Torsional Properties of Boron Nitride Nanocones with Different Cone Heights, Disclination Angles and Simulation Temperatures

Abstract

Dawei. (2015) Torsional properties of Boron Nitride nanocones with different cone heights, disclination angles and simulation temperatures. Nano, 10 (7). 1550097 Permanent WRAP url: http://wrap.warwick.ac.uk/76436 Copyright and reuse:The Warwick Research Archive Portal (WRAP) makes this work of researchers of the University of Warwick available open access under the following conditions. Copyright © and all moral rights to the version of the paper presented here belong to the individual author(s) and/or other copyright owners. To the extent reasonable and practicable the material made available in WRAP has been checked for eligibility before being made available.Copies of full items can be used for personal research or study, educational, or not-forprofit purposes without prior permission or charge. Provided that the authors, title and full bibliographic details are credited, a hyperlink and/or URL is given for the original metadata page and the content is not changed in any way. Publisher statement:Electronic version of an article published as Nano, 10(7),2015,1550097, Article 10.1142/S1793292015500976 © copyright World Scientific Publishing Company. http://www.worldscientific.com/doi/abs/10.1142/S1793292015500976 A note on versions: The version presented here may differ from the published version or, version of record, if you wish to cite this item you are advised to consult the publisher's version. Please see the 'permanent WRAP url' above for details on accessing the published version and note that access may require a subscription. AbstractThe torsional properties of single-walled boron nitride (BN) nanocones at different cone heights, disclination angles and simulation temperatures have been investigated using molecular dynamics (MD) simulation. The simulation results indicate that the torque and average potential energy decrease with the increasing cone height and disclination angle, and the failure torsion angle increases with the increasing cone height and disclination angle. For different simulation temperatures, the torsional behavior of BN nanocones at higher simulation temperature is more serious and earlier to reach a failure point, the maximum torque and average potential energy of the system decrease with the increasing simulation temperature. For different loading rates, the failure torsion angle decreases with the increasing loading rate, so the fracture of BN nanocone is occured earlier with higher loading rate. Therefore, the cone height, disclination angle, simulation temperature and loading rate are considered to be four main influencing factors for the torsional properties of the BN nanocones.

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Prediction of standard enthalpies of formation of boron nitride nanocones

“…A nanocone with a disclination angle of 120°is characterized as having a four-membered ring at its apex, which is labeled as square-BN. A nanocone with a triangle ring at the apex has a disclination angle of 180° [27,35]. In BNNCs, the hydrogen atoms have been used to saturate the ending atoms (60°, 120°, and 180°) in order to avoid dangling effects.…”