Mechanical Properties of Single-walled Carbon Nanotubes Simulated with AIREBO Force-Field
Białoskórski Michał 1,2, Rybicki Jarosław 1,2,3
1 Gdansk University of Technology, Faculty of Applied Physics and Mathematics
ul. Narutowicza 11/12, 80-233 Gdansk, Poland
2 TASK Computer Center,
ul. Narutowicza 11/12, 80-233 Gdansk, Poland
3 Koszalin University of Technology, Institute of Nanotechnology, Mechatronics and Vacuum Techniques
ul. Śniadeckich, Koszalin, Poland
e-mail: m.bialoskorski@task.gda.pl; ryba@pg.gda.pl
Received:
(Received: 20 June 2012; accepted: 27 June 2012; published online: 14 August 2012)
DOI: 10.12921/cmst.2012.18.02.67-77
OAI: oai:lib.psnc.pl:411
Abstract:
In this work we determined the mechanical properties (Young’s modulus, Poisson’s ratio, and shear modulus) of 400 single-walled carbon nanotubes of radii from 2.1; ((0, 5) nanotube) to 17.3 Å ((0, 45) nanotube). All nanotubes were simulated with AIREBO forcefield. It turns out that zigzag nanotubes are mechanically more resistant than armchair nanotubes.
Key words:
AIREBO, carbon nanotubes, mechanical properties, molecular dynamics
References:
[1] R.H. Baughman, A.A. Zakhidov, W.A. de Heer, Carbon Nanotubes – the Route Toward Applications. Science 297 (5582), 787-792 (2002).
[2] Y.I. Prylutskyy, S.S. Durov, O.V. Ogloblya, E.V. Buzaneva, P. Scharff, Molecular dynamics simulation of mechanical, vibrational and electronic properties of carbon nanotubes. Computational Materials Science 17, 352-355 (2000).
[3] H.J. Qi, K.B.K. Teo, K.K.S. Lau, M.C. Boyce, W.I. Milne, J. Robertson, K.K. Gleason, Determination of mechanical properties of carbon nanotubes and vertically aligned carbon
nanotube forests using nanoindentation. Journal of the Mechanics and Physics of Solids 51, 2213-2237 (2003).
[4] A. Krishnan, E. Dujardin, T.W. Ebbesen, P.N. Yianilos, M.M.J. Treacy, Young’s modulus of single-walled nanotubes. Physical Review B 58, 1413-1419 (1998).
[5] S.J. Stuart, A.B. Tutein, J.A. Harrison, A reactive potential for hydrocarbons with intermolecular interactions. Journal of Chemical Physics 112, 6472-6486 (2000).
[6] S. Nosé, A molecular dynamics method for simulations in the canonical ensemble. Molecular Physics 52, 255-268 (1984).
[7] M. Bialoskorski, J. Rybicki, Mechanical properties of the carbon nanotubes: simulation program and exemplary results. Proc. of the 8th Workshop of PTSK Gdańsk- Sobieszewo, p. 8 (2001).
In this work we determined the mechanical properties (Young’s modulus, Poisson’s ratio, and shear modulus) of 400 single-walled carbon nanotubes of radii from 2.1; ((0, 5) nanotube) to 17.3 Å ((0, 45) nanotube). All nanotubes were simulated with AIREBO forcefield. It turns out that zigzag nanotubes are mechanically more resistant than armchair nanotubes.
Key words:
AIREBO, carbon nanotubes, mechanical properties, molecular dynamics
References:
[1] R.H. Baughman, A.A. Zakhidov, W.A. de Heer, Carbon Nanotubes – the Route Toward Applications. Science 297 (5582), 787-792 (2002).
[2] Y.I. Prylutskyy, S.S. Durov, O.V. Ogloblya, E.V. Buzaneva, P. Scharff, Molecular dynamics simulation of mechanical, vibrational and electronic properties of carbon nanotubes. Computational Materials Science 17, 352-355 (2000).
[3] H.J. Qi, K.B.K. Teo, K.K.S. Lau, M.C. Boyce, W.I. Milne, J. Robertson, K.K. Gleason, Determination of mechanical properties of carbon nanotubes and vertically aligned carbon
nanotube forests using nanoindentation. Journal of the Mechanics and Physics of Solids 51, 2213-2237 (2003).
[4] A. Krishnan, E. Dujardin, T.W. Ebbesen, P.N. Yianilos, M.M.J. Treacy, Young’s modulus of single-walled nanotubes. Physical Review B 58, 1413-1419 (1998).
[5] S.J. Stuart, A.B. Tutein, J.A. Harrison, A reactive potential for hydrocarbons with intermolecular interactions. Journal of Chemical Physics 112, 6472-6486 (2000).
[6] S. Nosé, A molecular dynamics method for simulations in the canonical ensemble. Molecular Physics 52, 255-268 (1984).
[7] M. Bialoskorski, J. Rybicki, Mechanical properties of the carbon nanotubes: simulation program and exemplary results. Proc. of the 8th Workshop of PTSK Gdańsk- Sobieszewo, p. 8 (2001).
