An investigation on thermal stability of single wall carbon nanotubes (SWCNTs) by molecular dynamics simulations
SK Sinha and D Kumar and A Patnaik, MATERIALS TODAY-PROCEEDINGS, 44, 4940-4944 (2021).
This paper proposed a new approach (density approach) to predict the thermal stability of CNTs. This approach is utilized to find the melting temperature and thermal stability of armchair-type SWCNT having chiral vector (10, 10) and length 59.03 A using molecular dynamics (MD) simulations. Also, the effect of length and chirality on the thermal stability of armchair-type SWCNT is investigated. Atomistic modelling of SWCNTs is done using Visual Molecular Dynamics (VMD), and the subsequent MD simulations are performed using the open-source code Large-Scale Atomistic/Molecular Massively Parallel Simulator (LAMMPS). Based on the results, it is concluded that increasing the length of the SWCNTs decreases the melting temperature of the SWCNTs; whereas, increasing the chirality of the SWCNTs causes an increase in the melting temperature and thus, improves the thermal stability. The results obtained from the proposed approach are verified with the results reported in the literature as well as with the results predicted by other approaches, such as radial distribution function g(r) and atomic configuration. (C) 2020 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the scientific committee of the International Conference on Advances in Materials Processing & Manufacturing Applications.
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