单层单晶石墨烯与柔性基底界面性能的实验研究

单晶石墨烯具有更优异的力学及电学性能,有望成为新一代柔性电子器件的核心材料.因此,有必要从实验的角度精细分析化学气相沉积法制得的大尺度单晶石墨烯与柔性基底复合结构的界面力学行为.本文通过显微拉曼光谱实验方法测量了不同长度的单层单晶石墨烯/PET(聚对苯二甲酸乙二醇酯)基底的界面力学性能参数及其在长度方向上界面边缘的尺度效应.实验给出了石墨烯在PET基底加载过程中与基底间黏附、滑移、脱黏三个界面状态的演化过程与应力分布规律.实验发现,单晶石墨烯与柔性基底间由范德瓦耳斯力控制的界面应变传递过程存在明显的边缘效应,并且与石墨烯的长度有关.界面的切应力具有尺度效应,其值随石墨烯长度的增加而减小,而石墨烯界面传递最大应变以及界面脱黏极限则不受试件尺度的影响.     

基于石墨烯/石墨烯卷轴复合薄膜高灵敏度柔性压力传感器（英文）

一维导电材料例如纳米线,大量应用于柔性压力传感器中.但是一维材料和基底之间接触时相互作用力较弱,使得传感器灵敏度、响应时间、和循环寿命等性能指标有待进一步提高.针对这些问题,设计了石墨烯/石墨烯卷轴多分子层复合薄膜作为传感器导电层.石墨烯卷轴具有一维结构,而石墨烯的二维结构可以牢固地固定卷轴,以确保高导电性复合薄膜与基底之间的粘附性,同时整体结构的导电通道得到了增加.由于一维和二维结构的协同效应,实现了应变灵敏度系数3.5 kPa~(-1)、响应时间小于50 ms、能够稳定工作1000次以上的压阻传感器.     

基于石墨烯/石墨烯卷轴复合薄膜高灵敏度柔性压力传感器

一维导电材料例如纳米线，大量应用于柔性压力传感器中. 但是一维材料和基底之间接触时相互作用力较弱，使得传感器灵敏度、响应时间、和循环寿命等性能指标有待进一步提高. 针对这些问题，设计了石墨烯/石墨烯卷轴多分子层复合薄膜作为传感器导电层. 石墨烯卷轴具有一维结构，而石墨烯的二维结构可以牢固地固定卷轴，以确保高导电性复合薄膜与基底之间的粘附性，同时整体结构的导电通道得到了增加. 由于一维和二维结构的协同效应，实现了应变灵敏度系数3.5 kPa^-1、 响应时间小于50 ms、能够稳定工作1000次以上的压阻传感器.     

低维半导体材料应变分布

在各向同性弹性理论的假设下，探讨了理想简单化的二维、一维与零维半导体材料量子阱、量子线与量子点的应力和应变分布规律，并讨论了它们应力、应变与应变能密度分布之间的差异.结果有助于定性理解更复杂形状结构的低维半导体材料的应力、应变及应变能分布. 关键词： 低维材料 应变分布 量子阱 量子线 量子点     

类石墨烯硼-磷单层材料的电子与光学性能的第一性原理计算研究

基于第一性原理计算,对硼-磷单层材料的电子结构和光学性质进行系统地理论研究. 全局结构搜索和第一性原理分子动力学模拟现实二维硼-磷单层材料能量最低的结构与石墨烯类似,具有很高的稳定性. 类石墨烯二维硼-磷单层是直接带隙半导体,带隙宽度1.37 eV,其带隙宽度随层数增加而减少. 硼-磷单层的带隙宽度受外界应力影响.硼-磷单层的载流子迁移率达到106 cm2/V. MoS2/BP二维异质结可用于光电器件,其理论光电转换效率为17.7%?19.7%. 表明类石墨烯硼-磷二维材料在纳米电子器件与光电子器件的潜在应用价值.     

不同基底石墨烯涂层的层间滑移减磨性能研究

石墨烯薄膜作为一种二维材料,是提高微/纳机电系统(MEMS/NEMS)摩擦力学性能的优异润滑剂.为了探究基底材料和石墨烯层数对其减磨性能的影响,本文通过在不同基底制备了不同层数的石墨烯涂层,利用原子力显微镜(AFM)实验和分子动力学(MD)仿真结合的方法,研究了石墨烯层数对减磨效应的影响.并且通过建立不同层数石墨烯涂层的摩擦性能分析模型,探究出石墨烯层间滑移是产生减磨的主要因素.结果表明:在不同载荷下,石墨烯涂层对硅基底和铜基底均有优异的减磨效果,摩擦力随着石墨烯层数的增加逐渐降低,当石墨烯层数大于10层时,达到最优99.3%的减磨效果.通过仿真分析发现,随着层数增加,石墨烯与基底的干摩擦转变为石墨烯的层间摩擦,并产生层间剪切滑移,石墨烯层间滑移是导致多层石墨烯优异减磨性能的主要因素.     

拉伸条件下双壁碳纳米管弹性性能的原子模拟

利用分子动力学方法，对双壁碳纳米管在拉伸条件下的弹性性能进行模拟，研究了直径在1 nm以上的4根双壁碳纳米管，模拟了它们的应力-应变关系以及泊松比.计算结果表明，在弹性范围内，双壁碳纳米管的应力与应变呈非线性关系，切线弹性模量大致从720 GPa减小至570 GPa，出现软化现象；随着拉伸应变的增大，泊松比从0.3变化到0.17，但结构尺寸对泊松比的影响不大. 关键词： 双壁碳纳米管 分子动力学 弹性模量 泊松比     

凹槽铜基底表面与单层石墨烯的相互作用特性研究

基于石墨烯二维材料的诸多应用需要将其大面积、高质量地转移到目标基底上,迫切需要了解石墨烯在剥离和转移过程中与基底之间的相互作用特性.本文采用经典分子动力学方法探索了铜基底表面凹槽的几何特征尺寸对石墨烯吸附和剥离过程中凹槽基底对石墨烯吸附作用的影响机理和规律.结果表明:对于固定边界条件下的单层石墨烯,当基底表面的凹槽宽度固定不变时,吸附过程中基底对石墨烯的吸附力随二者间距的减小,呈现先增大后减小的趋势;其最大吸附力随凹槽深度的增加而增大,而当凹槽深度继续增大至石墨烯未能吸附进入凹槽底部的临界值时,吸附力迅速减小;剥离过程中,石墨烯完全剥离的临界作用力随凹槽深度的增加同样呈现先增大后减小的趋势,且与剥离前石墨烯与凹槽基底的相互作用面积有关;当基底表面凹槽的深度固定不变时,吸附和剥离过程中石墨烯-基底之间的吸附力随间距的变化规律取决于石墨烯在基底凹槽处的稳态吸附构型.     

非近邻跳跃对扶手椅型石墨烯纳米带电子结构的影响

根据π电子的紧束缚模型,将电子的次近邻和第三近邻跳跃能考虑在内,得到扶手椅型石墨烯纳米带（AGRNs）能带结构的解析解.讨论了由次近邻和第三近邻电子跳跃引起的能带和能隙变化,发现次近邻和第三近邻跳跃分别对带隙产生增大和减小的影响. 比较了边界弛豫与非近邻跳跃之间的互相竞争关系. 当纳米带的宽度n为奇数时,二维石墨面的紧束缚模型中所固有的van Hove奇异性表现为AGRNs中的无色散带. 当AGRNs宽度增加时,能谱趋向于二维石墨烯时的能谱结构. 关键词： 扶手椅型石墨烯纳米带 非近邻跳跃 边界弛豫 电子结构     

固体粗糙界面与超声的非线性相互作用研究

本文提出了一种随机弹性接触界面与超声的非线性相互作用理论. 首先建立了描述随机弹性接触界面的模型, 然后分别研究了界面间应力-应变关系在线性简化模型、指数模型、高斯模型下与超声的非线性相互作用. 数值仿真和实验研究结果均表明高斯模型更适合描述固体接触界面. 本文在介观结构上解释了固体界面与超声的相互作用, 对工业超声无损检测裂缝、缺陷及损伤有指导意义. 关键词： 超声无损检测 固体粗糙界面 非线性效应     

Detachment of stretched viscoelastic fibrils

New experimental results are presented about the final stage of failure of soft viscoelastic adhesives. A microscopic view of the detachment of the adhesive shows that after cavity growth and expansion, well adhered soft adhesives form a network of fibrils connected to expanded contacting feet which fail via a sliding mechanism, sensitive to interfacial shear stresses rather than by a fracture mechanism as sometimes suggested in earlier work. A mechanical model of this stretching and sliding failure phenomenon is presented which treats the fibril as a nonlinear elastic or viscoelastic rod and the foot as an elastic layer subject to a friction force proportional to the local displacement rate. The force on the stretched rod drives the sliding of the foot against the substrate. The main experimental parameter controlling the failure strain and stress during the sliding process is identified by the model as the normalized probe pull speed, which also depends on the magnitude of the friction and PSA modulus. In addition, the material properties, viscoelasticity and finite extensibility of the polymer chains, are shown to have an important effect on both the details of the sliding process and the ultimate failure strain and stress. Electronic supplementary material Appendix B is only available in electronic form at and are accessible for authorised users.     

Numerical simulation of micro-scratch tests for coating/substrate composites

In this paper the micro-scratch test is simulated by ANSYS finite element code for thin hard coating on substrate composite material system. Coulomb friction between indenter and material surface is considered. The material elastic-plastic properties are taken into account. Contact elements are used to simulate the frictional contact between indenter and material surfaces, as well as the frictional contact after the detachment of coating/substrate interfaces has taken place. In the case of coating/substrate interfaces being perfectly bonded, the distributions of interfacial normal stress and shear stress are obtained for the material system subjected to normal and tangential loading. In the case of considering the detachment of interfaces, the length of interfacial detachment and the redistribution of stresses because of interfacial detachments are obtained. The influences of different frictional coefficients and different indenter moving distances on the distributions of stresses and displacements are studied. In the simulation, the interfacial adhesion shear strength is considered as a main adhesion parameter of coating/substrate interfaces. The critical normal loading from scratch tests are directly related to interfacial adhesion shear strengths. Using the critical normal loading known from experiments, the interfacial adhesion shear strength is obtained from the calculation. When the interfacial adhesion shear strength is known, the critical normal loading is obtained for different coating thicknesses. The numerical results are compared with the experimental values for composite materials of thin TiN coating on stainless steel substrate.     

碳纳米管-聚乙烯复合材料界面力学特性分析

本文采用分子动力学模拟办法对碳纳米管-聚乙烯复合材料的界面力学特性进行了模拟和分析. 通过对单壁碳纳米管从无定形聚乙烯中抽出过程进行模拟, 研究了界面剪切应力随碳管滑移速度、聚乙烯分子链长和碳纳米管管径之间的变化关系, 并对界面的滑移机理进行了讨论. 模拟结果发现, 随着聚合物分子链长的增加, 界面临界剪切应力有显著增大, 而滑移剪切应力略显增加; 界面临界剪切应力和滑移剪切应力随着碳纳米管管径的增大而明显增加. 本文同时对界面应力的变化机理进行了模拟和讨论.     

Analysis of single-fiber pull-out from composites by using stress birefringence

During a fiber pull-out test, it is desirable to analyze the stress profiles along the embedded fiber directly within the same time scale as the normal pull-out tests. In the present study, the axial tensile stress profiles of the fiber in a model composite are measured during the single-fiber pull-out tests by using stress birefringence of the fiber. It is concluded from the analysis of the measured stress profiles that an effective radius of matrix, i.e. a radius defining the region of the matrix where the major deformation takes place, is not constant but is an increasing function of the interfacial shear stress. By incorporating the variable values of the effective radius of matrix into the shear-lag model, the axial tensile and the interfacial shear stress profiles are calculated. To accurately estimate the interfacial shear strength, the stress distribution along the embedded fiber and the variability of the effective radius of matrix should be taken into account instead of calculating the interfacial shear strength simply from the pull-out stress and the embedded length.     

Is there any contradiction between the stress and energy failure criteria in micromechanical tests? Part II. Crack propagation: Effect of friction on force-displacement curves

In micromechanical tests for estimating fiber-matrix interfacial properties, such as the pull-out and microbond tests, fiber debonding from a matrix is often accompanied by friction in debonded areas. In the present study, force-displacement curves, which are usually recorded in these tests, were modeled with taking interfacial friction into consideration. The friction stress was assumed, as a first approximation, to be constant across the interface. Two different approaches to interfacial failure were used: the shear-lag approach with a stress-based debonding criterion (the ultimate interfacial shear strength) and the linear elastic fracture mechanics approach using the critical energy release rate as a condition for crack propagation. The force-displacement curves derived from both models are in good agreement with each other and with experimental micromechanical data. It was shown that any pull-out and microbond experiment comprises four stages: (1) linear loading up to the point where debonding starts; (2) stable crack propagation with friction-controlled debonding; (3) catastrophic debonding; and (4) post-debonding friction. Stable crack propagation was shown to be controlled by both friction and release of residual thermal stresses. An algorithm for estimating both fiber-matrix adhesion and interfacial friction from the microbond and pull-out tests data has been proposed.     

Young’s modulus and Poisson’s ratio for seven-constant tetragonal crystals and nano/microtubes

In the paper, the elasticity theory was applied to consider the mechanical properties of rectilinearly anisotropic seven-constant tetragonal crystals and their cylindrically anisotropic nano/microtubes with and with no chiral angle, being the angle between the crystallographic symmetry axis and elongated tube axis. Pt is found that the number of crystals with negative Poisson’s ratio is the least for rectilinear anisotropy and is much larger for curvilinear anisotropy. With a nonzero chiral angle, all nano/microtubes can have negative Poisson’s ratio. The elastic problem on axial tension of cylindrical nano/microtubes is solved for radially inhomogeneous stresses: three normal stresses and one shear stress.     

Erosion damage in diamond coatings by high velocity sand impacts

For a diamond-coated component, the shear stresses at the coating–substrate interface, generated by solid particle impingement, are known to affect interfacial integrity. If these stresses are of sufficient magnitude, coating-debonding caused by interfacial crack propagation can be initiated, which can later lead to catastrophic failure of the coating. This paper describes a set of experiments conducted on CVD diamond coatings at a constant particle impingement velocity (250 m/s), using sieved silica sand varying in diameter from 125 to 500 µm. The objective of this work was to examine the influence of the stress field on the integrity of the coating by varying the depth at which the maximum shear stress occurred. Detailed studies of the coating failure time with respect to the normalized depth of maximum shear stress show that particle impacts generating a maximum shear stress at, or close to, the coating–substrate interface results in rapid debonding of the coating. Coatings thick enough to contain the maximum shear stress within the coating and away from the interface exhibit the longest life when subjected to solid particle impacts. The results are also compared to other erosion studies and the differences between them are explained.     

激光辐照热障涂层中平面应变问题的热弹性变分分析

 针对激光辐照热障涂层材料的平面应变问题，提出热障涂层热弹性分析的基本方程，对定常温度场给出级数形式解析解，并用最小余能原理和变分法分析了结构的热弹性应力场，研究了最大应力和界面应力的分布特征，并就一些物理参数的影响进行了讨论。结果表明，热障涂层的主要破坏因素为表面拉伸应力，界面应力相对较小，但在自由边界有集中现象，剥落应力大于剪切应力，是导致涂层破坏的重要原因。涂层厚度增加会改变厚度方向上的应力分布，界面应力向中心集中。     

基于滑动势能面的二维材料原子尺度摩擦行为的量化计算

近年来,二维材料优异的摩擦特性成为人们关注的焦点,然而目前缺乏理论上对其摩擦力进行快速、有效、精确的计算预测方法.本文提出采用密度泛函理论计算真实体系的滑动势能面,利用得到的"数值型势能面"替代传统的解析势函数,并结合Prandtl-Tomlinson模型,量化求解具有复杂形状势能面的真实二维材料体系的摩擦行为.基于该方法,揭示了原子力显微镜实验中观察到的石墨烯Moire纹超晶格结构的双周期"黏-滑"摩擦现象;理论预测了二维材料异质结构的层间超低摩擦现象,相对于同质材料,其静摩擦力和滑动摩擦力均成数量级降低,发现势能面起伏和驱动弹簧刚度均会影响层间相对滑动路径,进而对层间的摩擦行为产生影响.该方法同样可拓展到其他van der Waals作用主导的界面摩擦体系.