  This work explores the application of a new one-dimensional carbon
nanomaterial, the diamond nanothread (DNT), as a reinforcement for
nanocomposites. Owing to the existence of Stone-Wales transformation defects,
the DNT intrinsically possesses irregular surfaces, which is expected to
enhance the non-covalent interfacial load transfer. Through a series of in
silico pull-out studies of the DNT in polyethylene (PE) matrix, we found that
the load transfer between DNT and PE matrix is dominated by the non-covalent
interactions, in particular the van der Waals interactions. Although the
hydrogenated surface of the DNT reduces the strength of the van der Waals
interactions at the interface, the irregular surface of the DNT can compensate
for the weak bonds. These factors lead to an interfacial shear strength of the
DNT/PE interface comparable with that of the carbon nanotube (CNT)/PE
interface. Our results show that the DNT/PE interfacial shear strength remains
high even as the number of Stone-Wales transformation defects decreases. It can
be enhanced further by increasing the PE density or introduction of functional
groups to the DNT, both of which greatly increase the non-covalent
interactions.
