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Nanomechanical properties of single- and double-layer graphene spirals: a molecular dynamics simulation

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Abstract

This paper relates to a computational investigation of nanomechanical properties of graphene spirals. The molecular dynamics simulation method was used to investigate the mechanical properties including the stress–strain and force–strain diagrams under tensile tests as well as the fracture characteristics of the single- and double-layer graphene spirals. The adaptive intermolecular reactive empirical bond order potential was employed to model the covalent bonds and van der Waals interactions between the carbon atoms. Also, in the last section of the paper, the mechanical behavior of the spirals is scrutinized with respect to nitrogen and boron doping with various percentages and the Young’s moduli of the graphene spirals are presented as the functions of size and doping ratios according to the stress–strain diagrams. The results reveal three major deformation phases namely, elastic due to the van der Waals interactions, elastic due to the covalent bonds, and inelastic regimes. According to the results, the graphene spirals have superelastic characteristics in the range of 2000–3000% strains and very high strength values depending on the nanostructure size.

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References

  1. M. Sistani et al., Electrical characterization and examination of temperature-induced degradation of metastable Ge 0.81 Sn 0.19 nanowires. Nanoscale 10, 19443–19449 (2018)

    Google Scholar 

  2. W. Lu, C.M. Lieber, Nanoelectronics from the bottom up. Nat. Mater. 6(11), 841 (2007)

    ADS  Google Scholar 

  3. O. Lupan et al., Ultra-sensitive and selective hydrogen nanosensor with fast response at room temperature based on a single Pd/ZnO nanowire. Sens. Actuators B: Chem 254, 1259–1270 (2018)

    Google Scholar 

  4. J. Dong et al., Analysis of multiplexed nanosensor arrays based on near-infrared fluorescent single-walled carbon nanotubes. ACS Nano 12(4), 3769–3779 (2018)

    MathSciNet  Google Scholar 

  5. W. Chen et al., Nanocellulose: a promising nanomaterial for advanced electrochemical energy storage. Chem. Soc. Rev. 47(8), 2837–2872 (2018)

    Google Scholar 

  6. M. Autore, Boron nitride nanoresonators for phonon-enhanced molecular vibrational spectroscopy at the strong coupling limit. Light: Sci. Appl. 7(4), 17172 (2018)

    Google Scholar 

  7. M. LaHaye, Investigations and potential applications of qubit-nanoresonator-cavity interactions in a superconducting quantum electromechanical system. Bull. Am. Phys. Soc. (APS Meeting) (2018) abstract id. C33.009

  8. V. Guerra et al., 2D boron nitride nanosheets (BNNS) prepared by high-pressure homogenisation: structure and morphology. Nanoscale 10, 19469–19477 (2018)

    Google Scholar 

  9. Y. Lin, J.W. Connell, Advances in 2D boron nitride nanostructures: nanosheets, nanoribbons, nanomeshes, and hybrids with graphene. Nanoscale 4(22), 6908–6939 (2012)

    ADS  Google Scholar 

  10. G. Mittal et al., A review on carbon nanotubes and graphene as fillers in reinforced polymer nanocomposites. J. Ind. Eng. Chem. 21, 11–25 (2015)

    Google Scholar 

  11. F. Avilés et al., A comparative study on the mechanical, electrical and piezoresistive properties of polymer composites using carbon nanostructures of different topology. Eur. Polym. J. 99, 394–402 (2018)

    Google Scholar 

  12. L.H. Peebles, Carbon Fibers: Formation, Structure, and Properties (CRC Press, Boca Raton, 2018)

    Google Scholar 

  13. B. Kuang et al., Chemical reduction dependent dielectric properties and dielectric loss mechanism of reduced graphene oxide. Carbon 127, 209–217 (2018)

    Google Scholar 

  14. S. Dai et al., Self-healing conductive and stretchable aligned carbon nanotube/hydrogel composite with a sandwich structure. Nanoscale 10, 19360–19366 (2018)

    Google Scholar 

  15. C.-J. Park et al., Self-encapsulated porous Sb-C nanocomposite anode with excellent Na-ion storage performance. Nanoscale 10, 19399–19408 (2018)

    Google Scholar 

  16. M. Topsakal, S. Ciraci, Elastic and plastic deformation of graphene, silicene, and boron nitride honeycomb nanoribbons under uniaxial tension: a first-principles density-functional theory study. Phys. Rev. B 81(2), 024107 (2010)

    ADS  Google Scholar 

  17. I. Frank et al., Mechanical properties of suspended graphene sheets. J. Vac. Sci. Technol. B: Microelectron. Nanometer Struct. Process. Meas. Phenom. 25(6), 2558–2561 (2007)

    ADS  Google Scholar 

  18. C. Lee et al., Measurement of the elastic properties and intrinsic strength of monolayer graphene. Science 321(5887), 385–388 (2008)

    ADS  Google Scholar 

  19. H. Zhao, K. Min, N. Aluru, Size and chirality dependent elastic properties of graphene nanoribbons under uniaxial tension. Nano Lett. 9(8), 3012–3015 (2009)

    ADS  Google Scholar 

  20. Y. Cui et al., High performance electronic devices based on nanofibers via crosslinking welding process. Nanoscale 10, 19427–19434 (2018)

    Google Scholar 

  21. S. Ma et al., Modulating band gap of C 4 NP-h2D crystal nanoribbons and nanotubes under elastic strain. RSC Adv. 7(65), 41084–41090 (2017)

    Google Scholar 

  22. D. Grossman, E. Sharon, H. Diamant. Elasticity and fluctuations of incompatible nanoribbons, in APS Meeting Abstracts (2017)

  23. V.N. Borysiuk, V.N. Mochalin, Y. Gogotsi, Bending rigidity of two-dimensional titanium carbide (MXene) nanoribbons: A molecular dynamics study. Comput. Mater. Sci. 143, 418–424 (2018)

    Google Scholar 

  24. V.M. Krishna et al., Large-scale synthesis of coiled-like shaped carbon nanotubes using bi-metal catalyst. Appl. Nanosci. 8(1–2), 105–113 (2018)

    ADS  Google Scholar 

  25. V.M. Krishna, T. Somanathan, E. Manikandan, Low temperature synthesis of coiled carbon nanotubes and their magnetic properties, in AIP Conference Proceedings (AIP Publishing, 2018)

  26. K.M. Jawed et al., Patterns of carbon nanotubes by flow-directed deposition on substrates with architectured topographies. Nano Lett. 18(3), 1660–1667 (2018)

    ADS  Google Scholar 

  27. F. Meng et al., High-purity helical carbon nanotubes by trace-water-assisted chemical vapor deposition: large-scale synthesis and growth mechanism. Nano Res. 11(6), 3327–3339 (2018)

    Google Scholar 

  28. H. Hou et al., Large-scale synthesis and characterization of helically coiled carbon nanotubes by use of Fe(CO)5 as floating catalyst precursor. Chem. Mater. 15(16), 3170–3175 (2003)

    Google Scholar 

  29. A. Volodin et al., Imaging the elastic properties of coiled carbon nanotubes with atomic force microscopy. Phys. Rev. Lett. 84(15), 3342 (2000)

    ADS  Google Scholar 

  30. V. Scheffer, R. Thevamaran, V. Coluci, Compressive response and deformation mechanisms of vertically aligned helical carbon nanotube forests. Appl. Phys. Lett. 112(2), 021902 (2018)

    ADS  Google Scholar 

  31. P. Wang et al., Twist induced plasticity and failure mechanism of helical carbon nanotube fibers under different strain rates. Int. J. Plast 110, 74–94 (2018)

    Google Scholar 

  32. J. Wu et al., Giant stretchability and reversibility of tightly wound helical carbon nanotubes. J. Am. Chem. Soc. 135(37), 13775–13785 (2013)

    Google Scholar 

  33. S.-P. Ju et al., A molecular dynamics study of the mechanical properties of a double-walled carbon nanocoil. Comput. Mater. Sci. 82, 92–99 (2014)

    Google Scholar 

  34. J. Wu et al., Nanotube-chirality-controlled tensile characteristics in coiled carbon metastructures. Carbon 133, 335–349 (2018)

    Google Scholar 

  35. A. Shekhawat, R.O. Ritchie, Toughness and strength of nanocrystalline graphene. Nat. Commun. 7, 10546 (2016)

    ADS  Google Scholar 

  36. Y. Wei et al., The nature of strength enhancement and weakening by pentagon–heptagon defects in graphene. Nat. Mater. 11(9), 759 (2012)

    ADS  Google Scholar 

  37. I.R. Storch et al., Young’s modulus and thermal expansion of tensioned graphene membranes. Phys. Rev. B 98(8), 085408 (2018)

    ADS  Google Scholar 

  38. Y. Nakakuki et al., Hexa-peri-hexabenzo [7] helicene: homogeneously π-extended helicene as a primary substructure of helically twisted chiral graphenes. J. Am. Chem. Soc. 140(12), 4317–4326 (2018)

    Google Scholar 

  39. L. Zhang et al., Three-dimensional spirals of atomic layered MoS2. Nano Lett. 14(11), 6418–6423 (2014)

    ADS  Google Scholar 

  40. T.H. Ly et al., Vertically conductive MoS2 spiral pyramid. Adv. Mater. 28(35), 7723–7728 (2016)

    Google Scholar 

  41. L. Chen et al., Screw-dislocation-driven growth of two-dimensional few-layer and pyramid-like WSe2 by sulfur-assisted chemical vapor deposition. ACS Nano 8(11), 11543–11551 (2014)

    Google Scholar 

  42. J. Wu et al., Spiral growth of SnSe2 crystals by chemical vapor deposition. Adv. Mater. Interfaces 3(16), 1600383 (2016)

    Google Scholar 

  43. X. Fan et al., Controllable growth and formation mechanisms of dislocated WS2 spirals. Nano Lett. 18(6), 3885–3892 (2018)

    ADS  Google Scholar 

  44. F. Xu et al., Riemann surfaces of carbon as graphene nanosolenoids. Nano Lett. 16(1), 34–39 (2015)

    ADS  Google Scholar 

  45. T. Korhonen, P. Koskinen, Electromechanics of graphene spirals. AIP Adv. 4(12), 127125 (2014)

    ADS  Google Scholar 

  46. S.M. Avdoshenko et al., Topological signatures in the electronic structure of graphene spirals. Sci. Rep. 3, 1632 (2013)

    Google Scholar 

  47. S.J. Stuart, A.B. Tutein, J.A. Harrison, A reactive potential for hydrocarbons with intermolecular interactions. J. Chem. Phys. 112(14), 6472–6486 (2000)

    ADS  Google Scholar 

  48. F. Zhang, J.J.M.R.E. Zhou, Molecular dynamics study of copper nanosprings with/without twin boundary structures. Mater Res Express 6(3), 035032 (2018)

    ADS  Google Scholar 

  49. J. Wu et al., Nanohinge-induced plasticity of helical carbon nanotubes. Small 9(21), 3561–3566 (2013)

    Google Scholar 

  50. O. Shenderova et al., Atomistic modeling of the fracture of polycrystalline diamond. Phys. Rev. B 61(6), 3877 (2000)

    ADS  Google Scholar 

  51. J.J.P.R.B. Tersoff, Modeling solid-state chemistry: interatomic potentials for multicomponent systems. Phys. Rev. B. 39(8), 5566 (1989)

    ADS  Google Scholar 

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  1. School of Mechanical Engineering, College of Engineering, University of Tehran, Tehran, Iran

    Saeed Norouzi & Mir Masoud Seyyed Fakhrabadi

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  1. Saeed Norouzi
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  2. Mir Masoud Seyyed Fakhrabadi
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Correspondence to Mir Masoud Seyyed Fakhrabadi.

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Norouzi, S., Fakhrabadi, M.M.S. Nanomechanical properties of single- and double-layer graphene spirals: a molecular dynamics simulation. Appl. Phys. A 125, 321 (2019). https://doi.org/10.1007/s00339-019-2623-8

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