Elastic and inelastic behavior of boron nitride nanocones at finite strains

This research is carried out to characterize the mechanical behavior of boron nitride nanocones (BNNCs) via molecular dynamics (MD) simulations using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). The calculations of atomic interactions are performed based on the Tersoff-type potential function. The five elastic moduli are determined by applying four mechanical loadings i. e. uniaxial stretching, axial twist, plane-strain biaxial tension, and in-plane shear. It is found that all elastic constants depend on the apex angle of BNNCs, whereas wider ones have lower Young's and longitudinal shear moduli. In contrast, as the apex angle of the nanocones increases, their plane-strain bulk moduli and in-plane shear constants increase. In addition, Poisson's ratio decreases with an increase in the apex angle and length of the BNNCs. Moreover, the shorter and sharper BNNCs, the higher values of strain at which they fail under uniaxial tensile and axial twist loadings.(c) 2023 Elsevier B.V. All rights reserved.

Automated summary

This research characterizes the mechanical behavior of boron nitride nanocones (BNNCs) through molecular dynamics simulations. The study shows that all elastic constants of the BNNCs depend on their apex angle, with wider ones having lower Young's and longitudinal shear moduli. However, as the apex angle of the nanocones increases, their plane-strain bulk moduli and in-plane shear constants increase. The study also reveals that Poisson's ratio decreases with an increase in the apex angle and length of the BNNCs, and shorter and sharper BNNCs have higher strain values at failure.