Molecular dynamics simulation on the failure mechanism of Y-junction single-walled carbon nanotubes

摘要

Molecular dynamics simulation based on the second generation Brenner potential has been employed to investigate the mechanical properties and failure mechanism of Y-junction carbon nanotubes (Y-CNTs) under tensile loading. It was found that due to the existence of junction heptagonal defects, shear bands induced by the external load may expand outward in the form of spiral and promote the formation of Stone-Wales transformation, which therefore constitutes an effective way to dissipate the energy. We also study the temperature effect on the mechanical properties of Y-CNTs. Our simulation results provide useful insights to the design and fabrication of Y-CNTs based nanostructures and devices.