Computer simulation of mechanical properties of carbon nanostructures |
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Authors: | Yu N Karnet S M Nikitin E A Nikitina Yu G Yanovskii |
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Institution: | 1.Institute of Applied Mechanics,Russian Academy of Sciences,Moscow,Russia;2.Skobeltsyn Institute of Nuclear Physics,Lomonosov Moscow State University,Moscow,Russia;3.Peoples’ Friendship University of Russia,Moscow,Russia |
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Abstract: | The aim of the present paper is the theoretical investigation of the mechanical properties of carbon nanostructures of graphene
and single-wall carbon nanotubes by using nanoscopic and macroscopic approaches. The nanoobject structures in free and deformed
states were considered and the corresponding energies were computed in the framework of quantum mechanics methods by using
the original software package of semi-empirical programsNDDO/sp-spd (developed in the Institute of Applied Mechanics, Russian
Academy of Sciences) in parallel computations. The nanostructural deformations were prescribed in the approximation of the
mechano-chemical deformation coordinate. The deformation forces were described by the energy gradients in selected coordinates
of microscopic deformations. The mechanical characteristics of nanoobjects such as Young’s modulus, rigidity coefficients,
works done in deformation, critical stresses, and relative elongations in fracture were calculated in the framework of the
macroscopic linear theory of elasticity; the deformation forces determined by quantum mechanical calculations were used in
the corresponding relations. It was found that the mechanical characteristics of single-wall carbon nanotubes (CNT) depend
on their diameter and chirality, and the deformation properties of a graphene sheet are asymmetric with respect to two normal
extension modes directed along the “zigzag” and “armchair” on the sheet edges. The calculated mechanical characteristics are
in good agreement with the experimental data known fromthe literature, in both the values and the deformation asymmetrywith
respect to different deformation modes. |
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Keywords: | |
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