结构和变形对单壁碳纳米管力学性能的影响

使用分子动力学方法模拟了单壁碳纳米管的拉伸变形行为和泊松比,并从单壁碳纳米管晶胞单元的结构特征角度,系统分析了管径、螺旋性和应变对力学性能的影响．模拟结果显示,单臂性碳纳米管(8,8)-(22,22)和锯齿性碳纳米管(9,0)-(29,0)的拉伸弹性变形可以分别达到35％-38％和20％-27％,拉伸条件下这些碳纳米管的弹性模量随管径的增大从960 GPa下降到750 GPa,并且锯齿性碳纳米管的弹性模量比单臂性碳纳米管的弹性模量要高．通过对三根具有相同直径和不同螺旋性的碳纳米管(9,9),(12,6)和(16,0)分别在拉伸和压缩条件下的模拟发现,随着变形的增大,碳纳米管的泊松比将减小;在相同的拉伸应变下,碳纳米管的泊松比随其螺旋角的减小而减小,而在相同的压缩应变下,碳纳米管的泊松比随其螺旋角的减小而增大．     

石墨烯/羟基磷灰石复合材料力学性能的数值研究

为了研究石墨烯/羟基磷灰石复合材料力学性能（弹性模量和泊松比）,开发了石墨烯/羟基磷灰石复合材料的随机分布模型自动生成算法及相应的计算程序;建立石墨烯/羟基磷灰石复合材料的有限元模型,计算添加不同质量分数的石墨烯对复合材料力学性能的影响,通过与实验数据对比验证算法的有效性.结果表明：添加0.25%~1.25%（质量分数）的石墨烯可使复合材料的弹性模量增加12%~50%,表明添加少量石墨烯即能有效地改善羟基磷灰石的力学性能.     

Structure,Electronic, and Mechanical Properties of Three Fully Hydrogenation h-BN:Theoretical Investigations

The structural, electronic, elastic, mechanical properties and stress-strain relationship of chair, boat, and stirrup conformers of fully hydrogenated h-BN(fh-BN) are investigated in this work using the Perdew-Burke-Ernzerhof(PBE) function in the frame of density functional theory. The achieved results for the lattice parameters and band gaps of three conformers in this research are in good accordance with other theoretical results. The band structures of three conformers show that the chair, boat, and stirrup are direct band gap with a band gaps of(3.12, 4.95, and4.95 e V), respectively. To regulate the band structures of fh-BN, we employ a hybrid functional of Heyd-ScuseriaErnzerhof(HSE06) calculations and the band gaps are 3.84(chair), 6.12(boat), and 6.18 e V(stirrup), respectively.The boat and stirrup fh-BN exhibits varying degrees of mechanical anisotropic properties with respect to the Young's modulus and Poisson's ratio, while the chair fh-BN exhibits the mechanical isotropic properties. Furthermore, tensile strains are applied in the armchair and zigzag directions related to tensile deformation of zigzag and armchair nanotubes,respectively. We find that the ultimate strains in zigzag and armchair deformations in stirrup conformer are 0.34 and0.25, respectively, larger than the strains of zigzag(0.29) and armchair(0.18) deformations in h-BN although h-BN can surstain a surface tension up to the maximum stresses higher than those of three conformers of fh-BN. Furthermore, the band gap energies in three conformers can be modulated effectively with the biaxial tensile strain.     

Biaxial strain-induced enhancement in the thermoelectric performance of monolayer WSe_2

The effects of biaxial strain on the electronic structure and thermoelectric properties of monolayer WSe_2 have been investigated by using first-principles calculations and the semi-classical Boltzmann transport theory. The electronic band gap decreases under strain, and the band structure near the Fermi level of monolayer WSe_2 is modified by the applied biaxial strain. Furthermore, the doping dependence of the thermoelectric properties of n-and p-doped monolayer WSe_2 under biaxial strain is estimated. The obtained results show that the power factor of n-doped monolayer WSe_2 can be increased by compressive strain while that of p-doping can be increased with tensile strain. Strain engineering thus provides a direct method to control the electronic and thermoelectric properties in these two-dimensional transition metal dichalcogenides materials.     

Surface‐enhanced Raman scattering (SERS) and complementary techniques applied for the investigation of an Italian cultural heritage canvas

A cultural heritage canvas from the early 19^th century, painted by the Vaccaro brothers for the church of Niscemi, province of Caltanissetta, Sicily, was analyzed using Fourier transform (FT)‐Raman, attenuated total reflectance‐FT‐infrared and surface enhanced Raman scattering (SERS) spectroscopy. The painting, still used in religious rites related to the Easter mass (‘la calata da tila’), depicts the scene of the Crucifixion and is executed in a scarce palette, with white, green and blue colors. Analysing vibrational data in conjunction with scanning electron microscopy and solid ‐state ¹³C‐NMR signals of the linen threads, we were able to offer valuable insight into the painting technique, unknown prior to this study. SERS is usually employed in artwork diagnosis for the identification of organic lakes and dyes. Due to its sensitivity, SERS has been successfully applied for the detection of either organic painting materials (indigo) that are usually not resolved by conventional Raman spectroscopy or of inorganic pigments difficult to observe in the presence of highly fluorescent aged organic supports or binders. To the best of our knowledge, this is also the first report on the SERS investigation of flax used in linen from cultural heritage objects using Ag colloidal nanoparticles. Copyright © 2012 John Wiley & Sons, Ltd.     

Analysis of plastic strain localization by a combination of the speckle interferometry with the bulge test

The process of localization of strains, diffuse and localized necking, up to fracture in equi-biaxial loading was analyzed through the images obtained by electronic speckle pattern interferometry (ESPI). The problem of localization is important in the sheet metal forming processes. The ESPI technique is used to have a better resolution on the measured strains (10⁻⁵) than other technique such as the image correlation (10⁻², 10⁻³). The bulge test is currently used to determine the mechanical properties of materials by measuring the deformation that occurs in response to the application of a controlled pressure. This test is used to determine the mechanical properties of sheet metals submitted to an equi-biaxial loading path, the strains at failure are used as data to determine forming limit diagrams (FLDs).The aim of this study is to detect the localization of plastic strain (diffuse and localized necking) during the bulge test combined with a common speckle interferometer. This paper describes an original technique to detect the localization using the strain rate at different positions on the sample.The main originality of this work is the application of an optical interferometer to determine the field of plastic strain increments and strain rates in the region of the top of the specimen, at various stages of global strains.     

The value of rough quantum mechanical calculations

During a few years beginning in 1927 rough quantum mechanical calculations of the energy of the ground states with simple wave functions based upon certain models were made for H ₂ ⁺ , H₂, and He ₂ ⁺ . These calculations provided much insight into the nature of the chemical bond, a concept formulated empirically in the 19th century, and of the chemists' classical valence-bond theory, also formulated in the 19th century. Moreover, ideas suggested by the rough calculations permitted the valence-bond theory to be greatly refined and made more powerful. Extensive knowledge about the properties of atomic nuclei was obtained only after quantum mechanics had been discovered. Nuclear physicists have for the most part striven to carry out very accurate quantum mechanical calculations of nuclear properties, with results that are often in excellent agreement with experiment. I suggest that rough calculations based on simple models might give additional insight and suggest new experiments.     

Macro-defect free cements: a future oriented polymer composite materials for construction industries

Abstract

An overview of Macro-defect free cements (MDFCs) formed by the interaction between polymer and cement hydration phases at very low w/c ratios is presented. As strength is a basic demand of every construction to make more durable infrastructure. Therefore, these materials have received a lot of attention due to their very high flexural and tensile strength properties. The effect of various constituents materials such as alumina content of cement, molecular weight and degree of hydrolysis of polymers on MDFCs along with their hardened properties by using different instrumentation techniques such as- X-ray diffraction (XRD), Scanning electron microscope (SEM), Dynamic mechanical analysis (DMA), Thermal studies, Hydration studies etc. have been studied by various researches and some of them are discussed in the presented review article. Therefore, this review describes the parameters, which influences the properties of MDFCs, enhances their properties and also provide a foot print for future scope after analysing all the necessary parameters. These materials can be used as a best future oriented construction materials in comparison to other conventional materials by improving their desired properties.     

Identification of Pigments in Colored Layers of a Painting by Raman Spectroscopy

Using the method of Raman spectroscopy the pigment composition is investigated of, and the brushwork technique used in, the original layer of a 19th century painting is established. It is an overdoor worked, presumably, by Antoine Jean-Etienne Faivre. It is established that the artist used the following pigments: cinnabar and dyes on the basis of goethite and hematite (for red, yellow–orange, and brown shades), ultramarine and Prussian blue (for blue shades), and Emerald green and a mixture of blue and yellow shades (to obtain a green color). It is determined that white lead was used a primer.     

Ab initio study of anisotropic mechanical and electronic properties of strained carbon-nitride nanosheet with interlayer bonding

Due to the noticeable structural similarity and being neighborhood in periodic table of group-IV and-V elemental monolayers, whether the combination of group-IV and-V elements could have stable nanosheet structures with optimistic properties has attracted great research interest. In this work, we performed first-principles simulations to investigate the elastic, vibrational and electronic properties of the carbon nitride (CN) nanosheet in the puckered honeycomb structure with covalent interlayer bonding. It has been demonstrated that the structural stability of CN nanosheet is essentially maintained by the strong interlayer σ bonding between adjacent carbon atoms in the opposite atomic layers. A negative Poisson’s ratio in the out-of-plane direction under biaxial deformation, and the extreme in-plane stiffness of CN nanosheet, only slightly inferior to the monolayer graphene, are revealed. Moreover, the highly anisotropic mechanical and electronic response of CN nanosheet to tensile strain have been explored.     

基于等效参数反演的敷设声学覆盖层的水下圆柱壳体声散射研究

应用了一种等效方法计算敷设声学覆盖层无限长圆柱壳体水下声散射特性.等效方法的核心是忽略复杂声学覆盖层内部的声学结构,将其作为具有等效材料参数的均匀阻尼层进行建模,该均匀阻尼层具有和原覆盖层相同的复反射系数.进而,应用COMSOL Multiphysics软件建立敷设均匀阻尼层圆柱壳体的有限元模型并求解其声散射特性.等效方法的关键是等效材料参数的获取.采用充水阻抗管实验和有限元数值实验两种方法获取声学覆盖层贴敷在与壳体具有相同厚度、相同材料背衬条件下的复反射系数,在此基础上,基于遗传算法反演材料的等效参数.研究表明,等效参数具有频变特性,且尽管等效杨氏模量和等效泊松比在频率范围内存在较大波动,但是等效前后复反射系数仍保持一致.为了验证等效方法求解壳体声散射特性的准确性,同时建立了敷设声学覆盖层壳体的完整有限元模型,将覆盖层内部声学结构进行精细建模,并求其声散射特性.结果表明,两种方法求得的形态函数符合得较好,在整个频率范围内平均误差大约为1 d B.     

多孔材料在压缩载荷作用下的剪切破坏模式分析

压缩行为是工程材料最为基本的力学性能之一. 本文通过简化结构模型分析了各向同性的三维网状高孔率多孔材料在压缩载荷作用下的破坏模式,其中包括单向压缩、双向压缩和三向压缩等三种承载情形. 在此基础上,得出了这种多孔体受压破坏源于剪切断裂模式时名义主应力与孔率之间的数理关系. 结果表明,该类材料承受压缩载荷时的破坏模式与其材质的种类有关,脆性材质多孔体的孔棱呈拉断破坏模式,而韧性材质多孔体的孔棱则可能出现剪切断裂的破坏模式. 对应得出的强度设计判据可为该类材料在这种承载破坏模式下的应用提供参考.     

Mechanical characterization of polytetrafluoroethylene polymer using full-field displacement method

The aim of this work is to estimate two important material properties of the polytetrafluoroethylene (PTFE) polymer by means of a single experimental test. The displacement fields around a crack tip are used for estimating the modulus of elasticity (or, Young's modulus) and Poisson's ratio. These parameters are evaluated by fitting linear fracture mechanic expression of displacement fields in the vicinity of the crack, for mode I, to the experimental data. Measurements of these displacements are carried out using digital image correlation (DIC) method. In this way, the experimental procedure is conducted by loading a double-edge-cracked plate specimen. In order to validate the results, two available experimental tests have been performed. The modulus of elasticity is determined by means of the tensile test, using a standard test machine. Moreover, the Poisson's ratio is obtained by measuring lateral compressive and longitudinal extensional strain using DIC method.     

Theoretics-directed effect of copper or aluminum content on the ductility characteristics of Al-based(Al_3Ti,AlTi,AlCu,AlTiCu_2)intermetallic compounds

First-principle simulations have been applied to investigate the effect of copper(Cu) or aluminum(Al) content on the ductility of Al_3Ti,AlTi,AlCu,and AlTiCu_2 alloys.The mechanical stable and elastic properties of Al-based intermetallic compounds are researched by density functional theory with the generalized gradient approximation(DFT-GGA).The calculated lattice constants are in conformity with the previous experimental and theoretical data.The deduced elastic constants show that the investigated Al_3Ti,AlTi,AlCu,and AlTiCu_2 structures are mechanically stable.Shear modulus,Young's modulus,Poisson's ratio,and the ratio B/G have also been figured out by using reckoned elastic constants.A further analysis of Young's modulus and Poisson's ratio reveals that the third added element copper content has significant effects on the Al-Ti-based ICs ductile character.     

Versatile GaInO_3-sheet with strain-tunable electronic structure,excellent mechanical flexibility,and an ideal gap for photovoltaics

Due to many remarkable physical and chemical properties, two-dimensional(2D) nanomaterials have become a hot spot in the field of condensed matter physics. In this paper, we have studied the structural, mechanical, and electronic properties of the 2D GaInO_3 system by first-principles method. We find that 2D Ga InO_3 can exist stably at ambient condition. Molecular dynamic simulations show that GaInO_3-sheet has excellent thermal stability and is stable up to1100 K. Electronic structural calculations show that GaInO_3-sheet has a band gap of 1.56 eV, which is close to the ideal band gap of solar cell materials, demonstrating great potential in future photovoltaic application. In addition, strain effect studies show that the GaInO_3-sheet structure always exhibits a direct band gap under biaxial compressive strain, and as the biaxial compressive strain increases, the band gap gradually decreases until it is converted into metal. While biaxial tensile strain can cause the 2D material to transform from a direct band gap semiconductor into an indirect band gap semiconductor,and even to metal. Our research expands the application of the Ga InO_3 system, which may have potential application value in electronic devices and solar energy.     

Mechanical properties of thin films of graphene materials: A study on their structural quality and functionalities

Several studies have been done on physiochemical properties of thin films of graphene materials, but less on their mechanical properties. The mechanical properties such as tensile and storage modulus of films of graphene oxide (GO), different reduced graphene oxides (rGO), functionalised reduced graphene oxide (frGO) and a few layers graphene (graphene) were analysed in this study. During syntheses processes, a range of variations occurs due to different reducing agents and functionalising components used; this affects or changes the mechanical properties of the materials. In addition, it has become vital to comprehend the mechanical properties of these films as the potential applications such as sensor and electrodes demand extended life cycles or lifetime. It has been found that the ultimate tensile strength (UTS), tensile modulus, and storage modulus vary across all the samples that highly depend on nature/efficiency of reducing agent used, amount of impurities such as oxygen functional groups and defect density such as discrepancies/holes in the aromatic structure. The highest UTS and modulus have been identified with a few layers graphene and with hydroiodic acid reduced GO among the rGOs. The frGO shows almost similar properties to that of graphene.     

An external PIXE study: Mughal painting pigments

Recently, a new external beam PIXE facility was installed at the 2 MV tandem ion accelerator of the Federal Institute for Materials Research and Testing (BAM). For external beam PIXE, 1–3 MeV protons are extracted through a thin exit window and focused on the target under air pressure. This set‐up is particularly suitable for multielement trace analysis in the field of unique art and archaeological objects. We report the first archaeometric findings of the study of Mughal painting pigments by means of this experimental set‐up. The Indian miniatures chosen for the study date from the Mughal period (1526–1858) and were executed by various artists in particular workshops between the 17th and the 19th centuries. The paintings are typical depictions of Mughal sovereigns and courtiers or show genre scenes. Until now, in contrast to European paintings, only scarce information on the materials used in the workshops of Mughal painters has been available. Therefore, the exact knowledge of the painting materials employed would allow a more detailed attribution of the precious miniatures to a particular period and to distinguish original paintings from later copies. Copyright © 2004 John Wiley & Sons, Ltd.     

Raman Characterization of Pigments in Painted Beams and a Wall Painting Discovered in the San Francisco Church in Santiago,Chile

A material characterization of two artworks discovered in the San Francisco Church, Santiago, Chile, was performed using micro-Raman spectroscopy. Structural painted beams and a wall painting that belong to the same time period, between the end of the 17th and 19th centuries, were analyzed. The cross-section samples of both artworks were characterized and animal protein was identified in the ground layer in both cases. The supporting material of the beams was identified as cypress wood, and a rag paper layer was used as a base for the paint layer, which is composed mainly of a white ground layer on which the color was subsequently added; the yellow pigments are orpiment and chrome yellow; the green color probably arises from a mixture of orpiment, red lead, ultramarine blue, and calcite. A complete analysis of the materials using complementary techniques such as microchemistry and optical microscopy indicates that the mural was painted using a mixed technique and that organic and inorganic pigments were used. The identification of the synthetic pigment ultramarine blue in some blue areas of the wall revealed a modification of the wall painting in the 19th century; dark blue areas resulted from a mixture of indigo, palygorskite, and lazurite.     

Estimation of masonry mechanical characteristics by ESPI fringe interpretation

Electronic speckle pattern interferometry (ESPI) can be a powerful tool for efficient non-destructive testing and evaluation of micro-deformations of masonry materials and structures. Unlike traditional transducers, ESPI requires no direct contact with the object, and the full-field visualisation it offers provides for a better understanding of the surface behaviour. This paper describes an in-plane deformation inspection system which has been built up for an automatic acquisition of interferograms at different stages of a test. The system is applied to the evaluation of some mechanical characteristics of masonry components. Qualitative and quantitative results are obtained and an overall discussion is presented.     

Electronic and optical properties in ZnO:Ga thin films induced by substrate stress

The effects of biaxial stress in ZnO:Ga thin films on different substrates, e.g., sapphire(0001), quartz, Si(001), and glass have been investigated by X-ray diffraction, atomic force microscopy, and electrical transport and ellipsometric measurements. A strong dependence of orientation, crystallite size, transport, and electronic properties upon the substrate-induced stress has been found. The structural properties indicate that a tensile stress exists in epitaxial ZnO:Ga films grown on sapphire, Si, and quartz, while a compressive stress appears in films grown on glass. The resistivity of the films decreased with increasing biaxial stress, which is inversely proportional to the product of the carrier concentration and Hall mobility. The refractive index n was found to decrease with increasing biaxial stress, while the optical band gap E₀ increased with stress. These behaviors are attributed to lattice contraction and the increase in the carrier concentration that is induced by the stress. Our experimental data suggest that the mechanism of substrate-induced stress is important for understanding the properties of ZnO:Ga thin films and for the fabrication of devices which use these materials.