Mechanical Properties of Single - walled Carbon Nanotubes Simulated with AIREBO Force - Field

• Autorzy: Białoskórski M. , Rybicki J.
• Języki publikacji: EN

Abstrakty

EN

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 A ((0, 45) nanotube). All nanotubes were simulated with AIREBO forcefield. It turns out that zigzag nanotubes are mechanically more resistant than armchair nanotubes.

Słowa kluczowe

EN

carbon nanotube; mechanical properties; molecular dynamics; AIREBO

• Wydawca: Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences
• Czasopismo: Computational Methods in Science and Technology
• Rocznik: 2012
• Tom: Vol. 18, No. 2
• Strony: 67--77
• Opis fizyczny: Bibliogr. 7 poz., tab.

Twórcy

autor

Białoskórski M.

autor

Rybicki J.

• Gdansk University of Technology, Faculty of Applied Physics and Mathematics ul. Narutowicza 11/12, 80-233 Gdansk, Poland,

Bibliografia

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• [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)