Stone-Wales拓扑缺陷对石墨烯拉伸力学性能的影响

采用Tersoff势对含Stone-Wales(SW)拓扑缺陷的单层石墨烯薄膜的单向拉伸力学性能进行了分子动力学模拟,分别研究了SW拓扑缺陷对扶手椅型和锯齿型石墨烯拉伸力学性能及变形机制的影响.研究结果表明,单个SW缺陷对两种手性石墨烯薄膜的杨氏模量几乎无影响,而对薄膜的强度、应变等力学性能和变形破坏机制的影响与手性有...     

石墨烯辐照损伤及力学性能研究

石墨烯的加工和掺杂是其工程应用和性能开发的重要手段,离子辐照技术是实现上述目的的有效途径.利用分子动力学方法建立了硅离子辐照石墨烯和辐照后拉伸的数值模型.考虑辐照剂量、辐照能量和辐照角度这3个主要影响因素,研究了不同辐照条件下石墨烯的缺陷类型和数量,并分析了在辐照剂量影响下的拉伸破坏.结果表明:当辐照能量较小时,入射粒子会吸附在石墨烯表面.随着辐照能量的增大,入射粒子会穿透石墨烯而形成缺陷,当辐照能量到达一定值时,再无吸附原子.随着辐照剂量的增加,溅射原子和缺陷数目均增多,且缺陷类型以空位缺陷为主,其拉伸力学性能随着缺陷数量的增加而减小,二者近似成线性关系.辐照后石墨烯的拉伸破坏机理与完美石墨烯的有所不同,应力强化阶段明显缩短,缺陷带决定其起裂位置和断裂走向.      

缺陷对石墨烯摩擦性能影响的分子动力学研究

采用分子动力学方法模拟硅探针在空位缺陷和Stone-Wales(SW)缺陷石墨烯上的滑移过程,研究空位缺陷和SW缺陷对石墨烯摩擦力的影响.研究结果表明:两种缺陷石墨烯摩擦力大于完美石墨烯,空位缺陷使石墨烯界面势垒增大导致能量耗散增加,摩擦力增大;SW缺陷使石墨烯表面形成凸起,阻碍探针滑移,摩擦力增大.空位缺陷石墨烯平均摩擦力随缺陷浓度的增加而增加,Y向空位缺陷石墨烯平均摩擦力大于X向,这都是由空位陷处能量势垒和缺陷与探针切向作用距离共同决定的.SW2型缺陷石墨烯摩擦力大于SW1型,X向SW2型缺陷石墨烯摩擦力大于Y向SW2型,因为存在相邻五边形碳原子环结构的石墨烯表面更容易产生凸起,摩擦力较大.以上研究结果完善了缺陷石墨烯的摩擦机制,对设计和开发石墨烯微纳器件提够了理论依据和指导.     

灵芝孢子孢壁的弹性模量和硬度研究

采用纳米压痕技术和数值模拟研究灵芝孢子孢壁的弹性模量和硬度.利用原位纳米力学测试与分析系统,测试灵芝孢子孢壁的弹性模量和硬度.得到了载荷--位移曲线图和硬度、弹性模量随压痕深度变化的值.并用有限元方法模拟压痕过程,利用ANSYS软件,按照灵芝孢子孢壁和Berkovich压头的结构,建立了二维计算模型,得到纳米压痕的等效应力分布以及压痕过程中加载和卸载时的载荷--位移曲线.考察了摩擦、压头尖端半径对模拟结果的影响.结果显示:灵芝孢子孢壁的平均弹性模量为2.0GPa,硬度为0.13GPa.模拟结果在趋势上与实验结果有较好的吻合,与理论分析的载荷--位移关系基本一致.摩擦、压头尖端半径小于100nm时对模拟结果不会造成明显影响.研究结果为分析孢子的破壁机理提供必要参数.     

基于气压鼓泡法研究石墨烯力学性能

通常假设二维材料为连续介质薄膜,然后采用连续介质薄膜的研究方法进行二维材料力学性能研究,其中气压鼓泡法是一种主要测试方法．但实验观测发现,悬空石墨烯并非处于气压鼓泡测试分析模型中假设的固支边界条件,而是处于一种粘附边界条件：靠近孔壁边界处,有小部分材料通过范德华吸引粘附在基底柱形孔的侧壁上,而且粘附部分可以在极小载荷作用下剥离．这导致石墨烯悬空部分的实际半径大于基底孔半径,即鼓泡实验中的石墨烯是一种松弛薄膜,而非通常认为的预拉伸薄膜．通过有限元数值模拟研究发现,可基于含有名义松弛应变的鼓泡分析模型获得处于粘附边界条件下的石墨烯弹性模量．     

固体薄膜拉伸分叉行为的研究进展

薄膜材料被广泛应用到各个领域.柔性电子产品中大量使用薄膜组件和薄膜连接导线,在使用过程中会受到反复的拉伸、卷曲和折叠.薄膜在拉伸过程中发生的断裂及界面破坏是制约薄膜组件性能和广泛应用的重要因素,其元件和结构稳定性决定了产品的质量和使用寿命,因此,研究固体薄膜在拉伸载荷下的变形和断裂失效至关重要.本文着重从理论、实验和数值模拟三方面综述了国内外对薄膜拉伸分叉行为的研究情况,并提出薄膜基底结构在拉伸载荷下尚需解决的力学问题.     

含缺失原子单层石墨烯弛豫性能的分子动力学模拟

采用AIREBO势对单层的理想石墨烯与含缺失原子石墨烯的弛豫性能进行了分子动力学模拟,对模拟的石墨烯的表面形貌进行了分析对比,研究了石墨烯在弛豫过程中的动态平衡演化过程.模拟结果表明,理想的自由状态下,单层理想石墨烯并非完美的平面结构,边缘处呈现一定程度的起伏和褶皱;在原子空缺较大的情况下,石墨烯薄膜的起伏不但发生在边缘地带,而且在表面内部也出现了褶皱式起伏;空缺的大小对单层石墨烯薄膜弛豫的起伏高度有不同影响.     

拉扭耦合作用下柱形纤维与基底的界面黏附性能研究

受壁虎刚毛可逆黏附性能的启发,本文建立了单根弹性圆柱纤维与刚性基底黏附接触的理论和数值模型,同时考虑了拉伸和扭转载荷的耦合作用及纤维半径对界面黏附性能的影响.研究发现耦合载荷作用下柱形纤维同样存在一个临界半径,当纤维半径小于该临界尺寸时,界面应力达到均匀的理论强度分布,接触边界应力集中消失,出现缺陷不敏感现象;当纤维半径大于该临界尺寸时,界面以裂纹扩展而失效.在耦合载荷作用下纤维的临界半径小于纯拉伸而大于纯扭转时的临界尺寸,且该临界半径随着施加扭转载荷的增大而减小.表明在纯拉伸载荷下使界面黏附强度达到最优的柱形纤维,在拉伸和扭转载荷耦合作用下,由于界面失效形式的转变使界面易发生脱黏,并且界面脱黏时的拉脱力随着扭转载荷的增大而减小,理论和数值结果一致.本文结果进一步应用揭示了壁虎可以通过调控施加在其最小黏附单元上的载荷形式实现纯拉伸载荷下强黏附及耦合载荷下易脱黏的力学机制.     

用圆孔平台巴西圆盘确定岩石拉伸强度的非局部应力方法

对用圆孔平台巴西圆盘确定岩石拉伸强度的方法进行了研究.用有限元法分析了试件加载直径上的双向应力分布.由于加载直径靠近孔边处存在较大的拉伸应力梯度,如果以加载直径与中心圆孔相交点的最大拉伸应力来确定岩石的拉伸强度σt,拉伸强度的试验值会随着中心圆孔与圆盘半径之比r/R的增加而减小.采用非局部应力方法,考虑双向应力状态作用下发生破坏的Griffith强度准则的等效应力σG,在加载直径上选取材料特征尺寸,让σG"在特征尺寸上积分后取均值后得到岩石的拉伸强度σt.利用该方法得到的圆孔平台巴西圆盘测得的σt值不随r/R的变化而变化,其平均值大约为平台巴西圆盘测试值的1.23倍左右.     

FCC铝纳米压痕的多尺度模拟

采用准连续介质方法模拟面心立方(FCC)铝单晶薄膜在纳米压痕下产生的变形过程.分别用四种不同的压头宽度,得出载荷-位移响应曲线和应变能变化曲线,发现压头宽度越大,晶体产生塑性变形的临界载荷越大;临界载荷的大小和采用能量理论预测的大小基本一致;模拟过程中,观察到位错成核现象,了解到载荷-位移响应曲线的突降是由位错成核现象所引起,四种情况中压头载荷的降幅大致相同;最后分析了模型在原子层次下的变形机理.     

Effects of vacancy defect on the tensile behavior of graphene

Graphene is the strongest material but its performance is significantly weakened by vacancy defects. We use molecular dynamics simulations to investigate the tensile behavior of a graphene which contains a single vacancy defect. Our results suggest that because of the single vacancy, the fracture strength of graphene losses about 17.7%. The stress concentration around the vacancy defect leads to the destruction of nearby six-member rings structure, which forms the initial crack. The propagation direction of this crack in defective graphene is at an angle of 60° to the tensile direction initially, but then becomes perpendicular to the tensile direction.     

Harmonic model of graphene based on a tight binding interatomic potential

Like in many other materials, the presence of topological defects in graphene has been demonstrated to modify its behavior, thus enhancing features aimed at several technological applications, more specifically, its electronic and transport properties. In particular, pristine defect-free graphene has been shown to be of limited use for semiconductor-based electronics, whereas the presence of individual or cluster defect rings along grain boundaries hinders electron transport and introduce a transport gap, unveiling the possibility of novel electronic device applications based on the structural engineering of graphene-based materials. In this work, we present an atomic bondwise force-constant model from the tight binding potential by Xu et al. (1992), that accounts for the electron-mechanical coupling effects in graphene. First we verify that this computational scheme is capable of accurately predicting the defect energies and core structures of dislocation dipoles based on the theory of discrete dislocations of Ariza and Ortiz (2005). In order to demonstrate our ability to characterize the effect of patterned distributions of structural defects on the electronic structure of graphene, we present the electronic band structures and density of states curves of several defective graphene sheets.     

Green’s function-based multiscale modeling of defects in a semi-infinite silicon substrate

We have developed a Green’s function (GF) based multiscale modeling of defects in a semi-infinite silicon substrate. The problem—including lattice defects and substrate surface, i.e., an extended defect, at different length scales—is first formulated within the theory of lattice statics. It is then reduced and solved by using a scale-bridging technique based on the Dyson’s equation that relates a defect GF to a reference GF and on the asymptotic relationship of the reference lattice-statics GF (LSGF) to the continuum GF (CGF) of the semi-infinite substrate. The reference LSGF is obtained approximately by solving the boundary-value problem of a super-cell of lattice subject to a unit point force and under a boundary condition given by the reference CGF. The Tersoff potential of silicon, germanium and their compounds is used to derive the lattice-level force system and force constants and further to derive the continuum-level elastic constants (of the bulk silicon, needed in the reference CGF). We have applied the method to solve for the lattice distortion of a single vacancy and a single germanium substitution. We have further calculated the relaxation energy in these cases and used it to examine the interaction of the point defects with the (traction-free) substrate surface and the interaction of a single vacancy with a relatively large germanium cluster in the presence of the substrate surface. In the first case, the point defects are found to be attracted to the substrate surface. In the second case, the single vacancy is attracted to the germanium cluster as well as to the substrate surface.     

Mechanics of indentation for piezoelectric thin films on elastic substrate

Frictionless normal indentation problem of rigid flat-ended cylindrical, conical and spherical indenters on piezoelectric film, which is either in frictionless contact with or perfectly bonded to an elastic half-space (substrate), is investigated. Both conducting and insulating indenters are considered. With Hankel transform, the general solutions of the homogeneous governing equations for the piezoelectric layer and the elastic half-space are presented. Using the boundary conditions for a vertical point force or a point electric charge, and the boundary conditions on the film/substrate interface, the Green’s functions can be obtained by solving sets of simultaneous linear algebraic equations. The solution of the indentation problem is obtained by integrating these Green’s functions over the contact area with unknown surface tractions or electric charge distribution, which will be determined from the boundary conditions on the contact surface between the indenter and the film. The solution is expressed in terms of dual integral equations that are converted to a Fredholm integral equation of the second kind and solved numerically. Numerical examples are also presented. The comparison between two film/substrate bonding conditions is made. It shows that the indentation rigidity of the film/substrate system is lower when the film is in frictionless contact with the substrate. The effects of the Young’s modulus and Poisson’s ratio of the elastic substrate, indenter electrical condition and indenter prescribed electric potential on the indentation responses are presented.     

Effect of indenter tip radius on the load deflection behavior of thin plates

The effect of indenter radius on the load-deflection behavior of a clamped, thin isotropic and homogeneous plate is discussed. A depth-sensing nanoindenter was used to apply a transverse load to the plate center and measure the corresponding plate center deflections. The applied stress is assumed to be uniformly distributed over the contact area. This study shows that the central deflection of the plate is insensitive to small changes of indenter tip radius when the normalized indenter tip radius is smaller than about 0.10 (here, normalized indenter tip radius is defined as the ratio of the indenter tip radius to the plate radius). For these small normalized indenter tip radii, the indenter radius effect is the same in both the small (linear) deflection range and in the large (nonlinear) deflection range. Blunt indenter tips help to minimize material nonlinearity in the region of contact due to localized plastic deformation and/or microcracks, allowing geometrically nonlinear deflection data to be obtained in a less ambiguous manner.     

球形金属表面球磨制备石墨烯薄膜摩擦特性研究

采用球磨的方法实现了在钢球表面制备大面积连续的石墨烯薄膜,考察其随球磨时间变化,石墨烯薄膜在钢球表面的包裹程度、形貌变化、结构演变过程、结合性能及摩擦学性能. 研究表明:随着球磨时间的增加,石墨烯在钢球表面团聚减少,包裹更加均一,结构趋于有序;当球磨时间达到50 h时,在钢球表面形成分布均匀且大面积连续的石墨烯薄膜,使与含氢类金刚石碳薄膜组成配伍的平均摩擦系数从裸钢球的0.043降至0.022,磨痕深度和宽度都显著降低. 经胶带粘取100次或乙醇中超声清洗30 min后球磨制备石墨烯薄膜仍然粘附于钢球表面,在氩气环境下石墨烯薄膜表现出优于钢球的摩擦磨损性能.