Consistent Computational Modeling of Mechanical Properties of Carbon and Boron Nitride Nanotubes
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https://doi.org/10.1007/s11837-020-04287-1 Ó 2020 The Minerals, Metals & Materials Society
NANOMECHANICS OF LOW-DIMENSIONAL MATERIALS
Consistent Computational Modeling of Mechanical Properties of Carbon and Boron Nitride Nanotubes V. VIJAYARAGHAVAN
1
and LIANGCHI ZHANG1,2,3
1.—Laboratory for Precision and Nano Processing Technologies, School of Mechanical and Manufacturing Engineering, The University of New South Wales, Sydney, NSW 2052, Australia. 2.—Department of Mechanics and Aerospace Engineering, Southern University of Science and Technology, Shenzhen, Guangdong Province 518055, China. 3.—e-mail: [email protected]
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.
INTRODUCTION Advances in high-performance computing and novel computational techniques have led to a surge in the design and characterization of nanoscale and low-dimensional material structures. Since their discovery in the 1990s,1 carbon nanotubes (CNTs) have caught the attention of researchers specializing in the field of nanomaterials. The CNT structure is formed by rolling up a layer of graphene to form a onedimensional structure, and is a representative of a low-dimensional homogenous material structure. Similar to CNTs, research in nanomaterials has focused on the characterization of its heterogeneous counterpart, boron nitride nanotubes (BNNTs). These classes of nanomaterials have today been forayed into a wide range of emerging fields, such as nanosensors, nanocomposites, new materials design, and nanoelectromechanical systems. Computational modeling of nanomaterials has since evolved as a powerful tool in determining the mechanical response of nanotubes in diverse operating (Received May 1, 2020; accepted July 5, 2020)
conditions. However, the mechanical properties predicted by numerical analysis present ambiguous and scattered strength data for the same nanomaterial. This study focuses on some critical issues in accurately predicting the mechanical properties of nanotubes using molecular dynamics analysis. Several studies have
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