Analysis of Single-Walled Carbon Nanotubes Using a Chemical Bond Element Model

提出了一种纳米尺度的有限元方法,碳纳米管中的碳-碳化学键被模拟为键单元．按照平衡关系,根据有限元理论,作用于每个碳原子上的作用力可以写成键单元的刚度矩阵与每个碳原子位移的乘积．在分子力学的基本假设下,键单元刚度矩阵的每个元素可以写为分子力学中力场常数的函数,这样建立起了宏观力学方法(有限元)与纳米尺度力学方法(分子力学)之间的联系．应用该方法模拟了扶椅型与锯齿型单壁碳纳米管的力学行为从而验证了该方法的有效性．分析结果说明单壁碳纳米管的弹性模量与管厚度的选取直接相关．此外,弹性模量对所选取的分子力学中的力场常数非常敏感,管的弹性模量显示出对半径的尺度依赖性,但是管长度对弹性模量的影响小到可以被忽略．     

Effect of laser melting on plasma-sprayed aluminum oxide coatings reinforced with carbon nanotubes

The effect of laser melting on the microstructure and mechanical properties of plasma-sprayed aluminum oxide composite coating reinforced with 4 wt% multi-walled carbon nanotubes (CNTs) is reported. Laser-melted layer consists of dense, coarse columnar microstructure which is significantly different from plasma-sprayed coating that consists of splats and porosity. CNTs retained their original cylindrical graphitic structure after undergoing laser irradiation. Three dimensional heat flow model has been developed to estimate temperature variation in the laser-melted composite layer. Laser-melted layers show an increase in the microhardness at the expanse of degradation of fracture toughness. Nanoindentation study indicates an increase in the elastic modulus and yield strength of the laser-melted layer which is attributed to dense microstructure with absence of weak-bonding splats and porosity.     

Elastic modulus of polypyrrole nanotubes

The first measurements of the tensile elastic modulus of polypyrrole nanotubes are presented. The nanotubes were mechanically tested in three points bending using atomic force microscopy. The elastic tensile modulus was deduced from force-curve measurements on different nanotubes with outer diameter ranging between 35 and 160 nm. It is shown that the elastic modulus strongly increases when the thickness or outer diameter of polypyrrole nanotubes decreases.     

First-principles calculations for the elastic properties of Ni-base model superalloys: Ni/Ni3Al multilayers

A model system consisting of Ni[001](100)/Ni3Al[001](100) multi-layers are studied using the density functional theory in order to explore the elastic properties of single crystal Ni-based superalloys. Simulation results are consistent with the experimental observation that rafted Ni-base superalloys virtually possess a cubic symmetry. The convergence of the elastic properties with respect to the thickness of the multilayers are tested by a series of multilayers from 2γ′+2γ to 10γ′+10γ atomic layers. The elastic properties are found to vary little with the increase of the multilayer’s thickness. A Ni/Ni3Al multilayer with 10γ′+10γ atomic layers (3.54 nm) can be used to simulate the mechanical properties of Ni-base model superalloys. Our calculated elastic constants, bulk modulus, orientation-dependent shear modulus and Young’s modulus, as well as the Zener anisotropy factor are all compatible with the measured results of Ni-base model superalloys R1 and the advanced commercial superalloys TMS-26, CMSX-4 at a low temperature. The mechanical properties as a function of the γ′ phase volume fraction are calculated by varying the proportion of the γ and γ′ phase in the multilayers. Besides, the mechanical properties of two-phase Ni/Ni3Al multilayer can be well predicted by the Voigt-Reuss-Hill rule of mixtures.     

Mechanical and microwave absorbing properties of carbon-filled polyurethane

Polyurethane (PU) matrix composites were prepared with various carbon fillers at different filler contents in order to investigate their structure, mechanical and microwave absorbing properties. As fillers, flat carbon microparticles, carbon microfibers and multiwalled carbon nanotubes (MWNT) were used. The microstructure of the composite was examined by scanning electron microscopy and transmission electron microscopy. Mechanical properties, namely universal hardness, plastic hardness, elastic modulus and creep were assessed by means of depth sensing indentation test. Mechanical properties of PU composite filled with different fillers were investigated and the composite always exhibited higher hardness, elastic modulus and creep resistance than un-filled PU. Influence of filler shape, content and dispersion was also investigated.     

TiCN/TiNbCN multilayer coatings with enhanced mechanical properties

Enhancement of mechanical properties by using a TiCN/TiNbCN multilayered system with different bilayer periods (Λ) and bilayer numbers (n) via magnetron sputtering technique was studied in this work. The coatings were characterized in terms of structural, chemical, morphological and mechanical properties by X-ray diffraction (XRD), atomic force microscopy (AFM), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and nanoindentation. Results of the X-ray analysis showed reflections associated to FCC (1 1 1) crystal structure for TiCN/TiNbCN films. AFM analysis revealed a reduction of grain size and roughness when the bilayer number is increased and the bilayer period is decreased. Finally, enhancement of mechanical properties was determined via nanoindentation measurements. The best behavior was obtained when the bilayer period (Λ) was 15 nm (n = 200), yielding the highest hardness (42 GPa) and elastic modulus (408 GPa). The values for the hardness and elastic modulus are 1.6 and 1.3 times greater than the coating with n = 1, respectively. The enhancement effects in multilayer coatings could be attributed to different mechanisms for layer formation with nanometric thickness due to the Hall-Petch effect; because this effect, originally used to explain the increase in hardness with decreasing grain size in bulk polycrystalline metals, has also been used to explain hardness enhancements in multilayers taking into account the thickness reduction at individual single layers that make the multilayered system. The Hall-Petch model based on dislocation motion within layers and across layer interfaces, has been successfully applied to multilayers to explain this hardness enhancement.     

Measurement of the elastic moduli of dense layers of oriented carbon nanotubes by a scanning force microscope

A technique is developed for measuring the modulus of elasticity of a material with a Nanoscan scanning force microscope on the basis of measuring the dependence of probe vibration frequency on the penetration depth of the needle into the specimen. This technique makes it possible to study materials with elastic moduli from 50 to 1000 GPa. The Young moduli of dense films of carbon nanotubes oriented at angles of 45° and 90° to the quartz substrate are measured. From their ratio, the Young modulus in the direction perpendicular to the tubes and the anisotropy of the elastic moduli are determined. A comparison of these values with the corresponding values obtained for a nanotube film deposited on a silicon substrate is carried out. On the basis of this comparison, a conclusion is made concerning the interaction between single-layer nanotubes and between nanotubes in a mixture of single-layer and multilayer ones.     

TiN/SiO2纳米多层膜的晶体生长与超硬效应

高硬度的含氧化物纳米多层膜在工具涂层上具有重要的应用价值.研究了TiN/SiO2_{2纳米多 层膜的晶体生长特征和超硬效应.一系列具有不同SiO22和TiN调制层厚的纳米多 层膜采用多 靶磁控溅射法制备；采用x射线衍射、x射线能量色散谱、高分辨电子显微镜和微力学探针表 征了多层膜的微结构和力学性能.结果表明，虽然以单层膜形式存在的TiN和SiO22分别形成 纳米晶和非晶结构，它们组成多层膜时会因晶体生长的互促效应而呈现共格外延生长的结构 特 关键词： 2纳米多层膜')" href="#">TiN/SiO22纳米多层膜 外延生长 非晶晶化 超硬效应}     

A Comprehensive Numerical Investigation on the Mechanical Properties of Hetero-Junction Carbon Nanotubes

A set of forty-three hetero-junction CNTs, made of forty-four homogeneous carbon nanotubes of different chiralities and configurations with all possible hetero-connection types, were numerically simulated, based on the finite element method in a commercial finite element software and their Young's and shear moduli, and critical buckling loads were obtained and evaluated under the tensile, torsional and buckling loads with an assumption of linear elastic deformation and also compared with each other. The comparison of the linear elastic behavior of hetero-junction CNTs and their corresponding fundamental tubes revealed that the size, type of the connection, and the bending angle in the structure of hetero-junction CNTs considerably influences the mechanical properties of these hetero-structures. It was also discovered that the Stone-Wales defect leads to lower elastic and torsional strength of hetero-junction CNTs when compared to homogeneous CNTs. However, the buckling strength of the hetero-junction CNTs was found to lie in the range of the buckling strength of their corresponding fundamental tubes. It was also determined that the shear modulus of hetero-junction carbon nanotubes generally tends to be closer to the shear modulus of their wider fundamental tubes while critical buckling loads of these heterostructures seem to be closer to critical buckling loads of their thinner fundamental tubes. The evaluation of the elastic properties of hetero-junction carbon nanotubes showed that among the hetero-junction models, those with armchair-armchair and zigzag-zigzag kinks have the highest elastic modulus while the models with armchair-zigzag connections show the lowest elastic stiffness. The results from torsion tests also revealed the fact that zigzag-zigzag and armchair-zigzag hetero-junction carbon nanotubes have the highest and the lowest shear modulus, respectively. Finally, it was observed that the highest critical buckling loads belong to armchair-armchair hetero-junction carbon nanotubes and the lowest buckling strength was found with the hetero-junction models with armchair-zigzag connection.     

光学玻璃弹性模量的自动化测量方法

针对现有光学玻璃弹性模量测量周期长、测量过程复杂等问题,提出了一种利用计算机图像处理技术快速测量小样品光学平板玻璃弹性模量的方法。基于接触力学理论和牛顿环干涉原理推导出测量光学玻璃弹性模量的解析式,利用图像处理技术的优势,通过摄像头拍摄牛顿环干涉图像,设计MFC监控与单张图片拍摄界面程序,自动测量牛顿环干涉图像中心黑斑半径,最后根据光学玻璃弹性模量与牛顿环干涉图像中心黑斑半径及牛顿环中心应力之间的关联关系,实现小样品光学玻璃弹性模量的快速测量。实验结果表明:在应力31.17 N～55.11 N范围内,光学玻璃弹性模量的测量相对误差不超过±8.8%;在应力55.11 N～71.07 N范围内,测量相对误差不超过±16%。     

Application of scanning force microscopy in nanotube science

Recent developments in the application of scanning force microscopy in nanotube science are reviewed. The non-destructive character of this technique allows the structural characterisation of (chemically modified) single- and multi-wall nanotubes deposited on substrates for further investigations such as electrical transport measurements. Furthermore, SFM is now an established tool for manipulation of nanotubes, which allows position control and determination of elastic constants such as the Young’s modulus. Finally it is shown that very sharp and stable probes for scanning force microscopy can be made from nanotubes due to their excellent stability and aspect ratio. Received: 17 May 1999 / Accepted: 18 May 1999 / Published online: 29 July 1999     

Theoretical study of the structural phase transition and elastic properties of HfN under high pressures

The effect of hydrostatic pressure on the structures of HfN at 0 K was investigated by using the projector augmented wave (PAW) within the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA). The transition pressure between NaCl (B1) and CsCl (B2) structures is predicted to be 277.3 GPa. This value is consistent with that reported by Kroll, while in contrast to the results obtained by Ojha et al. and Meenaatci et al. Moreover, the elastic properties of B1-HfN and B2-HfN under high pressures are successfully obtained. It is found that the elastic constants, bulk modulus B, shear modulus G, compressional and shear wave velocities increase monotonically with increasing pressure. The Debye temperature Θ calculated from the elastic constants of HfN is in good agreement with the experimental values. The anisotropies of B1-HfN and B2-HfN at zero pressure have also been discussed.     

A theoretical study of structural, elastic and thermal properties of heavy lanthanide monoantimonides

The structural, elastic and thermal properties of three heavy monoantimonides of holmium, erbium and thulium (LnSb, Ln=Ho, Er and Tm) have been investigated theoretically by using an interionic potential theory consisting of long-range Coulomb, short-range repulsive and van der Waal’s (vdW) interactions. These compounds exhibit first-order crystallographic phase transition from their initial NaCl-type structure to CsCl-type structure at pressures 27, 33.2 and 29.8 GPa for HoSb, ErSb and TmSb, respectively. The values of elastic constants and Debye temperatures as a function of pressure are also reported. The elastic properties such as Young modulus (E), Shear modulus (G), Poisson ratio (υ) and anisotropic ratio (A) in an NaCl-type structure are also predicted.     

A density-functional-theory-based finite element model to study the mechanical properties of zigzag phosphorene nanotubes

In this paper, the density functional theory calculations are used to obtain the elastic properties of zigzag phosphorene nanotubes. Besides, based on the similarity between phosphorene nanotubes and a space-frame structure, a three-dimensional finite element model is proposed in which the atomic bonds are simulated by beam elements. The results of density functional theory are employed to compute the properties of the beam elements. Finally, using the proposed finite element model, the elastic modulus of the zigzag phosphorene nanotubes is computed. It is shown that phosphorene nanotubes with larger radii have larger Young's modulus. Comparing the results of finite element model with those of density functional theory, it is concluded that the proposed model can predict the elastic modulus of phosphorene nanotubes with a good accuracy.     

Effects of temperature and vacancy defects on tensile deformation of single-walled carbon nanotubes

This study adopts the Tersoff-Brenner interaction potential function in a series of molecular dynamic (MD) simulations which investigate the mechanical properties under tensile loading of (10,0) zigzag, (8,3) chiral and (6,6) armchair single-walled carbon nanotubes (SWCNTs) of similar radii. The Young's modulus values of the (10,0), (8,3) and (6,6) nanotubes are determined to be approximately 0.92, 0.95, and 1.03 TPa, respectively. Of these nanotubes, the results reveal that the (6,6) nanotube possesses the best tensile strength and toughness properties under tension. Although it is noted that under small tensions, the mechanical properties such as Young's modulus are essentially insensitive to helicity, under larger plastic deformations, they may be influenced by helicity effects. Finally, the simulations demonstrate that the values of the majority of the considered mechanical properties decrease with increasing temperature and increasing vacancy percentage.     

Production and characterization of polymer nanocomposite with aligned single wall carbon nanotubes

We reported a simple method to fabricate polymer nanocomposites with single-walled carbon nanotubes (SWNTs) having exceptional alignment and improved mechanical properties. The composite films were fabricated by casting a suspension of single walled carbon nanotubes in a solution of thermoplastic polyurethane and tetrahydrofuran. The orientation as well as dispersion of nanotubes was determined by scanning electron microscopy, transmission electron microscopy and polarized Raman spectroscopy. The macroscopic alignment probably results from solvent-polymer interaction induced orientation of soft segment chain during swelling and moisture curing. The tensile behavior of the aligned nanotube composite film was also studied. At a 0.5 wt.% nanotube loading, a 1.9-fold increase in Young's modulus was achieved.     

Compliance profile of the human cornea as measured by atomic force microscopy

The ability to accurately determine the elastic modulus of each layer of the human cornea is a crucial step in the design of better corneal prosthetics. In addition, knowledge of the elastic modulus will allow design of substrates with relevant mechanical properties for in vitro investigations of cellular behavior. Previously, we have reported elastic modulus values for the anterior basement membrane and Descemet's membrane of the human cornea, the surfaces in contact with the epithelial and endothelial cells, respectively. We have completed the compliance profile of the stromal elements of the human cornea by obtaining elastic modulus values for Bowman's layer and the anterior stroma. Atomic force microscopy (AFM) was used to determine the elastic modulus, which is a measure of the tissue stiffness and is inversely proportional to the compliance. The elastic response of the tissue allows analysis with the Hertz equation, a model that provides a relationship between the indentation force and depth and is a function of the tip radius and the modulus of the substrate. The elastic modulus values for each layer of the cornea are: 7.5±4.2 kPa (anterior basement membrane), 109.8±13.2 kPa (Bowman's layer), 33.1±6.1 kPa (anterior stroma), and 50±17.8 kPa (Descemet's membrane). These results indicate that the biophysical properties, including elastic modulus, of each layer of the human cornea are unique and may play a role in the maintenance of homeostasis as well as in the response to therapeutic agents and disease states. The data will also inform the design and fabrication of improved corneal prosthetics.     

TiN/SiC纳米多层膜的生长结构与力学性能

研究了TiN/SiC纳米多层膜中立方SiC（B1cubic SiC）的形成及其对TiN/SiC多层膜力学性能的影响.结果表明：在TiN/SiC多层膜中，非晶态的SiC层在厚度小于0.6nm时形成立方结构并与TiN形成共格外延生长的超晶格柱状晶，使多层膜产生硬度和弹性模量显著升高的超硬效应，最高硬度超过60GPa.SiC随着层厚的增加转变为非晶相，从而阻止了多层膜的共格外延生长，使薄膜呈现TiN纳米晶和SiC非晶组成的层状结构特征，同时多层膜的硬度和弹性模量下降.TiN/SiC纳米多层膜产生的超硬效应与立方 关键词： 立方碳化硅 TiN/SiC纳米多层膜 外延生长 超硬效应     

聚丙烯压电驻极体膜的压电和声学性能研究

以多孔聚丙烯(PP)膜为原材料, 通过压缩气体膨化工艺和电晕极化方法成功制备出PP压电驻极体膜, 并研究了该功能膜的压电和声学性能. 结果表明PP压电驻极体膜厚度方向和横向的杨氏模量分别为1.4和480 MPa, 因此压电系数d₃₃比d₃₁和d₃₂高2个量级以上, d₃₃是该类压电膜压电效应的主要性能指标, 而 d₃₁和d₃₂可以忽略不计. PP压电驻极体膜的准静态压电系数d₃₃在15-35 kPa的压强范围内具有良好的线性度. 在2-300 Hz的测试频率范围内, 300 Hz 下的d₃₃是2 Hz下的81%, 这主要是由PP膜的杨氏模量随频率增大而增强引起的. 在100 Hz-100 kHz 的音频和超声波频率范围内, PP压电驻极体膜具有平坦的频响曲线; 在1 kHz下其开路电压灵敏度和压电系数d₃₃分别为0.85 mV/Pa和164 pC/N. 关键词： 聚丙烯压电驻极体 压电效应 声学性能     

单壁碳纳米管弹性性质的羟基接枝效应

用分子动力学方法研究了端口接枝不同数量羟基对扶手椅型和锯齿型单壁碳纳米管弹性模量的影响.结果表明,未接枝的扶手椅型(5, 5),(10,10)管和锯齿型(9, 0),(18, 0)管杨氏模量分别为948,901和804,860GPa.在接枝2—8个羟基情况下,锯齿型单壁碳纳米管拉伸杨氏模量基本不随接枝数量增加发生变化,而扶手椅单壁碳纳米管则不同,接枝状态下的弹性模量比未接枝状态小很多,但接枝一定数量后,其杨氏模量又略增到某一稳定值.分别从接枝后碳纳米管变形电子密度等值线结构、C—C键长和系统结合能变化规律等方面,对单壁碳纳米管弹性模量的接枝效应进行了分析. 关键词： 碳纳米管 羟基 接枝效应 杨氏模量