Elastic properties of diamond-like phases based on carbon nanotubes

• Published in: Diamond and related materials 2019-08, Vol.97, p.107411, Article 107411
• Main Authors: Rysaeva, Leysan Kh, Baimova, Julia A., Dmitriev, Sergey V., Lisovenko, Dmitry S., Gorodtsov, Valentin A., Rudskoy, Andrey I.
• Format: Article
• Language: English
• Subjects: Auxetic; Bulk modulus; Carbon diamond-like phases; Carbon nanotube; Carbon nanotubes; Diamond-like carbon; Diamonds; Dynamic stability; Dynamic structural analysis; Elastic constants; Elastic deformation; Elastic properties; Mathematical analysis; Mechanical properties; Modulus of elasticity; Molecular dynamics; Molecular structure; Morphology; Poisson's ratio; Protective coatings; Shear modulus; Stability analysis; Stiffness; Structural stability; Tubulanes
• ISSN: 0925-9635; 1879-0062
• DOI: 10.1016/j.diamond.2019.04.034

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. [Display omitted] •Structure of diamond-like phases based on carbon nanotubes is investigated by molecular dynamics and analytical calculations•The elastic constants (Young's modulus, Poisson's ratio, shear, and bulk modulus) of diamond-like phases are fully analyzed•Two auxetic structures with the negative Poisson's ratio were found