Int. J. Sci. Res. Publ. 5 2250
19. Woo S C and Kim T W 2014 Composites, Part B 60 12510.1016/j.compositesb.2013.12.054 ↗
20. Wortmann F J and Schulz K V 1995 J. Poly. 36 236310.1016/0032-3861(95)97334-C ↗
21. Pregoretti A, Traina M and Bunsell A R (eds) 2009 Handbook of tensile properties of textile and technical fibers (Cambridge: Woodhead Publishing Limited) p 354
22. Hohenberg P and Kohn W 1964 Phys. Rev. 136 B86410.1103/PhysRev.136.B864 ↗
23. Solar M et al 2002 J. Phys.: Condens. Matter 14 2745
24. Perdew J P and Burke K 1996 J. Phys. Rev. Lett. 77 386510.1103/PhysRevLett.77.3865 ↗
25. Trouillier N and Martins J L 1991 J. Phys. Rev. B 43 199310.1103/PhysRevB.43.1993 ↗
26. Junquera J, Paz O, Portal D S and Artacho E 2001 J. Phys. Rev. B 64 23511110.1103/PhysRevB.64.235111 ↗
27. Shen C, Wang J, Tang Z, Wang H, Lian H, Zhang J et al 2009 Electrochim. Acta 54 349010.1016/j.electacta.2009.01.014 ↗
28. Cisnerosa J A B, Ochoaa A T, Estradab J A G, Ramírezc C A H, Macíasa A H, Sáncheza R M et al 2012 J. Alloys Compd. 536S S456
29. Verma M L, Rao B K, Singh R, Banchor D and Sahu H D 2017 J. Ionics 23 271510.1007/s11581-017-2025-x ↗
30. Matar S F, Pottgen R, Alam A F A and Ouaini N 2012 Chem. Phys. Lett. 5 75
31. Hughbanks T and Hoffmann R 1983 J. Am. Chem. Soc. 11 352810.1021/ja00349a027 ↗
32. Lin L Y, Ying Z, Jie H R and Hong L G 2009 Chim. Phys. B 5 192310.1088/1674-1056/18/5/033 ↗
33. Bresciani L M, Manes A, Ruggiero A, Iannitti G and Giglio M 2016 Composites, Part B 88 11410.1016/j.compositesb.2015.10.039 ↗
34. Ahmed D, Hongpeng Z, Haijuan K, Jing L, Yua M and Muhuo Y 2014 Mater. Res. 17 118010.1590/1516-1439.250313 ↗