Influences of vacancy defects on tensile failure of open-tip carbon nanocones

Ming-Liang Liao; Ming-Liang Liao

doi:10.3934/matersci.2017.1.178

AIMS Materials Science

2017, Volume 4, Issue 1: 178-193. doi: 10.3934/matersci.2017.1.178

Previous Article Next Article

Research article Topical Sections

Influences of vacancy defects on tensile failure of open-tip carbon nanocones

Ming-Liang Liao ^,

Department of Aircraft Engineering, Air Force Institute of Technology, Kaohsiung 820, Taiwan

Received: 27 October 2016 Accepted: 17 January 2017 Published: 23 January 2017

This paper studied influences of vacancy defects on tensile failure of open-tip carbon nanocones (CNCs) by molecular dynamics simulations. Carbon nanocones, perfect and containing mono-vacancy defects (including CNCs with the upper-vacancy, the middle-vacancy, and the lower-vacancy), were simulated in order to understand the influence of the presence and location of the vacancy defects on the CNCs tensile behavior. Some findings were obtained. It was found that the upper-vacancy CNC has the greatest degradation in the failure strain and the failure load among the three vacancy-defect CNCs, and the lower-vacancy CNC has the smallest degradation in the failure strain and the failure load. Degradation in the failure load is larger than degradation in the failure strain. Moreover, no apparent yielding (large elongation) was observed before failure of the studied CNCs. All the vacancy-defect CNCs were broken near the top end rather than near the vacancy location of the CNCs. The behaviors of the vacancy-location-dependent degradation and the vacancy-location-independent failure (namely, the near top-end failure) of the vacancy-defect CNCs are quite different from those of vacancy-defect CNTs (carbon nanotubes). These particular behaviors are ascribed to non-uniform diameters along the cone axes of the CNCs.
- tensile behavior,
- failure modes,
- failure strains,
- vacancy defects,
- molecular dynamics
Citation: Ming-Liang Liao. Influences of vacancy defects on tensile failure of open-tip carbon nanocones[J]. AIMS Materials Science, 2017, 4(1): 178-193. doi: 10.3934/matersci.2017.1.178

Related Papers:

Abstract

This paper studied influences of vacancy defects on tensile failure of open-tip carbon nanocones (CNCs) by molecular dynamics simulations. Carbon nanocones, perfect and containing mono-vacancy defects (including CNCs with the upper-vacancy, the middle-vacancy, and the lower-vacancy), were simulated in order to understand the influence of the presence and location of the vacancy defects on the CNCs tensile behavior. Some findings were obtained. It was found that the upper-vacancy CNC has the greatest degradation in the failure strain and the failure load among the three vacancy-defect CNCs, and the lower-vacancy CNC has the smallest degradation in the failure strain and the failure load. Degradation in the failure load is larger than degradation in the failure strain. Moreover, no apparent yielding (large elongation) was observed before failure of the studied CNCs. All the vacancy-defect CNCs were broken near the top end rather than near the vacancy location of the CNCs. The behaviors of the vacancy-location-dependent degradation and the vacancy-location-independent failure (namely, the near top-end failure) of the vacancy-defect CNCs are quite different from those of vacancy-defect CNTs (carbon nanotubes). These particular behaviors are ascribed to non-uniform diameters along the cone axes of the CNCs.

References

[1]	Tagmatarchis N (2012) Advances in Carbon Nanomaterials: Science and Applications, Singapore: Pan Stanford Publishing.
[2]	Ge M, Sattler K (1994) Observation of fullerene cones. Chem Phys Lett 220: 192–196. doi: 10.1016/0009-2614(94)00167-7
[3]	Krishnan A, Dujardin E, Treacy MMJ, et al. (1997) Graphitic cones and the nucleation of curved carbon surfaces. Nature 388: 451–454.
[4]	Iijima S, Yudasaka M, Yamada R, et al. (1999) Nanoaggregates of single-walled graphitic carbon nanohorns. Chem Phys Lett 309: 165–170. doi: 10.1016/S0009-2614(99)00642-9
[5]	Yudasaka M, Iijima S, Crespi VH (2008) Single-wall carbon nanohorns and nanocones. Top Appl Phys 111: 605–629.
[6]	Naess SN, Elgsaeter A, Helgesen G, et al. (2009) Carbon nanocones: wall structure and morphology. Sci Technol Adv Mater 10: 065002. doi: 10.1088/1468-6996/10/6/065002
[7]	Gogotsi Y, Dimovski S, Libera JA (2002) Conical crystals of graphite. Carbon 40: 2263–2267. doi: 10.1016/S0008-6223(02)00067-2
[8]	Zhang G, Jiang X, Wang E (2003) Tubular graphite cones. Science 300: 472–474.
[9]	Tsakadze ZL, Levchenko I, Ostrikov K, et al. (2007) Plasma-assisted self-organized growth of uniform carbon nanocone arrays. Carbon 45: 2022–2030.
[10]	Levchenko I, Ostrikov K, Long JD, et al. (2007) Plasma-assisted self-sharpening of platelet-structured single-crystalline carbon nanocones. Appl Phys Lett 91: 113115. doi: 10.1063/1.2784932
[11]	Terrones H, Hayashi T, Muñoz-Navia M, et al. (2001) Graphitic cones in palladium catalysed carbon nanofibers. Chem Phys Lett 343: 241–250. doi: 10.1016/S0009-2614(01)00718-7
[12]	Endo M, Kim YA, Hayashi T, et al. (2002) Structural characterization of cup-stacked-type nanofibers with an entirely hollow core. Appl Phys Lett 80: 1267. doi: 10.1063/1.1450264
[13]	Ekşioğlu B, Nadarajah A (2006) Structural analysis of conical carbon nanofibers. Carbon 44: 360–373.
[14]	Karousis N, Suarez-Martinez I, Ewels CP, et al. (2016) Structure, properties, functionalization, and applications of carbon nanohorns. Chem Rev 116: 4850–4883. doi: 10.1021/acs.chemrev.5b00611
[15]	Chen IC, Chen LH, Gapin A, et al. (2008) Iron-platinum-coated carbon nanocone probes on tipless cantilevers for high resolution magnetic force imaging. Nanotechnology 19: 075501.
[16]	Sripirom J, Noor S, Koehler U, et al. (2011) Easily made and handled carbon nanocones for scanning tunneling microscopy and electroanalysis. Carbon 49: 2402–2412.
[17]	Yu SS, Zheng WT (2010) Effect of N/B doping on the electronic and field emission properties for carbon nanotubes, carbon nanocones, and graphene nanoribbons. Nanoscale 2: 1069–1082.
[18]	Hsieh JY, Chen C, Chen JL, et al. (2009) The nanoindentation of a copper substrate by single-walled carbon nanocone tips: a molecular dynamics study. Nanotechnology 20: 095709.
[19]	Adisa OO, Cox BJ, Hill JM (2011) Open Carbon Nanocones as Candidates for Gas Storage. J Chem Phys C 115: 24528–24533.
[20]	Liao ML (2012) A study on hydrogen adsorption behaviors of open-tip carbon nanocones. J Nanopart Res 14: 837. doi: 10.1007/s11051-012-0837-1
[21]	Jordan SP, Crespi VH (2004) Theory of carbon nanocones: mechanical chiral inversion of a micron-scale three-dimensional object. Phys Rev Lett 93: 255504. doi: 10.1103/PhysRevLett.93.255504
[22]	Tsai PC, Fang TH (2007) A molecular dynamics study of the nucleation, thermal stability and nanomechanics of carbon nanocones. Nanotechnology 18: 105702.
[23]	Liew KM, Wei JX, He XQ (2007) Carbon nanocones under compression: buckling and post-buckling behaviors. Phys Rev B 75: 195435.
[24]	Wei JX, Liew KM, He XQ (2007) Mechanical properties of carbon nanocones. Appl Phys Lett 91: 261906. doi: 10.1063/1.2813017
[25]	Liao ML, Cheng CH, Lin YP (2011) Tensile and compressive behaviors of open-tip carbon nanocones under axial strains. J Mater Res 26: 1577–1584. doi: 10.1557/jmr.2011.160
[26]	Fakhrabadi MMS, Khani N, Omidvar R, et al. (2012) Investigation of elastic and buckling properties of carbon nanocones using molecular mechanics approach. Comput Mater Sci 61: 248–256. doi: 10.1016/j.commatsci.2012.04.029
[27]	Fakhrabadi MMS, Dadashzadeh B, Norouzifard V, et al. (2013) Application of molecular dynamics in mechanical characterization of carbon nanocones. J Comput Theor Nanos 10: 1921–1927. doi: 10.1166/jctn.2013.3149
[28]	Yan JW, Liew KM, He LH (2012) A mesh-free computational framework for predicting buckling behaviors of single-walled carbon nanocones under axial compression based on the moving Kriging interpolation. Comput Method Appl M 247: 103–112.
[29]	Yan JW, Liew KM, He LH (2013) Buckling and post-buckling of single-wall carbon nanocones upon bending. Compos Struct 106: 793–798. doi: 10.1016/j.compstruct.2013.07.007
[30]	Liao ML (2014) Buckling behaviors of open-tip carbon nanocones at elevated temperatures. Appl Phys A 117: 1109–1118.
[31]	Gandomani MG, Noorian MA, Haddadpour H, et al. (2016) Dynamic stability analysis of single walled carbon nanocone conveying fluid. Comput Mater Sci 113: 123–132. doi: 10.1016/j.commatsci.2015.10.043
[32]	Wang X, Wang J, Guo X (2016) Finite deformation of single-walled carbon nanocones under axial compression using a temperature-related multiscale quasi-continuum model. Comput Mater Sci 114: 244–253. doi: 10.1016/j.commatsci.2015.12.033
[33]	Andrews R, Jacques D, Qian D, et al. (2001) Purification and structural annealing of multiwalled carbon nanotubes at graphitization temperatures. Carbon 39: 1681–1687.
[34]	Ni B, Sinnott SB (2000) Chemical functionalization of carbon nanotubes through energetic radical collisions. Phys Rev B 61: R16343.
[35]	Sammalkorpi M, Krasheninnikov A, Kuronen A, et al. (2004) Mechanical properties of carbon nanotubes with vacancies and related defects. Phys Rev B 70: 245416.
[36]	Haskins RW, Maier RS, Ebeling RM, et al. (2007) Tight-binding molecular dynamics study of the role of defects on carbon nanotube moduli and failure. J Chem Phys 127: 074708. doi: 10.1063/1.2756832
[37]	Sun Y, Liew KM (2008) Application of the higher-order Cauchy-Born rule in mesh-free continuum and multiscale simulation of carbon nanotubes. Int J Numer Meth Eng 75: 1238–1258. doi: 10.1002/nme.2299
[38]	Hao X, Qiang H, Xiaohu Y (2008) Buckling of defective single-walled and double-walled carbon nanotubes under axial compression by molecular dynamics simulation. Compos Sci Technol 68: 1809–1814. doi: 10.1016/j.compscitech.2008.01.013
[39]	Poelma RH, Sadeghian H, Koh S, et al. (2004) Effects of single vacancy defect position on the stability of carbon nanotubes. Microelectron Reliab 52: 1279–1284.
[40]	Eftekhari M, Mohammadi S, Khoei AR (2013) Effect of defects on the local shell buckling and post-buckling behavior of single and multi-walled carbon nanotubes. Comput Mater Sci 79: 736–744. doi: 10.1016/j.commatsci.2013.07.034
[41]	Sharma S, Chandra R, Kumar P, et al. (2014) Effect of Stone-Wales and vacancy defects on elastic moduli of carbon nanotubes and their composites using molecular dynamics simulation. Comput Mater Sci 86: 1–8. doi: 10.1016/j.commatsci.2014.01.035
[42]	Sakharova NA, Pereira AFG, Antunes JM, et al. (2016) Numerical simulation study of the elastic properties of single-walled carbon nanotubes containing vacancy defects. Compos Part B-Eng 89: 155–168. doi: 10.1016/j.compositesb.2015.11.029
[43]	Liao ML (2015) Influences of vacancy defects on buckling behaviors of open-tip carbon nanocones. J Mater Res 30: 896–903. doi: 10.1557/jmr.2015.60
[44]	Tersoff J (1986) New empirical model for the structural properties of silicon. Phys Rev Lett 56: 632–635. doi: 10.1103/PhysRevLett.56.632
[45]	Tersoff J (1989) Modeling solid-state chemistry: interatomic potentials for multi-component systems. Phys Rev B 39: 5566–5568.
[46]	Brenner DW, Shenderova OA, Harrison JA, et al. (2002) A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons. J Phys-Condens Mat 14: 783–802. doi: 10.1088/0953-8984/14/4/312
[47]	Stuart SJ, Tutein AB, Harrison JA (2000) A reactive potential for hydrocarbons with intermolecular interactions. J Chem Phys 112: 6472–6486. doi: 10.1063/1.481208
[48]	Mortazavi B, Remond Y, Ahzi S, et al. (2012) Thickness and chirality effects on tensile behavior of few-layer graphene by molecular dynamics simulations. Comput Mater Sci 53: 298–302. doi: 10.1016/j.commatsci.2011.08.018
[49]	Hwang CC, Wang YC, Kuo QY, et al. (2010) Molecular dynamics study of multi-walled carbon nanotubes under uniaxial loading. Physica E 42: 775–778. doi: 10.1016/j.physe.2009.10.064
[50]	Rapaport DC (2004) The Art of Molecular Dynamics Simulations, Cambridge: Cambridge University Press.
[51]	Haile JM (1997) Molecular Dynamics Simulation: Elementary Method, New York: John Wiley & Sons.
[52]	Nanotube Modeler, JCrystalSoft, 2016. Available from: http://jcrystal.com/products/wincnt/index.htm.
[53]	Nardelli MB, Yakobson BI, Bernholc J (1998) Brittle and Ductile Behavior in Carbon Nanotubes. Phys Rev Lett 81: 4656–4659. doi: 10.1103/PhysRevLett.81.4656

Reader Comments

Your name:*

Email:*
© 2017 the Author(s), licensee AIMS Press. This is an open access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0)