Consistent Computational Modeling of Mechanical Properties of Carbon and Boron Nitride Nanotubes

V Vijayaraghavan and LC Zhang, JOM, 72, 3968-3976 (2020).

DOI: 10.1007/s11837-020-04287-1

Computational modeling has emerged as a powerful tool in estimating many of the exciting material properties of low-dimensional systems such as nanotubes. There also exists a variation in the reported strength data of nanotubes using different computational techniques. This issue is attributed to the uncertainty in determining the correct thickness of the nanotubes, a fundamental parameter to estimate any mechanics-related properties. The present study establishes a consistent approach in determining the mechanical properties of nanotubes using molecular dynamics (MD) simulation. It was found that the nanotube wall thickness varies with the nanotube radius, which subsequently affects the estimated elastic modulus of the nanotube. There exists a threshold nanotube radius beyond which the elastic modulus remains fairly constant. The results predicted by MD simulation are also consistent with findings from first-principle methods. The findings from this study can be applied for a range of nanomaterials to determine their effective mechanical properties.

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