Analysis of the entanglements in carbon nanotube fibers using a self-folded nanotube model

Carbon nanotube (CNT) fibers have shown superb mechanical properties, and have high potential to be used as reinforcements in multifunctional composites. CNT entanglements always exist in CNT fibers and play a crucial role in affecting their mechanical properties. In this study, the CNT entanglement is modeled as two connecting self-folded CNTs (SFCNTs). At large aspect ratios, a CNT is energetically favorable to be self-folded due to the van der Waals interactions between different parts of the CNT. The geometrical characteristics of the SFCNTs, such as the critical length for self-folding as well as the critical effective width and length, are investigated by using both an exact theoretical model and an approximate theoretical model. The tensile properties of the SFCNTs have been examined by using both the approximate theoretical model and atomistic simulations. Good agreements are achieved in the results of these two approaches.     

碳纳米管/碳纤维增强复合材料层合板低速冲击响应和破坏的数值模拟

碳纳米管/碳纤维增强复合材料（carbon nanotube/carbon fibre reinforced plastic,CNT/CFRP）是一种多尺度复合材料,比传统CFRP有更好的综合性能和更广阔的应用前景。对CNT/CFRP在低速冲击下的响应和破坏进行了数值模拟研究。首先,基于先前的研究通过引入基体增韧因子、残余强度因子并改进损伤耦合方程,建立了新的FRP动态渐进损伤模型;然后,利用新建立的本构模型并结合黏结层损伤模型,对4种碳纳米管含量的增韧碳纤维增强树脂基复合材料层合板在5个能量下的冲击实验进行了数值模拟;最后,将模拟结果与文献中的相关实验结果进行了比较,并讨论了冲击速度的影响。结果表明:新建立的FRP本构模型能够预测CNT/CFRP层合板在低速冲击载荷作用下的响应、破坏过程和分层形貌,模拟得到的载荷-位移曲线和破坏形貌与实验吻合较好;冲击速度会影响CNT/CFRP层合板拉伸和压缩破坏的比例,相同的冲击能量下,更大的冲击速度会造成更多的拉伸破坏。     

Multi-Scale Experiments and Interfacial Mechanical Modeling of Carbon Nanotube Fiber

The multi-scale deformation and interfacial mechanical behavior of carbon nanotube fibers with multi-level structures are investigated by experimental and theoretical methods. Multi-scale experiments including uniaxial tensile testing, in situ Raman spectroscopy, and scanning electron microscopy are conducted to measure the mechanical response of multi-level structures within the fiber under tension. A two-level interfacial mechanical model is then presented to analyze the interfacial bonding strength of mesoscopic bundles and microscopic nanotubes. The evolution characteristics of multi-scale deformation of the fiber are described based on experimental characterization and interfacial strength analysis. The strengthening mechanism of the fiber is further studied. Comprehensive analysis shows that the property of multi-level interfaces is a critical factor for the fiber strength and toughness. Finally, the method of improving the mechanical properties of fiber-based materials is discussed. The result can be used to guide multi-level interface engineering of carbon nanotube fibers and fiber-based composites to produce high performance materials.     

Coarse-grained potentials of single-walled carbon nanotubes

We develop the coarse-grained (CG) potentials of single-walled carbon nanotubes (SWCNTs) in CNT bundles and buckypaper for the study of the static and dynamic behaviors. The explicit expressions of the CG stretching, bending and torsion potentials for the nanotubes are obtained by the stick-spiral and the beam models, respectively. The non-bonded CG potentials between two different CG beads are derived from analytical results based on the cohesive energy between two parallel and crossing SWCNTs from the van der Waals interactions. We show that the CG model is applicable to large deformations of complex CNT systems by combining the bonded potentials with non-bonded potentials. Checking against full atom molecular dynamics calculations and our analytical results shows that the present CG potentials have high accuracy. The established CG potentials are used to study the mechanical properties of the CNT bundles and buckypaper efficiently at minor computational cost, which shows great potential for the design of micro- and nanomechanical devices and systems.     

Nonlinear viscoelastic multi-scale repetitive unit cell model of 3D woven composites with damage evolution

Three-dimensional (3D) textile composites have great potential applications to aircrafts and high speed vehicles because of the high strength/weight ratios and the capabilities of manufacturing complex, net-shape preforms. This paper reports the nonlinear viscoelastic responses and damage mechanisms of one kind of 3D textile composites, named as 3D orthogonal woven composite (3DOWC) under quasi-static tensile loading based on a micro/meso-scale repetitive unit cells (RUCs) model. In the RUCs model, the resin is described with a nonlinear viscoelastic material and the fibers/tows with an elastic material. The damage initiation and propagation in resin are simulated by the post-damage constitutive models with maximum principal theory failure criteria. The fibers/tows impregnated with resin are defined by elastic transverse-isotropic material model with ultimate strengths failure of ‘expanded smeared crack’ both along and perpendicular to fibers/tows axis direction. The engineering parameters and ultimate strengths of homogenized fibers/tows filled with matrix in meso-RUCs model are transferred from the numerical analysis of the micro-RUCs. The results are compared with experimental and theoretical values of RUC deformation and damage initiation and propagation under monotonic axial loading. The methodology of establishing the nonlinear visco-elastic multi-scale model of 3D textile composites without introducing the real fabric architecture in finite element analyses is explained. With the multi-scale RUCs model, the mechanical behaviors of other kinds of 3D textile composites can also be predicted.     

岩石紧凑拉伸断裂过程及其尺寸效应的三维数值模拟

采用最近开发的三维岩石破裂过程分析软件RFPA3D模拟单边裂纹紧凑拉伸断裂过程。试验中五个不同尺寸的岩样具有相同的力学性质参数分布,模拟结果得到了裂纹扩展中的应力场、位移场和声发射的空间分布以及单边裂纹扩展贯通的过程。单边裂纹拉伸断裂的路径是一个复杂的空间三维曲面,三维裂纹比二维裂纹更为复杂。分析了岩石试样的峰值强度和试样尺寸之间的关系。随着岩样尺寸的增加,峰值强度逐渐减小,并且延性破坏特征更加明显,模拟结果满足岩石的尺寸效应规律。最后模拟了三组不同均匀性的试样拉伸破坏过程,结果表明细观上的非均匀性对岩石尺寸效应有很大影响,随着非均匀性的增加,岩石宏观强度随之提高,即使在均匀材料中一样存在尺寸效应。     

The deformation of the front of a 3D interface crack propagating quasistatically in a medium with random fracture properties

One studies the evolution in time of the deformation of the front of a semi-infinite 3D interface crack propagating quasistatically in an infinite heterogeneous elastic body. The fracture properties are assumed to be lower on the interface than in the materials so that crack propagation is channelled along the interface, and to vary randomly within the crack plane. The work is based on earlier formulae which provide the first-order change of the stress intensity factors along the front of a semi-infinite interface crack arising from some small but otherwise arbitrary in-plane perturbation of this front. The main object of study is the long-time behavior of various statistical measures of the deformation of the crack front. Special attention is paid to the influences of the mismatch of elastic properties, the type of propagation law (fatigue or brittle fracture) and the stable or unstable character of 2D crack propagation (depending on the loading) upon the development of this deformation.     

Dynamic and buckling analysis of polymer hybrid composite beam with variable thickness

This work deals with a study of the dynamic and buckling analysis of polymer hybrid composite(PHC) beam. The beam has variable thickness and is reinforced by carbon nanotubes(CNTs) and nanoclay(NC) simultaneously. The governing equations are derived based on the first shear deformation theory(FSDT). A three-phase HalpinTsai approach is used to predict the mechanical properties of the PHC. We focus our attention on the effect of the simultaneous addition of NC and CNT on the vibration and buckling analysis of the PHC beam with variable thickness. Also a comparison study is done on the sensation of three impressive parameters including CNT, NC weight fractions, and the shape factor of fillers on the mechanical properties of PHC beams,as well as fundamental frequencies of free vibrations and critical buckling load. The results show that the increase of shape factor value, NC, and CNT weight fractions leads to considerable reinforcement in mechanical properties as well as increase of the dimensionless fundamental frequency and buckling load. The variation of CNT weight fraction on elastic modulus is more sensitive rather than shear modulus but the effect of NC weight fraction on elastic and shear moduli is fairly the same. The shape factor values more than the medium level do not affect the mechanical properties.     

Interaction between edge dislocations and amorphous interphase in carbon nanotubes reinforced metal matrix nanocomposites incorporating interface effect

Dislocations mobility and stability in the carbon nanotubes (CNTs)-reinforced metal matrix nanocomposites (MMNCs) can significantly affect the mechanical properties of the composites. However, current processing techniques often lead to the formation of coated CNT (amorphous interphase exists between the reinforcement and metal matrix), which have large impact upon the image force exerting on dislocations. Even though the importance of the interphase zone formed in metal matrix composites has been demonstrated by many studies for elastic properties, the influence of interphase on the local elastoplastic behavior of CNT-reinforced MMNCs is still an open issue. This paper puts forward a three-phase composite cylinder model with new boundary conditions. In this model, the interaction between edge dislocations and a coated CNT incorporating interface effect is investigated. The explicit expressions for the stress fields and the image force acting on an edge dislocation are proposed. In addition, plastic flow occurring around the coated reinforcement is addressed. The influences of interface condition and the material properties of coated CNT on the glide/climb force are clearly analyzed. The results indicate that the interface effect becomes remarkable when the radius of the coated reinforcement is below 10 nm. In addition, different from the traditional particles, the coated CNT attracts the adjacent edge dislocations, causing pronounced local hardening at the interface between the interphase and the metal matrix under certain conditions. It is concluded that the presence of the interphase can have a profound effect on the local stress field in CNT-reinforced MMNCs. Finally, the condition of the dislocations stability and the equilibrium numbers of dislocations at a given size grain are evaluated for considering the interface effect.     

A new Monte Carlo model for predicting the mechanical properties of fiber yarns

Understanding the complicated failure mechanisms of hierarchical composites such as fiber yarns is essential for advanced materials design. In this study, we developed a new Monte Carlo model for predicting the mechanical properties of fiber yarns that includes statistical variation in fiber strength. Furthermore, a statistical shear load transfer law based on the shear lag analysis was derived and implemented to simulate the interactions between adjacent fibers and provide a more accurate tensile stress distribution along the overlap distance. Simulations on two types of yarns, made from different raw materials and based on distinct processing approaches, predict yarn strength values that compare favorably with experimental measurements. Furthermore, the model identified very distinct dominant failure mechanisms for the two materials, providing important insights into design features that can improve yarn strength.     

COHESIVE ZONE MODELING OF INTERGRANULAR CRACKING OF INTERMETALLIC COMPOUNDS IN SOLDER JOINTS

为研究焊锡接点金属间化合物微结构对其微观-宏观力学行为的影响,采用Voronoi图算法构造了金属间化合物的晶粒尺度几何模型,通过在晶粒界面配置内聚力界面单元,提出了模拟金属间化合物晶粒界面裂纹起裂、扩展与连通的有限元数值模拟方法。基于该方法,研究了晶粒形状和晶粒界面缺陷对晶界微开裂模式和整体响应的影响,研究了金属间化合物微结构对焊锡接点强度和破坏模式的影响。结果表明,晶粒形状对整体强度影响不大,但对微裂纹开裂模式有影响。当考虑晶界随机缺陷时,强度较低的晶粒界面对整体强度影响较大。金属间化合物层的厚度对焊锡接点强度和破坏模式均有影响,而金属间化合物与焊料界面的粗糙度主要影响焊锡接点的破坏模式。     

一种考虑界面相物性影响的界面单元法

界面是由复杂的界面相简化而成的,界面破坏实际是界面相材料的破坏。数值计算为了方便,如经典模型和内聚力模型等,都把很薄的界面相作无厚度化处理。导致只能考虑界面的面力,而无法考虑界面相内的应力(平行于界面方向的应力)。使界面失效准则先天性地排除了界面相内部应力的影响,从界面相材料失效机理的角度来看这是不够严谨的。本文将界面相材料等效为一种弹性连续体,由界面本构关系推导得到了一种新的界面单元。该单元具有界面参数易确定、对界面相物性可以进行等效描述等优点。通过商用有限元软件ABAQUS和用户子程序UEL实现了数值分析,并与直接物理模型的数值模拟结果进行对比,证明了本方法的简便及准确性。通过对不同界面相厚度结构的进一步分析,探讨了本文方法的可行范围。     

Cooperative deformation of carboxyl groups in functionalized carbon nanotubes

Functionalized carbon nanotubes have tremendous potential for nanotechnology applications such as in the fabrication of polymeric carbon fibers. However, approaches to design carbon nanotube structures by using functional groups as glue and carbon nanotubes as stiff building blocks to reach superior mechanical strength and toughness at the fiber level with limited amount of materials remains poorly understood. Inspired by the outstanding mechanical properties of spider silk, here we present a bio-inspired structural model of carbon nanotube based fibers connected by weak hydrogen bonds (H-bonds) formed between functional carboxyl groups as the molecular interface. By applying shear loading, we study how the deformation of H-bonds in functional groups is affected by the structural organization of the carboxyl groups, as well as by the geometry of constituting carbon nanotubes. The analysis of H-bond deformation fields is used to compute the extent of significant deformation of inter-CNT bonds, defining a region of cooperativity. We utilize an exponential function (exp (?x/ξ)) to fit the deformation of H-bonds, with the cooperative region defined by the parameter ξ, and where a higher value of ξ represents a weaker exponential decay of displacements of carboxyl groups from the point where the load is applied. Hence, the parameter ξ characterizes the number of carboxyl groups that participate in the deformation of CNTs under shear loading. The cooperativity of deformation is used as a measure for the utilization of the chemical bonds facilitated by the functional groups. We find that for ultra-small diameter CNTs below 1 nm the external force deforms H-bonds significantly only within a relatively small region on the order of a few nanometers. We find that the mechanical properties of carbon nanotube fibers are affected by the organization of H-bonds in functional carboxyl groups. Both, the grouping of functional groups into clusters, and a specific variation of the clustering of functional groups along the CNT axis are shown to be potential strategies to improve the cooperativity of deformation. This allows for a more effective utilization of functional groups and hence, larger overlap lengths between CNTs in fibers. The effect of structural organization of functional groups is not only significant in very small diameter CNTs, but also in larger diameter CNTs as they are most commonly used for engineering applications. Notably larger-diameter CNTs naturally show a larger cooperative deformation range. Our model can be applied to other functional groups attached to CNTs, and could in principle also include strong bonds such as covalent or ionic bonds, or other weak bonds such van der Waals forces or dipole–dipole interactions.     

A theory of plasticity for carbon nanotube reinforced composites

Carbon nanotubes (CNTs) possess exceptional mechanical properties, and when introduced into a metal matrix, it could significantly improve the elastic stiffness and plastic strength of the nanocomposite. But current processing techniques often lead to an agglomerated state for the CNTs, and the pristine CNT surface may not be able to fully transfer the load at the interface. These two conditions could have a significant impact on its strengthening capability. In this article we develop a two-scale micromechanical model to analyze the effect of CNT agglomeration and interface condition on the plastic strength of CNT/metal composites. The large scale involves the CNT-free matrix and the clustered CNT/matrix inclusions, and the small scale addresses the property of these clustered inclusions, each containing the randomly oriented, transversely isotropic CNTs and the matrix. In this development the concept of secant moduli and a field fluctuation technique have been adopted. The outcome is an explicit set of formulae that allows one to calculate the overall stress-strain relations of the CNT nanocomposite. It is shown that CNTs are indeed a very effective strengthening agent, but CNT agglomeration and imperfect interface condition can seriously reduce the effective stiffness and elastoplastic strength. The developed theory has also been applied to examine the size (diameter) effect of CNTs on the elastic and elastoplastic response of the composites, and it was found that, with a perfect interface contact, decreasing the CNT radius would enhance the overall stiffness and plastic strength, but with an imperfect interface the size effect is reversed. A comparison of the theory with some experiments on the CNT/Cu nanocomposite serves to verify the applicability of the theory, and it also points to the urgent need of eliminating all CNT agglomeration and improving the interface condition if the full potential of CNT reinforcement is to be realized.     

Coupled experiments and simulations of microstructural damage in wood

In this paper, we explore ways to couple experimental measurements with the numerical simulations of the mechanical properties of wood. For our numerical simulations, we have adopted a lattice approach, where wood fibers or bundles of wood fibers are modeled as discrete structural elements connected by a lattice of spring elements. Element strength and stiffness properties are determined from bulk material properties. Damage is represented by broken lattice elements, which cause both stiffness and strength degradation. The modeling approach was applied to small specimens of spruce subjected to transverse uniaxial tension, and mode I transverse splitting. The model was found to be good at predicting the load-deformation response of both notched and unnotched specimens, including the post-peak softening response. In addition, the damage patterns predicted by the model are consistent with those observed in the experiments.     

2D-C/SiC复合材料的单轴拉伸力学行为及其强度

通过单调拉伸和循环加卸载试验, 研究了平纹编织C/SiC复合材料的损伤演化过程及其应力-应变行为. 结果表明, 残余应变、卸载模量和外加应力的关系曲线与拉伸应力-应变曲线具有类似的形状. 基于剪滞理论和混合率建立了材料的损伤本构关系和强度模型, 分析计算表明, 残余应变主要由裂纹张开位移和裂纹间距决定, 而卸载模量主要由界面脱粘率决定; 材料的单轴拉伸行为主要由纵向纤维束决定, 横向纤维对材料的整体模量和强度贡献较小. 理论模拟结果与试验值吻合较好.      

利用结构基因法研究非线性周期性板结构的等效力学性能

非线性周期性板结构是一类在智能复合材料领域具有巨大应用潜力的结构,因其构成材料的非线性特性,以及结构中经常包含增强纤维、肋板和空洞等复杂微结构导致的材料几何非线性,利用常规的有限元方法进行建模和分析较为困难.本文提出了一种结构基因法,通过提取非线性周期性板结构的最小模型单元作为其结构基因,将异质周期性板结构等效为均质板结构,便捷地求解了非线性周期性板结构的微观力学性能和整体等效力学性能.算例表明,结构基因方法可用来分析复杂非线性复合材料结构问题,计算结果精度足够,为复合材料微观力学研究提供了有价值的参考.     

Multiscale mechanics of noncovalent interface in graphene oxide layered nanocomposites

Noncovalent interfaces play a vital role in inelastic deformation and toughening mechanisms in layered nanocomposites due to their dynamical recoverability. When interfacial engineering is applied to design layered nanocomposites, shear-lag analysis is usually implemented to evaluate the capability of interfacial loading transfer. Here, we introduce a multiscale shear-lag model that correlates macroscale mechanical properties with the molecular mechanisms to quantify the effects of interfacial configuration in graphene oxide(GO) layered nanocomposites. By investigating the mechanical responses of commensurate and incommensurate interfaces, we identify that the commensurate interface exhibits a pronounced size effect due to the nucleation and propagation of interfacial defects, whereas the incommensurate interface displays uniform deformation. Our predictions are further validated through large-scale molecular dynamics simulations for GO layered nanocomposites. This work demonstrates how size effects and interfacial configurations can be exploited to fabricate layered nanocomposites with superior mechanical properties despite relying on weak noncovalent interfaces.     

杨木的动态力学性能

应用分离式Hopkinson压杆（SHPB）研究了干、湿速生杨木在高应变率加载条件下的动态力学性能,并同准静态压缩实验的结果进行了比较,论述了干、湿杨木在高应变率载荷条件下破坏的机制。结果表明:杨木的应力应变曲线与多孔固体相似,经历弹性、屈服以及致密3个阶段;冲击后,干杨木试样纤维因胞壁坍塌而压实,湿杨木试样由于胞管内水的作用而产生垂直于纤维轴向的拉应力,使纤维沿轴向相互分离,并且应变率对杨木的力学性能的影响明显。     

A single degree of freedom ‘lollipop’ model for carbon nanotube bundle formation

Current carbon nanotube (CNT) synthesis methods include the production of ordered, free-standing vertically aligned arrays, the properties of which are partially governed by interactions between adjacent tubes. Using material parameters determined by atomistic methods, here we represent individual CNTs by a simple single degree of freedom ‘lollipop’ model to investigate the formation, mechanics, and self-organization of CNT bundles driven by weak van der Waals interactions. The computationally efficient simple single degree of freedom model enables us to study arrays consisting of hundreds of thousands of nanotubes. The effects of nanotube parameters such as aspect ratio, bending stiffness, and surface energy, on formation and bundle size, as well as the intentional manipulation of bundle pattern formation, are investigated. We report studies with both single wall carbon nanotubes (SWCNTs) and double wall carbon nanotubes (DWCNTs) with varying aspect ratios (that is, varying height). We calculate the local density distributions of the nanotube bundles and show that there exists a maximum attainable bundle density regardless of an increase in surface energy for nanotubes with given spacing and stiffness. In addition to applications to CNTs, our model can also be applied to other types of nanotube arrays (e.g. protein nanotubes, polymer nanofilaments).