New forms of carbon-based materials have received great attention, and the developed materials have found many applications in nanotechnology. Interesting novel carbon structures include the carbon peapods, which are comprised of fullerenes encapsulated within carbon nanotubes. Peapod-like nanostructures have been successfully synthesized, and have been used in optical modulation devices, transistors, solar cells, and in other devices. However, the mechanical properties of these structures are not completely elucidated. In this work, we investigated, using fully atomistic molecular dynamics simulations, the deformation of carbon peapods under high-strain rate conditions, which are achieved by shooting the peapods at ultrasonic velocities against a rigid substrate. Our results show that carbon peapods experience large deformation at impact, and undergo multiple fracture pathways, depending primarily on the relative orientation between the peapod and the substrate, and the impact velocity. Observed outcomes include fullerene ejection, carbon nanotube fracture, fullerene, and nanotube coalescence, as well as the formation of amorphous carbon structures.
A novel method is presented which allows the characterization of diameter selective phenomena in SWCNTs. It is based on the transformation of fullerene peapod materials into double-wall carbon nanotubes and studying the diameter distribution of the latter. The method is demonstrated for the diameter selective healing of nanotube defects and yield from C$_{70}$ peapod samples. Openings on small diameter nanotubes are closed first. The yield of very small diameter inner nanotubes from C$_{70}$ peapods is demonstrated. This challenges the theoretical models of inner nanotube formation. An anomalo…
We theoretically studied the electronic and electrical properties of metallic and semiconducting peapods with encapsulated C_{60} (C_{60}@CNT) as a function of the carbon nanotube (CNT) diameter. For exothermic peapods (CNT diameter > 11.8 A), only minor changes, ascribed to a small structural deformation of the nanotube walls, were observed. These include a small electron charge transfer (less than 0.10 electron) from the CNT to the C_{60} molecules and a poor mixing of the C_{60} orbitals with those of the CNT. Decreasing the diameter of the nanotube leads to a modest increase of the charge …
High filling of single wall carbon nanotubes (SWCNT) with C$_{60}$ and C$_{70}$ fullerenes in solvent is reported at temperatures as low as 69 $^{o}$C. A 2 hour long refluxing in n-hexane of the mixture of the fullerene and SWCNT results in a high yield of C$_{60}$,C$_{70}$@SWCNT, fullerene peapod, material. The peapod filling is characterized by TEM, Raman and electron energy loss spectroscopy and X-ray scattering. We applied the method to synthesize the temperature sensitive (N@C$_{60}$:C$_{60}$)@SWCNT as proved by electron spin resonance spectroscopy. The solvent prepared peapod samples can…
We investigate a new generation of fullerene nano-oscillators: a single-walled carbon nanotube with one buckyball inside with an operating frequency in the tens-of-gigahertz range. A quantitative characterization of energy dissipation channels in the peapod pair has been performed via molecular dynamics simulation. Edge effects are found to the dominant cause of dynamic friction in the carbon-peapod oscillators. A comparative study on energy dissipation also reveals significant impact of temperature and impulse velocity on the frictional force.
A scheme of nanoscale lasers based on the so-called carbon peapods is examined in details. Since there is considerable cylindrical empty space in the middle of a single-wall carbon nanotube (SWCNT), it can serve as a laser resonant cavity that consists of two highly reflecting, alignment “mirrors” separated by some distance. These mirrors refer to the ordered arrays of C60 inside SWCNTs, which have photonic bandgap structures. Meanwhile, ideally single-mode lasers are supposed to be produced in the nanoscale resonant cavity.
We have calculated electron spin interactions in chains of Sc@C82 endohedral fullerenes in isolation and inserted into a semiconducting or metallic single-walled carbon nanotube to form a peapod. Using hybrid density functional theory (DFT), we find that the spin resides mainly on the fullerene cage, whether or not the fullerenes are in a nanotube. The spin interactions decay exponentially with fullerene separation, and the system can be described by a simple antiferromagnetic Heisenberg spin chain. A generalised Hubbard-Anderson model gives an exchange parameter J and a Coulomb parameter U in…
We report influence of encapsulated C60 molecules on electron transport in carbon-nanotube peapod quantum dots. We find atomic-like behaviors with doubly degenerate electronic levels, which exist only around ground states, by single electron spectroscopy measured at low back-gate voltages (Vbg). Correlation with presence of nearly free electrons (NFEs) unique to the peapods is discussed. Moreover, we find anomalously high values of power a observed in power laws in conductance versus energy relationships, which are strongly associated with the doubly degenerate levels. It is revealed that the …
Raman spectroscopy on carbon nanotubes (CNT) yields a rich variety of information owing to the close interplay between electronic and vibrational properties. In this paper, we review the properties of double wall carbon nanotubes (DWCNTs). In particular, it is shown that SWCNT encapsulating C$_{60}$, so-called peapods, are transformed into DWCNTs when subject to a high temperature treatment. The inner tubes are grown in a catalyst free environment and do not suffer from impurities or defects that are usually encountered for as-grown SWCNTs or DWCNTs. As a consequence, the inner tubes are grown…
The synthesis of double-wall carbon nanotubes (DWCNTs) with highly unperturbed inner shells is reported using the catalytic vapor deposition method. Temperature dependent and high resolution Raman measurements show an enhanced phonon life-time of the inner tubes with respect to the outer ones and similar diameter SWCNTs. This proves that the inner tubes are unperturbed similar to the inner tubes in peapod-grown DWCNTs. The presence of the outer tube is argued to protect the inner tube from interaction with impurities and also to stabilize the growth of defect free inner tubes. The current mate…
We have discovered that the influence of the surrounding nanotubes in a bundle is similar to that of a liquid having surface tension equal to the surface energy of the nanotubes. This surprising behaviour is confirmed by the calculation of the self-collapse diameters of nanotubes in a bundle. Other systems, such as peapods, fullerites, are similarly treated, including the effect of the presence of a solvent. Finally, we have evaluated the strength and toughness of the nanotube bundle, with or without collapsed nanotubes, assuming a sliding failure.
We provide a simple scheme for predicting the electronic structure of van-der-Waals bound systems, based on the mere knowledge of the electronic structure of the subunits. We demonstrate this with the example of nano-peapods, consisting of polythiophene encapsulated in single-wall carbon nanotubes. Using density functional theory we disentangle the contributions to the level alignment. The main contribution is shown to be given by the ionization potential of the polymer inside the host, which, in turn is determined by the curvature of the tube. Only a small correction arises from charge redist…
Double-walled carbon nanotubes (DWCNTs) combined the advantages of multi-walled (MW-) and single-walled (SW-) CNTs can be obtained by transforming the precursors (e.g. fullerene, ferrocene) into thin inner CNTs inside SWCNTs as templates. However, this method is limited since the DWCNT yield is strongly influenced by the filling efficiency (depending on the type of the filled molecules), opening and cutting the SWCNTs, and the diameter of the host SWCNTs. Therefore, it cannot be applied to all types of SWCNT templates. Here we show a universal route to synthesize ultra-thin DWCNTs via making S…
The random phase approximation (RPA) theory is used to derive the Luttinger parameter g for metallic carbon nanotubes. The results are consistent with the Tomonaga-Luttinger models. All metallic carbon nanotubes, regardless if they are armchair tubes, zigzag tubes, or chiral tubes, should have the same Luttinger parameter g. However, a (10,10) carbon peapod should have a smaller g value than a (10,10) carbon nanotube. Changing the Fermi level by applying a gate voltage has only a second order effect on the g value. RPA theory is a valid approach to calculate plasmon energy in carbon nanotube s…
We use elastomeric polydimethylsiloxane substrates to strain single-walled carbon nanotubes and modulate their electronic properties, with the aim of developing flexible materials that can sense local strain. We demonstrate micron-scale nanotube devices that can be cycled repeatedly through strains as high as 20% while providing reproducible local strain transduction by via the device resistance. We also compress individual nanotubes, and find they undergo an undulatory distortion with a characteristic spatial period of 100-200 nm. The observed period can be understood by the mechanical proper…
The stabilization of carbon nanotubes via the filling with inner tubes is demonstrated by probing the optical transitions in double-walled carbon nanotube bundles under hydrostatic pressure with optical spectroscopy. Double-walled carbon nanotube films were prepared from fullerene peapods and characterized by HRTEM and optical spectroscopy. In comparison to single-walled carbon nanotubes, the pressure-induced redshifts of the optical transitions in the outer tubes are significantly smaller below $\sim$10 GPa, demonstrating the enhanced mechanical stability due to the inner tube already at low …
We present many-body \textit{ab initio} calculations of the electronic and optical properties of semiconducting zigzag carbon nanotubes under uniaxial strain. The GW approach is utilized to obtain the quasiparticle bandgaps and is combined with the Bethe-Salpeter equation to obtain the optical absorption spectrum. We find that the dependence of the electronic bandgaps on strain is more complex than previously predicted based on tight-binding models or density-functional theory. In addition, we show that the exciton energy and exciton binding energy depend significantly on strain, with variatio…
The Order (N) Tight Binding Molecular Dynamics (TBMD) algorithms applied to simulate the tensile elongations of short (2-2.5 nm) armchair and zigzag Single Walled Carbon Nanotubes (SWCNTs) without bond breakings or defect formation. Simulations are repeated at high temperatures. We fix the lower limit of breaking strains to short SWCNTs without bond breaking or 5-7 defects formation. At room temperature, the simulated (4,4) SWCNT is able to carry the strain up to 130% of the relaxed tube length without bond breaking or 5-7 defects formation. This value is 127% for (11,0) SWCNT, 125% for (17,0)…
Using molecular dynamics (MD) simulations, we explore the structural stability and mechanical integrity of phosphorene nanotubes (PNTs), where the intrinsic strain in the tubular PNT structure plays an important role. It is proposed that the atomic structure of larger-diameter armchair PNTs (armPNTs) can remain stable at higher temperature, but the high intrinsic strain in the hoop direction renders zigzag PNTs (zigPNTs) less favorable. The mechanical properties of PNTs, including the Young's modulus and fracture strength, are sensitive to the diameter, showing a size dependence. A simple mode…
The effects of size, strain, and vacancies on thermal properties of armchair black phosphorus nanotubes are investigated based on qualitative analysis from molecular dynamics simulations. It is found that the thermal conductivity has a remarkable size effect because of the restricted paths for phonon transport, strongly depending on the diameter and length of nanotube. Owing to the intensified low-frequency phonons, axial tensile strain can facilitate thermal transport. On the contrary, compressive strain weakens thermal transport due to the enhanced phonon scattering around the buckling of na…
Energetically the single sheet of graphite (graphene) is more stable than the nanotube. The energy difference between the two systems can be directly related to the strain energy involved in rolling up the graphene sheet to form the nanotube. We have carried out first principle electronic structure calculations and evaluated the strain energy as a function of the nanotube radius. The dependence of the strain energy on the diameter of the nanotube has been found by several groups to be welldescribed by a continuum elasticity model. We attempt to examine why this is the case and show where atomi…
We propose to use the damping signal of an oscillating cantilever in dynamic atomic force microscopy as a noninvasive tool to study the vibrational structure of the substrate. We present atomically resolved maps of damping in carbon nanotube peapods, capable of identifying the location and packing of enclosed Dy@C82 molecules as well as local excitations of vibrational modes inside nanotubes of different diameter. We elucidate the physical origin of damping in a microscopic model and provide quantitative interpretation of the observations by calculating the vibrational spectrum and damping of …
Fullerence encapsulation has been proven to be a powerful approach to enhance mechanical and electronic properties of the single-walled carbon nanotubes (SWCNTs). However, some discrepancies emerge in recent studies of the fullerence encapsulation effect on the thermal conductivity of SWCNTs. More specifically, most previous theoretical works predicted slightly enhancement of the thermal conductivity, but the recent experiment by Kodama et al. (Nat. Mat. 16, 892 (2017)) observed clear reduction of the thermal conductivity in SWCNTs by fullerence encapsulation. We perform molecular dynamics sim…
The transition-metal dichalcogenides (TMD) MoS2 and WS2 show remarkable electromechanical properties. Strain modifies the direct band gap into an indirect one, and substantial strain even induces an semiconductor-metal transition. Providing strain through mechanical contacts is difficult for TMD monolayers, but state-of-the-art for TMD nanotubes. We show using density-functional theory that similar electromechanical properties as in monolayer and bulk TMDs are found for large diameter TMD single- (SWNT) and multi-walled nanotubes (MWNTs). The semiconductor-metal transition occurs at elongation…
Strain dependence of electronic structures and work functions of both pristine and potassium doped (5,5) (armchair) and (9,0) (zigzag) carbon nanotubes (CNTs) has been thoroughly studied using first-principles calculations based on density functional theory (DFT). We found that for pristine cases, the uniaxial strain has strong effects on work functions of CNTs, and the responses of work functions of CNT (5,5) and (9,0) to the strain are distinctly different. When the strain changes from -10% to +10%, the work function of the CNT (5,5) increases monotonically from 3.95 eV to 4.57 eV, and the w…
Analytic expressions for strains in carbon nanotubes of all chiralities in lateral and axial directions have been obtained. These expressions have been related to bond angle and bond length flexibilities. This finally results in obtaining very generalized results for Poisson ratio of all chirality and all diameter carbon nanotubes. It turns out that the Poisson ratio is always independent of carbon nanotube diameter, but depends on the their chirality. On the assumption of fixed bond lengths, (only flexible bond angle), the Poisson ratio of all chirality tubes is obtained to be 1.When realisti…
We present a systematic analysis of the effect of radial deformation on the atomic and electronic structure of zigzag and armchair single wall carbon nanotubes using the first principle plane wave method. The nanotubes were deformed by applying a radial strain, which distorts the circular cross section to an elliptical one. The atomic structure of the nanotubes under this strain are fully optimized, and the electronic structure is calculated self-consistently to determine the response of individual bands to the radial deformation. The band gap of the insulating tube is closed and eventually an…
The allotropes of a new layered material, phosphorus carbide (PC), have been predicted recently and a few of these predicted structures have already been successfully fabricated. Herein, by using first-principles calculations we investigated the effects of rippling a PC monolayer, one of the most stable modifications of layered PC, under large compressive strains. Similar to phosphorene, layered PC was found to have the extraordinary ability to bend and form ripples with large curvatures under a sufficiently large strain applied along its armchair direction. The band gap size, workfunction, an…
The photocurrent properties of freely suspended single-walled carbon nanotubes (CNTs) are investigated as a function of uniaxial strain. We observe that at low strain, the photocurrent signal of the CNTs increases for increasing strain, while for large strain, the signal decreases, respectively. We interpret the non-monotonous behavior by a superposition of the influence of the uniaxial strain on the resistivity of the CNTs and the effects caused by Schottky contacts between the CNTs and the metal contacts.
We calculate the change in the correlation gap of armchair carbon nanotubes with uniaxial elastic strain. We predict that such a stretching will enlarge the correlation gap for all carbon nanotubes by a change that could be as large as several meV per percent of applied strain, in contrast with pure band structure calculations where no change for armchair carbon nanotubes is predicted. The correlation effects are considered within a self-consistent Hartree-Fock approximation to the Hubbard model with on-site repulsion only.
We report the results of \textit{ab initio} simulations of the electronic properties of a chain of C$_{60}$ molecules encapsulated in a boron nitride nanotube - so called BN-nanopeapod. It is demonstrated that this structure can be effectively doped by depositing potassium atoms on the external wall of the BN-nanotube. The resulting material becomes a true metallic one-dimensional crystal, where the conduction states are formed solely by the fullerene chain. At the doping rate of one K atom per C$_{60}$ molecule, the system shows the density of states at the Fermi level considerably higher tha…
An ab initio calculations have been carried out for examining the curvature effect of small diameter hexagonal boron nanotubes. The considered conformations of boron nanotubes are namely armchair (3,3), zigzag (5,0) and chiral (4,2), and consist of 12, 20, and 56 atoms, respectively. The strain energy is evaluated in order to examine the curvature effect. It is found that the strain energy of hexagonal BNT strongly depends upon the radius, whereas the strain energy of triangular BNTs depends on both radius and chirality.
The phonon and electron transport in single-walled carbon nanotubes (SWCNT) are investigated using the nonequilibrium Green's function approach. In zigzag SWCNT ($n$, 0) with $mod(n,3)\not=0$, the thermal conductance is mainly attributed to the phonon transport, while the electron only has few percentage contribution. The maximum value of the figure of merit ($ZT$) is about 0.2 in this type of SWCNT. The $ZT$ is considerably larger in narrower SWCNT because of enhanced Seebeck coefficient. $ZT$ is smaller in the armchair SWCNT, where Seebeck coefficient is small due to zero band gap. It is fou…
High strain rate experiments performed on multi-walled carbon nanotubes and polycarbonate composites (MWCNT-PC) have exhibited enhanced impact resistance under a dynamic strain rate of nearly 2500/s with composition of only 0.5 to 2.0 percent of Multi walled carbon nanotubes(MWCNTs) in pure polycarbonate(PC). Similarly, hardness and elastic modulus under static loads resulted in significant increase depending upon the composition of MWCNTs in PC.The present work aims to analyze these results by correlating the data to fit expressions in generalizing the behavior of MWCNTs composition for MWCNT…
We study the electromechanical response of Janus transition metal dichalcogenide (TMD) nanotubes from first principles. In particular, considering both armchair and zigzag variants of twenty-seven select Janus TMD nanotubes, we determine the change in bandgap and charge carriers' effective mass upon axial and torsional deformations using density functional theory (DFT). We observe that metallic nanotubes remain unaffected, whereas the bandgap in semiconducting nanotubes decreases linearly and quadratically with axial and shear strains, respectively, leading to semiconductor--metal transitions.…
We show that the band structure of a carbon nanotube (NT) can be dramatically altered by mechanical strain. We employ an atomic force microscope tip to simultaneously vary the NT strain and to electrostatically gate the tube. We show that strain can open a bandgap in a metallic NT and modify the bandgap in a semiconducting NT. Theoretical work predicts that bandgap changes can range between +100meV and -100meV per 1% stretch, depending on NT chirality, and our measurements are consistent with this predicted range.
The geometrical and electronic structures of the 4 Å diameter perfect and deformed (5, 3) single-walled gold nanotube (SWGT) have been studied based upon the density-functional theory in the local-density approximation (LDA). The calculated relaxed geometries show clearly significant deviations from those of the ideally rolled triangular gold sheet. It is found that the different strains have different effects on the electronic structures and density of states of the SWGTs. And the small shear strain can reduce the binding energy per gold atom of the deformed SWGT, which is consistent with the…
This paper examines the effect of temperature on the structural stability and mechanical properties of 20 layered (10,10) single walled carbon nanotubes (SWCNTs) under tensile loading using an O(N) tight binding molecular dynamics (TBMD) simulation method. We observed that (10,10) tube can sustain its structural stability for the strain values of 0.23 in elongation and 0.06 in compression at 300K. Bond breaking strain value decreases with increasing temperature under streching but not under compression. The elastic limit, Young's modulus, tensile strength and Poisson ratio are calculated as 0.…
We report on the characterization of torsional oscillators which use multi-walled carbon nanotubes as the spring elements. Through atomic-force-microscope force-distance measurements we are able to apply torsional strains to the nanotubes and measure their torsional spring constants and effective shear moduli. We find that the effective shear moduli cover a broad range, with the largest values near the theoretically predicted value. The data also suggest that the nanotubes are stiffened by repeated flexing.
We study the effect of torsional deformations on the electronic properties of single-walled transition metal dichalcogenide (TMD) nanotubes. In particular, considering forty-five select armchair and zigzag TMD nanotubes, we perform symmetry-adapted Kohn-Sham density functional theory calculations to determine the variation in bandgap and effective mass of charge carriers with twist. We find that metallic nanotubes remain so even after deformation, whereas semiconducting nanotubes experience a decrease in bandgap with twist -- originally direct bandgaps become indirect -- resulting in semicondu…
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 mechanical properties have helped identify them as viable building blocks for more complex nanosystems and as stand-alone structures for a variety of different applications. In the as-grown state, their mechanical performance is limited by the weak adhesion between the tubes, controlled by the van der Waals forces, and the substrate allowing the forests to …
The reinforcement efficiency of carbon nanotubes (CNTs) in epoxy matrix was investigated in the elastic regime. Cyclic uniaxial tensile tests were performed at constant strain amplitude and increasing maximum strain. Post-curing of the epoxy and its composite at a temperature close to the glass transition temperature allowed us to explore the effect of aging on the reinforcement efficiency of CNT. It is found that the reinforcement efficiency is compatible with a mean field mixture rule of stress reinforcement by random inclusions. It also diminishes when the maximum strain increased and this …
Present paper is a review of results, obtained in the framework of semiclassical approach in nanophysics. Semiclassical description, based on Electrostatics and Thomas-Fermi model was applied to calculate dimensions of the electronic shell of a fullerene molecule and a carbon nanotube. This simplified approach yields surprisingly accurate results in some cases. Semiclassical approach provides rather good description of the dimensions of the electronic shell of a fullerene molecule. Two types of dipole oscillations in a fullerene molecule were considered and their frequencies were calculated. S…
Carbon nanotubes (CNT) have been recently proposed as stabilizers against grain growth that can happen even at low temperature inputs in nano-crystalline and ultrafine-grained materials obtained by severe plastic deformation. In this study, we analyzed the evolution of the structural defects on the nanotubes in CNT-reinforced nickel matrix composites with different reinforcement weight fractions. The composites were processed by high pressure torsion, and we used Raman spectroscopy as the main characterization technique. The results indicate that for CNT subjected to highly energetic processin…
Brittle fracture is one of the important failure modes of Single-Walled Carbon Nanotube (SWNT) due to mechanical loading. In this paper, the fracture resistance of zigzag SWNTs with preexisting defects is calculated using fracture mechanics concepts based on atomistic simulations. The problem of unstable crack growth at finite temperature, presumably caused by lattice trapping effect, is circumvented by computing the strain energy release rate through a series of displacement-controlled tensile loading of SWNTs (applied through moving the outermost layer of atoms at one end at constant strain …
We present a paradigm in constructing very stable, faceted nanotube and fullerene structures by laterally joining nanoribbons or patches of different planar phosphorene phases. Our ab initio density functional calculations indicate that these phases may form very stable, non-planar joints. Unlike fullerenes and nanotubes obtained by deforming a single-phase planar monolayer at substantial energy penalty, we find faceted fullerenes and nanotubes to be nearly as stable as the planar single-phase monolayers. The resulting rich variety of polymorphs allows to tune the electronic properties of phos…
While CNTs are found to have ultra high stiffness and strength, an enormous scatter is also observed in available laboratory results. This paper studies the effects of randomly distributed Stone Wales (SW or 5 7 7 5) defects on the mechanical properties of single walled nanotubes (SWNTs) using the technique of atomistic simulation (AS). A Matern hard core random field applied on a finite cylindrical surface is used to describe the spatial distribution of the Stone Wales defects. We simulate a set of displacement controlled tensile loading up to fracture of SWNTs with (6,6) armchair and (10, 0)…
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. It is found that both the frequencies and the intensities of the low-frequency Raman active modes almost do not change in the deformed nanotubes, while their high-frequency part shifts obviously. Especially, the high-frequency part shifts linearly with the uniaxial tensile strain, and two kinds of different shift slopes are found for any kind of SWCNTs. More…
The nonlinear mechanical response of carbon nanotubes, referred to as their "buckling" behavior, is a major topic in the nanotube research community. Buckling means a deformation process in which a large strain beyond a threshold causes an abrupt change in the strain energy vs. deformation profile. Thus far, much effort has been devoted to analysis of the buckling of nanotubes under various loading conditions: compression, bending, torsion, and their certain combinations. Such extensive studies have been motivated by (i) the structural resilience of nanotubes against buckling and (ii) the subs…
The influence of carbon multi-walled nanotubes (MWCNTs) and halloysite nanotubes (HNTs) on the physical, thermal, mechanical, and electrical properties of EVA (ethylene vinyl acetate) copolymer was investigated. EVA-based nanocomposites containing MWCNTs or HNTs, as well as hybrid nanocomposites containing both nanofillers were prepared by melt blending. Scanning electron microcopy (SEM) images revealed the presence of good dispersion of both kinds of nanotubes throughout the EVA matrix. The incorporation of nanotubes into the EVA copolymer matrix did not significantly affect the crystallizati…
Structural identification of double-walled carbon nanotubes (DWNT) is presented through a robust procedure based on the latest generation of transmission electron microscope, making possible a statistical analysis based on numerous nano-objects. This approach reveals that inner and outer tubes of DWNTs are not randomly oriented, suggesting the existence of a mechanical coupling between the two concentric walls. With the support of atomic scale modelisations, we attribute it to the presence of incommensurate domains whose structures depend on the diameters and helicities of both tubes, and wher…
Nickel carbon nanotube composites with varying amounts of carbon nanotubes are deformed by high pressure torsion at different deformation temperatures to high strains, where no further refinement of the Nickel matrix microstructure is observed. Mean Nickel grain sizes increase with increasing HPT deformation temperature, while the size of the carbon nanotube agglomerates is significantly reduced. Additionally, the distribution of the agglomerates in the metal matrix becomes more homogenous. To investigate the mechanical performance of the HPT deformed composites, uniaxial tensile and compressi…
Structural properties of Mild Steel have been modified by embedding Carbon Nanotubes in its matrix. The embedment was done by forming a composite at the surface of MS with the help of a thermionic electron beam source at an acceleration potential of 5 kV and beam current of 45 mA. Structural analysis was carried out by X-Ray Diffraction(XRD). Stress and strain were reduced about three times while the crystalline size was reduced to 22% after embedment of Carbon Nanotubes. Surface morphology was observed by Scanning Electron Microscope (SEM) and composition was examined by Energy Dispersive X-R…
The capabilities of the mechanical resonator-based nanosensors in detecting ultra-small mass or force shifts have driven a continuing exploration of the palette of nanomaterials for such application purpose. Based on large-scale molecular dynamics simulations, we have assessed the applicability of a new class of carbon nanomaterials for the nanoresonator usage, i.e., the single wall carbon nanotube (SWNT) network. It is found that the SWNT networks inherit the excellent mechanical properties from the constituent SWNTs, possessing a high natural frequency. However, although a high quality facto…
We perform ab initio calculations of charged graphene and single-wall carbon nanotubes (CNTs). A wealth of electromechanical behaviors is obtained: (1) Both nanotubes and graphene expand upon electron injection. (2) Upon hole injection, metallic nanotubes and graphene display a non-monotonic behavior: Upon increasing hole densities, the lattice constant initially contracts, reaches a minimum, and then starts to expand. The hole densities at minimum lattice constants are 0.3 |e|/atom for graphene and between 0.1 and 0.3 |e|/atom for the metallic nanotubes studied. (3)Semiconducting CNTs with sm…
A simple macroscopic continuum elasticity theory (CET) is used to calculate the structure relaxation of single-wall carbon nanotube (SWNT), an analytic formula is obtained. We also expand an atomic scale three-parameter empirical model [ T. Lenosky {\emph et al.} Nature 355, 333(1992)] in order to correctly describe the bond-length change effects. The structure relaxation of SWNT expected by the model is good in agreement with our CET results, and very well consistent with the previous calculation from a first principles local density function approximation. Using the expanded Lenosky model, w…
Recent molecular dynamic simulations have found chiral single wall carbon nanotubes (SWNTs) twist during stretching, which is similar to the motion of a screw. Obviously this phenomenon, as a type of curvature-chirality effect, can not be explained by usual isotropic elastic theory of SWNT. More interestingly, with larger axial strains (before buckling), the axial strain induced torsion (a-SIT) shows asymmetric behaviors for axial tensile and compressing strains, which suggests anharmonic elasticity of SWNTs plays an important role in real a-SIT responses. In order to study the a-SIT of chiral…
