Diamond Nanothread as a New Reinforcement for Nanocomposites

This work explores the application of a new 1D 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 noncovalent interfacial load transfer. Through a series of in silico pull‐out studies of the DNT in polyethylene (PE) matrix, it is found that the load transfer between DNT and PE matrix is dominated by the noncovalent 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/PE interface. The 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 noncovalent interactions.