Role of Nitrogen on the Mechanical Properties of the Novel Carbon Nitride Nanothreads

Abstract

Carbon nanothread (C-NTH) is a new ultrathin one-dimensional sp3 carbon nanostructure, which exhibits promising applications in novel carbon nanofibers and nanocomposites. Recently, researchers have successfully developed a new alternative structureultrathin carbon nitride nanothread (CN-NTH). In this work, we investigate the mechanical properties of CN-NTHs through large-scale molecular dynamics simulations. Comparing with their C-NTH counterparts, CN-NTHs are found to exhibit a higher tensile and bending stiffness. In particular, because of the bond redistribution, the CN-NTHs in the polymer I group and tube (3,0) group are found to possess a higher failure strain than their C-NTH counterparts. However, the CN-NTH in the polytwistane group has a smaller failure strain compared with the pristine C-NTH. According to the atomic configurations, the presence of nitrogen atoms always leads to stress/strain concentrations for the nanothreads under tensile deformation. This study provides a comprehensive understanding of the mechanical properties of CN-NTHs, which should shed light on their potential applications such as fibers or reinforcements for nanocomposites.

Mechanical Properties of a Single-Layer Diamane under Tension and Bending

“…Here, ρ is the curvature and D is the bending stiffness. Based on the nonlinear least square fitting, the bending stiffness is derived as 3635 and 3688 eV Å for the D-AB sample along the armchair and zigzag directions, respectively, which is much higher than the 1D sp 3 carbon nanothreads (less than 100 eV·Å). , Based on the approach given in ref , that is, E b / N = 1/2 D *ρ 2 ( N is the atom number and D * is the normalized bending stiffness of per atom), the graphene sheet has a bending stiffness of 3.43 eV Å 2 and diamane shows an order of higher normalized bending stiffness in both armchair (41.26 eV Å 2 ) and zigzag directions (41.30 eV Å 2 ).…”

“…The C–C and C–H atomic interactions were described by the widely used adaptive intermolecular reactive empirical bond order (AIREBO) potential, which can accurately capture the bond interaction, breaking, and formation . The cutoff distance was modified to 2.0 Å to avoid the nonphysical phenomenon during the fracture process. , Previous works have shown that AIREBO can well reproduce the fracture behaviors of graphene, − CNT, , and carbon nanothreads (with sp 3 bonds). , …”

“…42,43 Previous works have shown that AIREBO can well reproduce the fracture behaviors of graphene, 44−46 CNT, 29,47 and carbon nanothreads (with sp 3 bonds). 48,49 Prior to the uniaxial tensile simulations, the models were first relaxed in an isothermal and isobaric ensemble (NPT) using a Nose−Hoover 50 thermostat at zero pressure for 150 ps. Periodic boundary conditions were applied in x and y directions, and free boundary condition was applied in the thickness (z) direction.…”

Structure–Reactivity Relationship in the High-Pressure Formation of Double-Core Carbon Nanothreads from Azobenzene Crystal

“…The last decade was characterized by a revived interest for low-dimensional carbon materials that can be obtained by pressure-induced polymerization of aromatic hydrocarbons, with particular attention to a class of saturated carbon compounds having a structure resembling a unidimensional diamond-like wire. − These materials, generally called saturated carbon nanothreads, potentially possess extraordinary mechanical properties, being extremely flexible and resilient and preserving most of the tensile strength of the diamond, and are extremely attractive from a technological point of view. − These properties can be suitably tuned by controlling the thread length, the type and concentration of defects, and the presence of heteroatoms or functional groups, while preserving most of the mechanical properties. ,, …”

Vibration Control of Diamond Nanothreads by Lattice Defect Introduction for Application in Nanomechanical Sensors

“…They performed MD simulations to investigate their dynamic characteristics, and the results showed that DNT-based nano-mass sensors have an excellent mass resolution of g, which is higher than those of CNTs- or GSs-based nano-mass sensors. Recently, there were some nanothreads that were produced by different methods, such as one-dimensional carbon nanothreads through modest-pressure polymerization of Furan [ 16 ], orientational order in nanothreads derived from thiophene [ 17 ], one-dimensional diamondoid polyaniline-like nanothreads from compressed crystal aniline [ 18 ], double core chromophore-functionalized nanothreads by compressing azobenzene [ 19 ], and carbon nitride nanothreads [ 20 , 21 ].…”