Diamond Nanothread as a New Reinforcement for Nanocomposites

Abstract

Abstracts: 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.

Thermal Conductivity of Amorphous Materials

“…This material is regarded as hydrogenated (3,0) carbon nanotubes randomly connected with Stone–Wales transformation, thus exhibiting structure‐dependent mechanical and thermal properties . These fantastic properties make diamond nanothread promising for applications such as high strength carbon fibers and reinforcement for high performance composites . Zhu and Ertekin developed a theoretical model combining the Debye–Peierls and Allen–Feldman schemes to calculate the thermal conductivity of amorphous materials .…”

“…[120] These fantastic properties make diamond nanothread promising for applications such as high strength carbon fibers [121] and reinforcement for high performance composites. [122] Zhu and Ertekin developed a theoretical model combining the Debye-Peierls and Allen-Feldman schemes to calculate the thermal conductivity of amorphous materials. [111] For validation, the temperaturedependent thermal conductivity of bulk amorphous silica was calculated.…”

Thermal Conductivity of Diamond Nanothread

“…The intrinsic geometry of the DNTs and also their excellent mechanical properties are expected to offer great potential applications in the field of nanocomposites. In this context, the applications of DNT as reinforcements for nanocomposites have been discussed recently by choosing the high-density polyethylene (PE) as a representative polymer [61]. Figure 11a shows the polymer model comprised of by pristine linear polyethylene molecule and DNT-2, which was constructed through the packing module [62] using Materials Studio (version 6.0) from Accelrys Inc.…”

“…It is expected that this novel diamond nanothread would offer the potential for improved load transfer through covalent bonding, efficiently transferring their mechanical strength to a surrounding matrix and thus allowing for technological exploitations in fibres or fabrics [19]. In this regard, the applications of DNT as reinforcements for nanocomposites have already been discussed [61], and it is found that the un-covalently embedded DNT shows similar interfacial shear strength with the polymer comparing with that of CNT. While, considering its hydrogenated surface, it is relatively easy to introduce covalent interactions, or even cross links with other DNT threads.…”

“…Cross-sectional views of the polymer atomic configurations at different sliding distance.The atoms are coloured according to the absolute relevant atomic displacements calculated according the adjacent atomic configurations. Atoms are coloured as red for displacements over 2 Å. Reprinted from[61], with permission from John Wiley and MPa at the PE/DNT-2 interface. In comparison, the same pull-out test of an ultra-thin (4,0) CNT from the PE matrix shows a total potential energy change around 12 eV, leading to an ISS of ~ 54 MPa.…”