Molecular dynamics investigation of plastic deformation mechanism in bulk nanotwinned copper with embedded cracks

The plastic deformation of bulk nanotwinned copper with embedded cracks under tension has been explored by using molecular dynamics simulations. Simulation results show that the cracks mainly act as dislocation sources during the plastic deformation and occasionally as sinks at later stage. The dislocation pile-up, accumulation and transformation at twin boundaries (TBs) control the plastic hardening and softening deformations. The TB dislocation pile-up zone is estimated to be 5.6–8 nm, which agrees well with previous experimental and simulation results. Furthermore, it is found that the flow stress vs. dislocation density at the hardening stage follows the Taylor-type relationship.     

Dislocation nucleation from symmetric tilt grain boundaries in body-centered cubic vanadium

We perform molecular dynamics (MD) simulations with two interatomic potentials to study dislocation nucleation from six symmetric tilt grain boundaries (GB) using bicrystal models in body-centered cubic vanadium. The influences of the misorientation angle are explored in the context of activated slip systems, critical resolved shear stress (CRSS), and GB energy. It is found that for four GBs, the activated slip systems are not those with the highest Schmid factor, i.e., the Schmid law breaks down. For all misorientation angles, the bicrystal is associated with a lower CRSS than their single crystalline counterparts. Moreover, the GB energy decreases in compressive loading at the yield point with respect to the undeformed configuration, in contrast to tensile loading.     

Twin boundary and grain boundary effects on cyclic responses of tensile pre-deformed highly oriented nanotwinned Cu: Molecular dynamics simulation

Molecular dynamics method is performed for analyzing the relationship of the twin boundary and grain boundary on the cyclic response of nanotwinned Cu. Results show that the strength difference among the grain boundary, the twin boundary and the variation of dislocation density are nearly 2-2.5 times. We predict twin boundary is only a factor that affects the stable response, however, the dislocation form and the time to reach stability is caused by the grain boundary. Furthermore, the phenomenon of cyclic hardening is found in all the nanotwinned Cu samples.     

Effect of twin boundary spacing on deformation behavior of nanotwinned magnesium

The effect of twin spacing and temperature on the deformation behavior of nanotwinned magnesium is investigated using molecular dynamics simulation. The results indicate that there is a pronounced shift in the mechanical behavior of nanotwinned magnesium when twin spacing is smaller than 2.9 nm, and that the yield strength decreases with increasing temperature. The results show that at relatively high temperatures, a strength softening can be observed when twin spacing is larger than 7.8 nm. This study demonstrates that the yield strength is associated with the dislocation storage ability of nanotwinned magnesium and the repulsive force between twin boundaries and dislocations.     

Simulation of mechanical properties of carbon nanotubes with superlattice structure

The effect of radius and layer thickness on the mechanical properties of carbon nanotubes with ‘zigzag-armchair-zigzag’ superlattice structure (CNTSS) is investigated using molecular dynamics simulation method. The interactions between carbon atoms are modeled using the second-generation reactive empirical bond-order Brenner potential coupled with the Lennard-Jones potential. The results indicate that the Young's modulus of CNTSS shows a significant dependence on its radius and layer thickness. In contrast, the critical stress is insensitive to the layer thickness and radius of CNTSS. And the critical stress of CNTSS is close to that of its thicker carbon nanotubes segment. In addition, the damage modes of CNTSS depend on the connecting region due to the presence of 5–7 defects and the energy early concentrating in the junctions. The effects of the number of junctions on the mechanical properties of CNTSS are also discussed. The results indicate that the joints made in this way still have relatively high mechanical properties corresponding to that of the ideal single-walled carbon nanotube.     

Torsional buckling behavior of boron-nitride nanotubes using molecular dynamics simulations

Based on molecular dynamics simulations, the mechanical properties and buckling behavior of boron-nitride nanotubes under the action of torsional load are investigated. According to the results, the torsional properties of a boron-nitride nanotube are higher than those of its carbon counterpart. The effect of geometrical parameters on these parameters is also investigated. It is observed that by increasing the radius of nanotubes of the same length, unlike the critical shear strain, the critical torque considerably increases. The effect of chirality is also found to be negligible in the cases of critical shear strain and buckling mode, unlike the critical torque.     

Effect of temperature on deformation of carbon nanotube under compression

The mechanical behaviour of carbon nanotubes is one of the basic research fields on the nanotube composites and nano machinery. Molecular dynamics is an effective way for investigating the behaviour of nano structure. The compression deformation of carbon nanotubes (CNTs) under different temperature is simulated, by using the Tersoff－Brenner potential to describe the interactions in CNTs. The results show that thermal fluctuations may induce the strained CNT to overcome the local energy barrier and develop the plastic deformation.     

径向压缩碳纳米管的电子输运性质

研究径向压缩形变对碳纳米管电子输运性质的影响对搭建微纳碳基电子器件具有重要意义.本文利用分子动力学模拟方法研究了碳纳米管与金属界面接触构型,得出碳纳米管径向压缩形变的规律.模拟结果表明:碳纳米管在水平接触金属表面后,其稳定状态下的径向压缩形变大小会受接触长度、管径大小、金属种类和片层数量的影响.基于紧束缚密度泛函理论和...     

Transition of deformation mechanisms in nanotwinned single crystalline SiC

ABSTRACT

The ability to experimentally synthesise ceramic materials to incorporate nanotwinned microstructures can drastically affect the underlying deformation mechanisms and mechanics through the complex interaction between stress state, crystallographic orientation, and twin orientation. In this study, molecular dynamics simulations are used to examine the transition in deformation mechanisms and mechanical responses of nanotwinned zinc-blende SiC ceramics subjected to different stress states (uniaxial compressive, uniaxial tensile, and shear deformation) by employing various twin spacings and loading/crystallographic orientations in nanotwinned structures, as compared to their single crystal counterparts. The simulation results show that different combinations of stress states and crystal/twin orientation, and twin spacing trigger different deformation mechanisms: (i) shear localised deformation and shear-induced fracture, preceded by point defect formation and dislocation slip, in the vicinity of the twin lamellae, shear band formation, and dislocation (emission) avalanche; (ii) cleavage and fracture without dislocation plasticity, weakening the nanotwinned ceramics compared to their twin-free counterpart; (iii) severe localised deformation, generating a unique zigzag microstructure between twins without any structural phase transformations or amorphisation, and (iv) atomic disordering localised in the vicinity of coherent twin boundaries, triggering dislocation nucleation and low shearability compared to twin-free systems.     

Atomistic origin of radial corrugation in a few-walled carbon nanotubes: A molecular dynamics study

We perform molecular dynamics simulations of a few-walled (with 3–4 walls) carbon nanotubes using empirical interatomic potential. We demonstrate that the radial corrugation occurs in such thin nanotubes under hydrostatic pressure, which is apparently similar to the corrugation in thicker (e.g., several tens-walled) nanotubes that had been predicted using continuum mechanics approximation. The mechanism underlying the corrugation of a few-walled nanotubes, however, is found to be much distinct from thick nanotubes; i.e., the sp³ bonds between adjacent concentric walls and registry of atom arrangement take important roles in the formation and stabilization of corrugation modes in a few-walled nanotubes.     

Molecular dynamics study of the torsional vibration characteristics of boron-nitride nanotubes

In recent years, synthesizing inorganic nanostructures such as boron nitride nanotubes (BNNTs) has led to extensive studies on their exceptional properties. In this study, the torsional vibration behavior of boron-nitride nanotubes (BNNTs) is explored on the basis of molecular dynamics (MD) simulation. The results show that the torsional frequency is sensitive to geometrical parameters such as length and boundary conditions. The axial vibration is found to be induced by torsional vibration of nanotubes which can cause instability in the nanostructure. It is also observed that the torsional frequency of BNNTs is higher than that of their carbon counterpart. Moreover, the shear modulus is predicted by incorporating MD simulation numerical results into torsional vibration frequency obtained through continuum-based model of tubes. Finally, it is seen that the torsional frequency of double-walled boron-nitride nanotubes (DWBNNTs) is between the frequencies of their constituent inner and outer tubes.     

Molecular dynamics simulation on mechanicalproperty of carbon nanotube torsional deformation

In this paper torsional deformation of the carbon nanotubes is simulated by molecular dynamics method. The Brenner potential is used to set up thesimulation system. Simulation results show that the carbon nanotubes can bear larger torsional deformation, for the armchair type (10,10) single wall carbon nanotubes, with a yielding phenomenon taking place when the torsional angle is up to 63$^{\circ}$(1.1rad). The influence of carbon nanotube helicity in torsional deformation is very small. The shear modulus of single wall carbon nanotubes should be several hundred GPa, not 1\,GPa as others reports.     

Vibrations of single- and double-walled carbon nanotubes with layerwise boundary conditions: A molecular dynamics study

In the present work, the vibration characteristics of single- and double-walled carbon nanotubes under various layerwise boundary conditions at different lengths are investigated. This is accomplished by the use of molecular dynamics simulations based on the Tersoff-Brenner and Lennard-Jones potential energy functions. The effects of initial tensile and compressive strains on the resonant frequency of carbon nanotubes are also taken into consideration. From the results generated, it is observed that the natural frequency of carbon nanotubes is strongly dependent on their boundary conditions especially when tubes are shorter in length. The natural frequency and its dependence on tube end conditions reduce by increasing the tube length. The natural frequency of DWCNTs lies between those of the constituent inner and outer SWCNTs and is nearer to those of the outer one. It is further observed that the natural frequency is highly sensitive to tensile and compressive strains. The frequency shift occurring in the presence of small initial strains is positive for tensile strains and negative for compressive strains. The results obtained provide valuable information for calibrating the small scaling parameter of the nonlocal models for the vibration problem of carbon nanotubes.     

Thermal stability of nanotwinned and nanocrystalline microstructures produced by cryogenic shear deformation

Nanotwinned microstructures are of significant interest due to their high strength and enhanced thermal stability, attributed to the presence of a dense network of coherent twin interfaces. Propensity for twinning during deformation is known to increase at low temperature and/or high-strain-rate. In this study, we use high-strain-rate (~10^3?s^?1) shear deformation in cutting over a range of strains (γ ~1–5) and temperatures (cryogenic to ambient) to engineer a variety of microstructures in three face-centred cubic (FCC) metals – copper, brass and aluminium. The microstructures include nanocrystalline-equiaxed and densely (nano) twinned types of controllable domain size. The effects of low-temperature deformation and stacking fault energy on the resulting microstructure, hardening, stored energy and associated recrystallization kinetics are established. For copper, the nanotwinned microstructures are found to be thermally more stable and stronger than the equiaxed counterparts comprised of random high-angle grain boundaries. This enhanced effect of nanotwins on microstructure stability is, however, not observed in brass, while aluminium did not show any indications of twinning over the investigated range of deformation conditions.     

A hybrid continuum and molecular mechanics model for the axial buckling of chiral single-walled carbon nanotubes

The purpose of this study is to describe the axial buckling behavior of chiral single-walled carbon nanotubes (SWCNTs) using a combined continuum-atomistic approach. To this end, the nonlocal Flugge shell theory is implemented into which the nonlocal elasticity of Eringen incorporated. Molecular mechanics is used in conjunction with density functional theory (DFT) to precisely extract the effective in-plane and bending stiffnesses and Poisson's ratio used in the developed nonlocal Flugge shell model. The Rayleigh-Ritz procedure is employed to analytically solve the problem in the context of calculus of variation. The results generated from the present hybrid model are compared with those from molecular dynamics simulations as a benchmark of good accuracy and excellent agreement is achieved. The influences of small scale factor, commonly used boundary conditions and chirality on the critical buckling load are fully explored. It is indicated that the importance of the small length scale is affected by the type of boundary conditions considered.     

Strengthening and softening in gradient nanotwinned FCC metallic multilayers

Plastic-deformation behaviors of gradient nanotwinned (GNT) metallic multilayers are investigated in nanoscale via molecular dynamics simulation. The evolution law of deformation behaviors of GNT metallic multilayers with different stacking fault energies (SFEs) during nanoindentation is revealed. The deformation behavior transforms from the dislocation dynamics to the twinning/detwinning in the GNT Ag, Cu, to Al with SFE increasing. In addition, it is found that the GNT Ag and GNT Cu strengthen in the case of a larger twin gradient based on more significant twin boundary (TB) strengthening and dislocation strengthening, while the GNT Al softens due to more TB migration and dislocation nucleation from TB at a larger twin gradient. The softening mechanism is further analyzed theoretically. These results not only provide an atomic insight into the plastic-deformation behaviors of certain GNT metallic multilayers with different SFEs, but also give a guideline to design the GNT metallic multilayers with required mechanical properties.     

Asymmetry of the water flux induced by the deformation of a nanotube

The behavior of nano-confined water is expected to be fundamentally different from the behavior of bulk water.At the nanoscale,it is still unclear whether water flows more easily along the convergent direction or the divergent one,and whether a hourglass shape is more convenient than a funnel shape for water molecules to pass through a nanotube.Here,we present an approach to explore these questions by changing the deformation position of a carbon nanotube.The results of our molecular dynamics simulation indicate that the water flux through the nanotube changes significantly when the deformation position moves away from the middle region of the tube.Different from the macroscopic level,we find water flux asymmetry(water flows more easily along the convergent direction than along the divergent one),which plays a key role in a nano water pump driven by a ratchet-like mechanism.We explore the mechanism and calculate the water flux by means of the Fokker-Planck equation and find that our theoretical results are well consistent with the simulation results.Furthermore,the simulation results demonstrate that the effect of deformation location on the water flux will be reduced when the diameter of the nanochannel increases.These findings are helpful for devising water transporters or filters based on carbon nanotubes and understanding the molecular mechanism of biological channels.     

体心立方金属W薄膜晶体取向的膜厚尺寸效应及其表面映射

体心立方W膜(110)织构系数T₁₁₀的变化存在非单调的厚度尺寸效应，这依赖于薄膜中晶粒形核和长大时表面能和应变能的相互作用，薄膜表面结构演变反映了两者的竞争过程.应用小波变换结合分形几何描述薄膜表面结构各向异性行为，用此法构建了薄膜织构系数T₁₁₀与表面结构各向异性的关系，表明薄膜晶体取向存在表面映射. 关键词： 金属薄膜 晶体取向 膜厚 表面形貌     

Rayleigh-Ritz axial buckling analysis of single-walled carbon nanotubes with different boundary conditions

Eringen's nonlocality is incorporated into the shell theory to include the small-scale effects on the axial buckling of single-walled carbon nanotubes (SWCNTs) with arbitrary boundary conditions. To this end, the Rayleigh-Ritz solution technique is implemented in conjunction with the set of beam functions as modal displacement functions. Then, molecular dynamics simulations are employed to obtain the critical buckling loads of armchair and zigzag SWCNTs, the results of which are matched with those of nonlocal shell model to extract the appropriate values of nonlocal parameter. It is found that in contrast to the chirality, boundary conditions have a considerable influence on the proper values of nonlocal parameter.     

Thermal conductivity and diffusion behaviour of lauric acid confined in carbon nanotubes as heat storage materials

The thermal conductivity and diffusion behaviour of lauric acid (LA) confined in single-walled carbon nanotube (CNT) with the filling ratio of 80% are investigated by molecular dynamics (MD) simulations. It is found that the concentric multilayer LA tubes are clearly observed under the interaction of CNT and LA and the hydrogen bonds (HB) among LA molecules in a confined environment. Due to the phonon scattering in low-frequency and the high-thermal conductivity characteristics of CNT, the axial thermal conductivity of CNT/LA is 49–57% lower than that of empty CNT and 115–188 times higher than that of crystal LA at the temperature range of 280 and 360?K. The confined LA molecules move as a whole cluster due to the long-lasting HB action and travel much faster than the bulk.