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Molecular dynamics simulation of transversely isotropic elastic properties of carbon nanocones

In this paper, transversely isotropic elastic properties of carbon nanocones are studied using molecular dynamics simulation implemented in the large-scale atomic/molecular massively parallel simulator (LAMMPS). All atomic interactions are calculated based on the Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential energy functions. To determine the five independent elastic constants, four distinct loading conditions, i. e. uniaxial tensile, longitudinal torsion, in-plane biaxial stretching, and in-plane shear are imposed. The results reveal that Young’s and axial shear moduli are dependent on the apex angle of carbon nanocones, while the effect of the length on them is negligible. Furthermore, the in-plane bulk modulus and in-plane shear constant of these structures increase as their apex angle increases.