碳纳米锥力学特性的分子动力学研究

结合原子间短程作用势(Brenner势)和长程作用势(Lennard-Jones势),利用分子动力学方法对各种锥角的碳纳米锥进行拉伸和压缩实验,获得其载荷-应变关系曲线、受拉/压载荷极限、应变极限和构形演变等力学特性,并与等量原子组成的碳纳米管进行比较研究.研究结果表明,等量碳原子组成的碳纳米锥的受拉/压载荷极限随着锥角的增大先是增大后减小,受拉/压应变极限则随着锥角的增大而增大.与碳纳米锥相比,等量碳原子组成的碳纳米管的受拉/压载荷极限和应变极限显得既不突出也不逊色.在受压构形演化方面,与碳纳米管丰富的径向屈曲/扭转/侧向屈曲组合形变不同,112.88°和83.62°锥角的碳纳米锥受压沿轴向完美内陷,而60.0°和38.94°锥角的碳纳米锥受压发生侧向屈曲.     

Characterization challenges for a cellulose nanocrystal reference material: dispersion and particle size distributions

Cellulose nanocrystals (CNCs) have high aspect ratios, polydisperse size distributions, and a strong propensity for aggregation, all of which make them a challenging material for detailed size and morphology characterization. A CNC reference material produced by sulfuric acid hydrolysis of softwood pulp was characterized using a combination of dynamic light scattering (DLS), atomic force microscopy (AFM), transmission electron microscopy, and X-ray diffraction. As a starting point, a dispersion protocol using ultrasonication was developed to provide CNC suspensions with reproducible size distributions as assessed by DLS. Tests of various methods for AFM sample preparation demonstrated that spin coating on a positively charged substrate maximizes the number of individual particles for size analysis, while minimizing the presence of agglomerates. The effects of sample-to-sample variability, analyst bias, and sonication on size distributions were assessed by AFM. The latter experiment indicated that dispersion of agglomerates by sonication did not significantly change the size distribution of individual CNCs in suspension. Comparison with TEM data demonstrated that the two microscopy methods provide similar results for CNC length (mean ~?80 nm); however, the particle width as measured by TEM is approximately twice that of the CNC height (mean 3.5 nm) measured by AFM. The individual crystallite size measured by X-ray diffraction is intermediate between the two values, although closer to the AFM height, possibly indicating that laterally agglomerated CNCs contribute to the TEM width. Overall, this study provides detailed information that can be used to assess the factors that must be considered in measuring CNC size distributions, information that will be useful for benchmarking the performance of different industrially sourced materials.     

Conical defects in growing sheets

A growing or shrinking disc will adopt a conical shape, its intrinsic geometry characterized by a surplus angle phi(e) at the apex. If growth is slow, the cone will find its equilibrium. Whereas this is trivial if phi(e)0. We construct these states in the regime where bending dominates and determine their energies and how stress is distributed in them. For each state a critical value of phi(e) is identified beyond which the cone touches itself. Before this occurs, all states are stable; the ground state has twofold symmetry.     

One-pot green fabrication and antibacterial activity of thermally stable corn-like CNC/Ag nanocomposites

Corn-like cellulose nanocrystals/silver (CNC/Ag) nanocomposites were prepared by formic acid/hydrochloric acid hydrolysis of commercial microcrystalline cellulose (MCC), and redox reaction with silver ammonia aqueous solution (Ag(NH₃)₂(OH)) in one-pot green synthesis, in which the preparation and modification of CNCs were performed simultaneously and the resultant modified CNCs could be as reducing, stabilizing and supporting agents for silver nanoparticles. The influences of the Ag⁺ ion concentrations on the morphology, microstructure, and properties of the CNC/Ag nanocomposites were investigated. It is found that corn-like CNC/Ag nanocomposites containing Ag nanoparticles with diameter of about 20–40 nm were obtained. Compared to the MCCs, high crystallinity of 88.5 % and the maximum degradation temperature (T _max) of 364.5 °C can be achieved. Moreover, the CNC/Ag nanocomposites showed strong antibacterial activity against both Gram-negative Escherichia coli and Gram-positive Staphylococcus aureus. Furthermore, such nanocomposites can act as bifunctional nanofillers to improve thermal stability, mechanical property, and antibacterial activity of commercial poly(3-hydroxybutyrate-co-3-hydroxyvalerate) and poly(lactic acid).     

偏斜椭圆激光驻波场作用下中性原子沉积纳米光栅结构特性分析

分析了椭圆激光驻波场的偏斜对中性原子运动过程和沉积过程的影响,对不同偏斜角度椭圆激光驻波场作用下中性铬原子沉积纳米光栅结构的特性进行了仿真研究,由仿真结果可以看出,随着偏斜椭圆形激光束偏斜角的增加,对应于不同y平面,激光驻波场汇聚中性原子所形成纳米光栅条纹的对比度不断减小、半高宽不断增大.当椭圆长短轴之比为2:1条件下,椭圆激光驻波场的偏斜角为0°时,纳米光栅的条纹半高宽为3.2 nm,条纹对比度为36:1,而当偏斜角为15°时,激光驻波场中心位置处的沉积条纹的半高宽为6.5 nm,条纹对比度为24:1,而当椭圆激光驻波场偏斜角度达到30°时,沉积条纹的单峰结构将会产生分裂,形成了双峰结构,且随着偏斜角的增加,沉积条纹的分裂越严重,纳米光栅的沉积质量越差.对于其他长短轴比例条件下的激光场亦可根据比例关系获得相应的纳米光栅沉积特性. 关键词： 原子光刻 偏斜椭圆激光驻波场 纳米光栅     

Density functional theory study of the electronic and field emission properties of nitrogen- and boron-doped carbon nanocones

Using first-principles density functional theory, we have investigated the electronic and field emission properties of carbon nanocones (CNCs) doped with N or B with 60° disclination. Our findings are that the emission properties for the doped CNCs depend on the doping species, position, and concentration. Compared to pristine CNC, N-doped CNCs exhibit better field emission properties, in which as the doping concentration increases from 1.25% to 2.5% the maximum emission current at applied electric field of 0.3 V/Å increases from 0.94 μA (one N atom is doped at the position adjacent to the pentagon) to 2.90 μA (two N atoms are doped at pentagon). As for pristine CNC the emission current is only 0.21 μA. However, B-doping has no significant influence on the emission properties of CNCs. Our findings suggest that N-doped CNCs can be used as a candidate for cold-emission electron sources.     

A universal route for the simultaneous extraction and functionalization of cellulose nanocrystals from industrial and agricultural celluloses

A simple route was designed to extract the cellulose nanocrystals (CNCs) with formate groups from industrial and agricultural celluloses like microcrystalline cellulose (MCC), viscose fiber, ginger fiber, and bamboo fiber. The effect of reaction time on the microstructure and properties of the CNCs was investigated in detail, while microstructure and properties of different CNCs were compared. The rod-like CNCs (MCC) with hundreds of nanometers in length and about 10 nm in width, nanofibrillated CNCs (ginger fiber bamboo fiber) with average width of 30 nm and the length of 1 μm, and spherical CNCs (viscose fiber) with the width of 56 nm were obtained by one-step HCOOH/HCl hydrolysis. The CNCs with improved thermal stability showed the maximum degradation temperature (T _max) of 368.9–388.2 °C due to the introduction of formate groups (reducibility) and the increased crystallinity. Such CNCs may be used as an effective template for the synthesis of nanohybrids or reinforcing material for high-performance nanocomposites.     

Central neurocytoma: typical magnetic resonance spectroscopy findings and atypical ventricular dissemination

PURPOSE: Central neurocytomas (CNCs) are rare neuronal tumors that have a favorable prognosis and lower rate of recurrence compared with other intraventricular neoplasms. Although it may be difficult to distinguish CNC on conventional neuroimaging, typical MR spectroscopy (MRS) features have been reported. We describe the MRI and MRS features of CNC. MATERIALS AND METHODS: Eight patients with CNC were reviewed. Three patients underwent presurgical in vivo single-voxel MRS at short echo time (TE, 35 ms) and multi-voxel MR spectroscopic imaging at long TE (144 ms). The surgically resected tumor specimen of one of these patients was also studied ex vivo using high-resolution magic angle spinning (HRMAS) nuclear magnetic resonance. RESULTS: All eight tumors were located in the lateral ventricles. In six patients, CNC extended into the third ventricle, and in two patients the tumor showed further contiguous intraventricular dissemination into the fourth ventricle. In all three patients who underwent MRS, a characteristic metabolite peak was detected at 3.55 parts per million (ppm) at both long and short TE. HRMAS confirmed the presence of elevated glycine (Gly) at 3.55 ppm, without increase in the concentration of myo-inositol found at the same chemical shift. Elevated choline (at 3.2 ppm) was also seen in all three patients. CONCLUSION: On MRS, CNCs have a typical appearance with a metabolite peak at 3.55 ppm due to increased Gly, and this feature may be helpful in presurgical diagnosis. Although they are rare benign intraventricular tumors, in atypical cases, CNCs can show extensive intraventricular dissemination into the fourth ventricle.     

Quartz as a pressure sensor in the infrared

The pressure dependence of the 795 cm^?1 mode of quartz has been measured in the infrared up to 20 GPa at 300 and 400 K. For the measurements, which are impossible with a laser light, on photo sensitive or biological samples, we propose to use the pressure dependence of this mode as a pressure gauge.     

A temperature and magnetic field dependence Mössbauer study of ɛ-Fe2O3

?-Fe₂O₃ was synthesized as nanoparticles by a pre-vacuum heat treatment of yttrium iron garnet (Y₃Fe₅O₁₂) in a silica matrix at 300°C followed by sintering in air at 1,000°C for up to 10 h. It displays complex magnetic properties that are characterized by two transitions, one at 480 K from a paramagnet (P) to canted antiferromagnet (CAF1) and the second at ca. 120 K from the canted antiferromagnet (CAF1) to another canted antiferromagnet (CAF2). CAF2 has a smaller resultant magnetic moment (i.e. smaller canting angle) than CAF1. Analysis of the zero-field Mössbauer spectra at different temperatures shows an associated discontinuity of the hyperfine field around 120 K. In an applied field, the different magnetic sublattices were identified and the directions of their moments were assigned. The moments of the two sublattices are antiparallel and collinear at 160 K but are at right angle to each other at 4.2 K.     

Development of portable laser machining system for laser writing applications

This study presents a portable laser machining system that consists of a fiber-optic diode laser source with a wavelength of 808 nm, optic/opto-mechanical components, a laser scanning module, and a laser energy control module. The laser beam quality was measured at different operation frequencies during system evaluation. The experimental results of beam profile evaluation indicate that the enlarged collimated beam was the TEM₀₀ mode with a roundness of approximately of 96%. The output laser power level increased as the pulse frequency increased during laser power evaluation. To control the rotating angle of the galvanometric scanning system, the deflective angle was adjusted using a 0.192 voltage to obtain a deflective value of 1mm and the maximum scan field of 100 × 100mm². The laser source operated at different frequencies, with pulse widths ranging from 530 to 48 μs. Finally, the proposed machine can also be used for black thick paper laser writing applications.     

Optimization of perpendicular magnetic anisotropy tips for high resolution magnetic force microscopy by micromagnetic simulations

Magnetic Force Microscopy (MFM) tip coated with perpendicular magnetic anisotropy film (PMA tip) is one of the choices for high resolution imaging at low scan height (SH), since it has negligible tip–sample interaction related to its stable magnetic state, sharp, and small tip stray field. In this work, detailed micromagnetic studies are carried out to understand the effect of geometrical and magnetic parameters including the cone angle θ of the PMA tip, intergrain exchange constant $A_{2}^{*}$ , saturation magnetization M _s and uniaxial crystalline anisotropy constant K ₁ of the tip coating on the MFM tip resolution. To evaluate the resolution performance of the optimized PMA tip, MFM images of high-density granular recording media and patterned media are simulated. We find that, for the PMA tip and its coating, a cone angle in a range of 36.9^° to 53.1^°, a saturation M _s of 700 emu/cm³, a large uniaxial crystalline anisotropy constant K ₁ (>4.9×10⁶ erg/cm³) and a high intergrain exchange constant $A_{2}^{*}$ of (0.3–1.0)×10^?6 erg/cm are optimized conditions for high resolution imaging. The optimized PMA tip has an excellent performance on imaging of high-density thin film media (bit size of 8×16 nm²) at low SH of 2–8 nm and bit pattern media with a pitch of 50 nm, edge-edge spacing of 5–15 nm at SH of 8–15 nm.     

XRD,XPS, SEM/EDX and broadband impedance spectroscopy study of pyrophosphate (LiFeP2O7 and Li0.9Fe0.9Ti0.1P2O7) ceramics

LiFeP₂O₇ and Li_0.9Fe_0.9Ti_0.1P₂O₇ were synthesised by solid-state reaction and ceramics were sintered. The structure of compounds was studied in the temperature range 300–700 K by X-ray diffraction. Ceramics’ surfaces were investigated by scanning electron microscope. Binding energies of Fe 2p, P 2p and O 1s core levels at ceramics’ surfaces have been determined by X-ray photoelectron spectroscopy and different valence states of Fe and P were detected. Elemental compositions of the compounds were studied by energy dispersive X-ray spectrometer. Impedance spectroscopy was performed in the frequency range 10 Hz–3 GHz and in the temperature interval 400–700 K. The changes of the activation energy of ionic conductivity at 528 and 550 K for LiFeP₂O₇ and Li_0.9Fe_0.9Ti_0.1P₂O₇, respectively, were found. The phenomena can be related to disordering in the unit cells of the compounds.     

Microstructural and optical properties of nanocrystalline undoped zirconia thin films prepared by pulsed laser deposition

The zirconium oxide (ZrO₂) thin films are deposited on Si (100) and quartz substrates at various substrate temperatures (room temperature–973 K) at an optimized oxygen partial pressure of 3×10^?2 mbar using pulsed laser deposition technique. The effect of substrate temperature on microstructural, optical and mechanical properties of the films is investigated. The X-ray diffraction studies show that the films deposited at temperatures ≤773 K are monoclinic, while the films deposited at temperatures ≥873 K show both monoclinic and tetragonal phases. Tetragonal phase content increases with the increase of substrate temperatures. The surface morphology and roughness are investigated using atomic force microscope in contact mode. The optical properties of the films show that the refractive indices (at 550 nm) are found to increase from 1.84 to 2.35 as the temperature raises from room temperature (RT) to 973 K. Nanoindentation measurements show that the hardness of the films is 11.8 and 13.7 GPa for the films deposited at 300 and 973 K, respectively.     

Modelling of the influence of dihedral angle,volume fractions,particle size and coordination on the driving forces for sintering of dual phase systems

The equilibrium shape of solid particles in an aggregate immersed in a liquid or in a gas results from the minimization of interface energy. A model is developed for expressing the dependence of the solid–solid and solid–second phase interface areas on the system parameters: phase volume fractions, dihedral angle, particle size and coordination. The model aims at allowing quantitative assessment of the role of these parameters on the driving force for sintering. The representative volume element is a cone of which the apex angle accounts for the average particle coordination. In order to comply with the uniformity of interface curvature, the solid–second phase interfaces are described using the mathematics of the Delaunay surfaces. The results are compared with the solutions obtained by approximating the interface shape by the revolution of an arc of circle around the cone axis. This approximation does not involve a significant loss of precision.     

Thermoluminescence emission spectra and optical bleaching of oligoclase

Thermoluminescence (TL) spectra of oligoclase samples have been recorded in the temperature range from 300 to 700 K and the wavelength range from 300 to 850 nm. Like other feldspars, oligoclase produces blue (peaking at 460 nm) and red (peaking at 765 nm) emission bands. The maximum of the red emission occurs 20 K lower than that of the band. Optical bleaching was performed at wavelengths varying from 360 to 800 nm. Bleaching of artificially irradiated oligoclase causes a decrease of the TL signal. The bleaching efficiency increases with descreasing with wavelegth. Bleaching does not only influence the height of the glow curve but also the shape. An interesting observation is that ratio of the blue and red band intensities is not affected by a bleaching procedure. No evidence has been found that bleaching influences the shape of the emission spectra. The correlation between the blue and red bands is discussed.     

Electrical properties of Al/p–Ge and Al/Methyl Green/p–Ge diodes

Methyl green (MG) film has been grown for the first time on p–Ge semiconductor using a simple and low-cost drop coating method. The current–voltage (I–V) characteristics of Al/p–Ge and Al/MG/p–Ge diodes have been investigated in the temperature range of 20–300 K. A potential barrier height as high as 0.82 eV has been achieved for Al/MG/p–Ge diode, which has high rectification rate, at room temperature. It is seen that the barrier height of the Al/MG/p–Ge diode at the room temperature is larger than that of Al/p–Ge diode and ideality factor value of 1.14 calculated for Al/MG/p–Ge diode is lower than Al/p–Ge diode. The temperature coefficient of barrier height of the Al/MG/p–Ge diode has been calculated as 2.6 meV/K. The evaluation of current–voltage characteristics shows that the barrier height of the diode increases with the increasing temperature.     

Application of optical 3D measurement on thin film buckling to estimate interfacial toughness

The shape-from-focus (SFF) method has been widely studied as a passive depth recovery and 3D reconstruction method for digital images. An important step in SFF is the calculation of the focus level for different points in an image by using a focus measure. In this work, an image entropy-based focus measure is introduced into the SFF method to measure the 3D buckling morphology of an aluminum film on a polymethylmethacrylate (PMMA) substrate at a micro scale. Spontaneous film wrinkles and telephone-cord wrinkles are investigated after the deposition of a 300 nm thick aluminum film onto the PMMA substrate. Spontaneous buckling is driven by the highly compressive stress generated in the Al film during the deposition process. The interfacial toughness between metal films and substrates is an important parameter for the reliability of the film/substrate system. The height profiles of different sections across the telephone-cord wrinkle can be considered a straight-sided model with uniform width and height or a pinned circular model that has a delamination region characterized by a sequence of connected sectors. Furthermore, the telephone-cord geometry of the thin film can be used to calculate interfacial toughness. The instability of the finite element model is introduced to fit the buckling morphology obtained by SFF. The interfacial toughness is determined to be 0.203 J/m² at a 70.4° phase angle from the straight-sided model and 0.105 J/m² at 76.9° from the pinned circular model.     

锥顶碳纳米管的结构稳定性与场致发射性能

运用密度泛函理论研究了锥顶碳纳米管的结构稳定性与电子场致发射性能.结果表明:在外电场作用下,该体系的结构稳定性明显优于碳纳米锥体、C₃₀半球封口的碳纳米管,且电子发射性能与锥角大小、锥顶构型密切相关,特别是锥角38.9°及棱脊型顶部的cone₁@(6,6)综合性能最优,用其作为场致发射源的阴极时可显著提高发射电流密度并延长器件的使用寿命. 关键词： 锥顶碳纳米管 电子场致发射 结构稳定性 密度泛函理论     

Thermoelectric properties of Fe-substituted layered compound,LiCo<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>Fe<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>O<Subscript>2</Subscript>

The layered compound LiCoO₂ belonging to the ABO₂ class exhibits a variety of interesting behaviors, and substitution adds a twist to the properties. Hence, the effect of partial substitution of Co⁺³ with Fe⁺³ on the high-temperature thermoelectric properties has been studied in detail. The X-ray diffraction patterns together with Rietveld refinement indicate formation of a single phase conforming to R\( \overset{-}{3} \)m space group in all the three cases, LiCo_1?x Fe _x O₂ with x = 0.01, 0.02, and 0.08. The electrical resistivity in all the compounds decreases by four orders of magnitude with increasing temperature from 300 to 1000 K, a semiconducting behavior. The Seebeck coefficient is found to be very high, >700 μV K^?1 in all the cases, and increases with increasing temperature and Fe⁺³ substitution. The thermal conductivity, on the other hand, has been found to decrease with temperature in all the compounds from 3.5 W m^?1 K^?1 at room temperature to 1 W m^?1 K^?1 at 973 K, a consequence of phonon-phonon scattering. High resistivity of the compounds limits power factor indicating that carrier concentration and mobility need to be increased to realize a high figure-of-merit.