On the structural and mechanical properties of Fe-filled carbon nanotubes_a computer simulation approach

摘要

The structural and mechanical properties of single-and multi-walled carbon nanotubes filled with iron nanowires are studied using a recent parameterization of the modified embedded atom model. We have analyzed the effect of different crystal structures of iron (bcc and fcc) inside carbon nanotubes of different topographies. We have computed strain energy versus strain curves for pure systems: Fe nanowires, carbon and Fe-filled carbon nanotubes. A noticeable difference is found when these monatomic systems are joined to form iron-capped nanowires and where multi-layers of graphite are added to the nanotubes.