Advertisement

Applied Physics A

, 125:321 | Cite as

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

  • Saeed Norouzi
  • Mir Masoud Seyyed FakhrabadiEmail author
Article

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.

Notes

References

  1. 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)CrossRefGoogle Scholar
  2. 2.
    W. Lu, C.M. Lieber, Nanoelectronics from the bottom up. Nat. Mater. 6(11), 841 (2007)ADSCrossRefGoogle Scholar
  3. 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)CrossRefGoogle Scholar
  4. 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)CrossRefGoogle Scholar
  5. 5.
    W. Chen et al., Nanocellulose: a promising nanomaterial for advanced electrochemical energy storage. Chem. Soc. Rev. 47(8), 2837–2872 (2018)CrossRefGoogle Scholar
  6. 6.
    M. Autore, Boron nitride nanoresonators for phonon-enhanced molecular vibrational spectroscopy at the strong coupling limit. Light: Sci. Appl. 7(4), 17172 (2018)CrossRefGoogle Scholar
  7. 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 Google Scholar
  8. 8.
    V. Guerra et al., 2D boron nitride nanosheets (BNNS) prepared by high-pressure homogenisation: structure and morphology. Nanoscale 10, 19469–19477 (2018)CrossRefGoogle Scholar
  9. 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)ADSCrossRefGoogle Scholar
  10. 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)CrossRefGoogle Scholar
  11. 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)CrossRefGoogle Scholar
  12. 12.
    L.H. Peebles, Carbon Fibers: Formation, Structure, and Properties (CRC Press, Boca Raton, 2018)CrossRefGoogle Scholar
  13. 13.
    B. Kuang et al., Chemical reduction dependent dielectric properties and dielectric loss mechanism of reduced graphene oxide. Carbon 127, 209–217 (2018)CrossRefGoogle Scholar
  14. 14.
    S. Dai et al., Self-healing conductive and stretchable aligned carbon nanotube/hydrogel composite with a sandwich structure. Nanoscale 10, 19360–19366 (2018)CrossRefGoogle Scholar
  15. 15.
    C.-J. Park et al., Self-encapsulated porous Sb-C nanocomposite anode with excellent Na-ion storage performance. Nanoscale 10, 19399–19408 (2018)CrossRefGoogle Scholar
  16. 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)ADSCrossRefGoogle Scholar
  17. 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)ADSCrossRefGoogle Scholar
  18. 18.
    C. Lee et al., Measurement of the elastic properties and intrinsic strength of monolayer graphene. Science 321(5887), 385–388 (2008)ADSCrossRefGoogle Scholar
  19. 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)ADSCrossRefGoogle Scholar
  20. 20.
    Y. Cui et al., High performance electronic devices based on nanofibers via crosslinking welding process. Nanoscale 10, 19427–19434 (2018)CrossRefGoogle Scholar
  21. 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)CrossRefGoogle Scholar
  22. 22.
    D. Grossman, E. Sharon, H. Diamant. Elasticity and fluctuations of incompatible nanoribbons, in APS Meeting Abstracts (2017)Google Scholar
  23. 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)CrossRefGoogle Scholar
  24. 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)ADSCrossRefGoogle Scholar
  25. 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)Google Scholar
  26. 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)ADSCrossRefGoogle Scholar
  27. 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)CrossRefGoogle Scholar
  28. 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)CrossRefGoogle Scholar
  29. 29.
    A. Volodin et al., Imaging the elastic properties of coiled carbon nanotubes with atomic force microscopy. Phys. Rev. Lett. 84(15), 3342 (2000)ADSCrossRefGoogle Scholar
  30. 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)ADSCrossRefGoogle Scholar
  31. 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)CrossRefGoogle Scholar
  32. 32.
    J. Wu et al., Giant stretchability and reversibility of tightly wound helical carbon nanotubes. J. Am. Chem. Soc. 135(37), 13775–13785 (2013)CrossRefGoogle Scholar
  33. 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)CrossRefGoogle Scholar
  34. 34.
    J. Wu et al., Nanotube-chirality-controlled tensile characteristics in coiled carbon metastructures. Carbon 133, 335–349 (2018)CrossRefGoogle Scholar
  35. 35.
    A. Shekhawat, R.O. Ritchie, Toughness and strength of nanocrystalline graphene. Nat. Commun. 7, 10546 (2016)ADSCrossRefGoogle Scholar
  36. 36.
    Y. Wei et al., The nature of strength enhancement and weakening by pentagon–heptagon defects in graphene. Nat. Mater. 11(9), 759 (2012)ADSCrossRefGoogle Scholar
  37. 37.
    I.R. Storch et al., Young’s modulus and thermal expansion of tensioned graphene membranes. Phys. Rev. B 98(8), 085408 (2018)ADSCrossRefGoogle Scholar
  38. 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)CrossRefGoogle Scholar
  39. 39.
    L. Zhang et al., Three-dimensional spirals of atomic layered MoS2. Nano Lett. 14(11), 6418–6423 (2014)ADSCrossRefGoogle Scholar
  40. 40.
    T.H. Ly et al., Vertically conductive MoS2 spiral pyramid. Adv. Mater. 28(35), 7723–7728 (2016)CrossRefGoogle Scholar
  41. 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)CrossRefGoogle Scholar
  42. 42.
    J. Wu et al., Spiral growth of SnSe2 crystals by chemical vapor deposition. Adv. Mater. Interfaces 3(16), 1600383 (2016)CrossRefGoogle Scholar
  43. 43.
    X. Fan et al., Controllable growth and formation mechanisms of dislocated WS2 spirals. Nano Lett. 18(6), 3885–3892 (2018)ADSCrossRefGoogle Scholar
  44. 44.
    F. Xu et al., Riemann surfaces of carbon as graphene nanosolenoids. Nano Lett. 16(1), 34–39 (2015)ADSCrossRefGoogle Scholar
  45. 45.
    T. Korhonen, P. Koskinen, Electromechanics of graphene spirals. AIP Adv. 4(12), 127125 (2014)ADSCrossRefGoogle Scholar
  46. 46.
    S.M. Avdoshenko et al., Topological signatures in the electronic structure of graphene spirals. Sci. Rep. 3, 1632 (2013)CrossRefGoogle Scholar
  47. 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)ADSCrossRefGoogle Scholar
  48. 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)CrossRefGoogle Scholar
  49. 49.
    J. Wu et al., Nanohinge-induced plasticity of helical carbon nanotubes. Small 9(21), 3561–3566 (2013)CrossRefGoogle Scholar
  50. 50.
    O. Shenderova et al., Atomistic modeling of the fracture of polycrystalline diamond. Phys. Rev. B 61(6), 3877 (2000)ADSCrossRefGoogle Scholar
  51. 51.
    J.J.P.R.B. Tersoff, Modeling solid-state chemistry: interatomic potentials for multicomponent systems. Phys. Rev. B. 39(8), 5566 (1989)ADSCrossRefGoogle Scholar

Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.School of Mechanical Engineering, College of EngineeringUniversity of TehranTehranIran

Personalised recommendations