Mechanical properties and defect sensitivity of diamond nanothreads.

Nano Lett

Laboratory of Nanotechnology in Civil Engineering, Department of Civil and Environmental Engineering, Northeastern University, Boston, Massachusetts 02115, United States.

Published: March 2015

One of the newest carbon allotropes synthesized are diamond nanothreads. Using molecular dynamics, we determine the stiffness (850 GPa), strength (26.4 nN), extension (14.9%), and bending rigidity (5.35 × 10(-28) N·m(2)). The 1D nature of the nanothread results in a tenacity of 4.1 × 10(7) N·m/kg, exceeding nanotubes and graphene. As the thread consists of repeating Stone-Wales defects, through steered molecular dynamics (SMD), we explore the effect of defect density on the strength, stiffness, and extension of the system.

Download full-text PDF

Source
http://dx.doi.org/10.1021/nl5041012DOI Listing

Publication Analysis

Top Keywords

diamond nanothreads
8
molecular dynamics
8
mechanical properties
4
properties defect
4
defect sensitivity
4
sensitivity diamond
4
nanothreads newest
4
newest carbon
4
carbon allotropes
4
allotropes synthesized
4

Similar Publications

Pressure-induced polymerization (PIP) of aromatic molecules has emerged as an effective method for synthesizing various carbon-based materials. The selection of suitable functionalized molecular precursors is crucial for obtaining the desired structures and functions. In this work, 1,4-difluorobenzene (1,4-DFB) was selected as the building block for PIP.

View Article and Find Full Text PDF

The success of composite materials is attributed to the nature of bonding at the nanoscale and the resulting structure-related properties. This study reports on the interaction, electronic, and optical properties of diamond nanothread/polymers (cellulose and epoxy) and boron nitride nanotube/calcium silicate hydrate composites using density functional theory modeling. Our findings indicate that the interaction between the nanothread and polymer is due to van der Waals-type bonding.

View Article and Find Full Text PDF

Low-temperature cracking and rutting are the most destructive problems of bitumen that hinder the application of high-performance bitumen engineering, which is dependent on its glass transition temperature (). Through studies, this work has systematically investigated the of a bituminous binder with the addition of diamond nanothread (DNT) fillers with varying filler content, alignment, distribution, and functional groups. In general, the glass transition phenomenon of the bitumen is determined by the mobility of its constituent molecules.

View Article and Find Full Text PDF

2,5-Furandicarboxylic acid (FDCA) is one of the top-12 value-added chemicals from sugar. Besides the wide application in chemical industry, here we found that solid FDCA polymerized to form an atomic-scale ordered sp-carbon nanothread (CNTh) upon compression. With the help of perfectly aligned π-π stacked molecules and strong intermolecular hydrogen bonds, crystalline poly-FDCA CNTh with uniform -configuration was obtained above 11 GPa, with the crystal structure determined by Rietveld refinement of the X-ray diffraction (XRD).

View Article and Find Full Text PDF

Carbon nanothread (CNTh) is a “one-dimensional diamond polymer” that combines high tensile strength and flexibility, but it severely suffers from intrathread disorder. Here, by modifying the reactivity and the stacking ordering of the aromatic precursor, crystalline C3N3H3 CNTh with perfect hexagonal orientation and stacking was synthesized at 10.2 GPa and 573 K from s-triazine.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!