Abstract
Eight diamond-like structures (tubulanes) of different morphology based on carbon nanotubes are studied by the combination of molecular dynamics simulation and analytical calculations. Molecular dynamics is used for the structure relaxation, stability analysis, and calculation of the stiffness and compliance coefficients of stable tubulanes. Six stable tubulanes which can be elastically deformed are distinguished among the considered structures. Engineering elastic constants such as Young's modulus, Poisson's ratio, shear modulus, and bulk modulus are found by analytical methods. Two of the studied structures, TA6 and TB, are found to be partial auxetics having negative Poisson's ratio with the minimum values of −0.01 and −0.8, respectively. The maximum Young's modulus for tubulanes TA6, TA8, and TB is found to be >1 TPa. In combination with hardness close to that of diamond, considered phases with their outstanding mechanical properties can be potentially used as protective coatings.
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