Abstract
In this paper, we study the elastic and plastic properties of single-walled carbon nanotubes (SWCNTs) under axial compression and tension. The present work employs molecular dynamics (MD) as well as a multiscale technique where a handshaking region between MD and tight-binding (TB) is described and implemented. The interaction forces between the carbon atoms are calculated based on the second-generation reactive empirical bond-order potential, TB derived forces, as well as long-range Lennard-Jones potential. A smooth cutoff Lennard-Jones with switch function is also explored. The detection of sideway buckling due to the asymmetrical axial compression is reported and discussed. This sideway buckling phenomenon is observed when using both pure MD and MD/TB multiscale models. The viability of the presently developed handshaking region between MD and TB in CNTs under axial compression and tension is thus validated.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
