Related papers: Mechanical Properties of Phosphorene Nanotubes: A …
A first-principles study of the electronic polarization of BN and AlN nanotubes and their graphitic sheets under an external electric field has been performed. We found that the polarization per atom of zigzag nanotubes increases with…
We compare the behavior of bond lengths, cross sectional shape and bulk modulus in equilibrium structure at ambient conditions and under hydrostatic pressure of all the three kinds of uncapped single walled carbon nanotubes. Results of our…
The relaxation of twist in elastic filaments often drives conformational changes. We explore this paradigm using all-atom computations and report the formation of novel supercoiled shapes in individual carbon nanotubes (CNTs). Decreasing…
Phosphorene, a newly fabricated two-dimensional (2D) nanomaterial, have exhibited promising application prospect in biology. Nonetheless, the wetting and diffusive properties of bio-fluids on phosphorene are still elusive. In this study,…
Micromechanical modeling and mechanical properties of polyurethane (PU) hybrid nanocomposite foams with multi-walled carbon nanotubes (MWCNTs) and graphene nanoplatelets (GNPs) were investigated by mean of tensile strength, hardness, impact…
Exfoliated black phosphorus has recently emerged as a new two-dimensional crystal that, due to its peculiar and anisotropic crystalline and electronic band structures, may have potentially important applications in electronics,…
Super-compressible foam-like carbon nanotube films have been reported to exhibit highly nonlinear viscoelastic behaviour in compression similar to soft tissue. Their unique combination of light weight and exceptional electrical, thermal and…
Molecular dynamics (MD) simulations with Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) force fields were conducted to determine the transversely isotropic elastic properties of carbon nanotubes (CNTs) containing vacancies.…
The graphene and phosphorene nanostructures have a big potential application in a large area of actuals research in physics. However, their methods of synthesis still do not allow the production of perfect materials with an intact molecular…
Atomistic simulations using a combination of classical forcefield and Density-Functional-Theory (DFT) show that carbon atoms remain essentially sp2 coordinated in either bent tubes or tubes pushed by an atomically sharp AFM tip. Subsequent…
We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter,…
The frictional properties of individual carbon nanotubes (CNTs) are studied by sliding an atomic force microscopy tip across and along its principle axis. This direction-dependent frictional behavior is found to correlate strongly with the…
As a basic mechanical parameter, Poisson's ratio ({\nu}) measures the mechanical responses of solids against external loads. In rare cases, materials have a negative Poisson's ratio (NPR), and present an interesting auxetic effect. That is,…
We theoretically investigate the thermoelectric properties of zigzag bilayer phosphorene nanoribbons (ZBPNR). We first, draw an analogy between the extended Su-Schrieffer-Heeger (SSH) ladder and ZBPNR edge states and obtain their…
In recent years, the investigation of novel materials for various technological applications has gained much importance in materials science research. Tri-molybdenum phosphide (Mo3P), a promising transition metal phosphide (TMP), has…
In this letter, we show that a new class of two-dimensional phosphorus allotropes can be constructed via assembling the previously proposed ultrathin metastable phosphorus nanotube into planar structures in different stacking orientations.…
Inspired by the successful synthesis of several allotropes, boron sheets have been one of the hottest spot areas of focus in various fields. Here, we study phonon transport in three types of boron nanoribbons with zigzag and armchair edges…
With the empirical bond polarizability model, the nonresonant Raman spectra of the chiral and achiral single-wall carbon nanotubes (SWCNTs) under uniaxial and torsional strains have been systematically studied by \textit{ab initio} method.…
Phosphorene, the single- or few-layer form of black phosphorus, was recently rediscovered as a twodimensional layered material holding great promise for applications in electronics and optoelectronics. Research into its fundamental…
This work proposes an investigation on the fracturing behavior of polymer nanocomposites. Towards this end, the study leverages on the analysis of a large bulk of fracture tests from the literature with the goal of critically investigating…