基于不同探针作用下石墨烯边界效应的摩擦调控

石墨烯作为一种固体润滑剂,广泛应用于微纳机械设备中. 尽可能地减少石墨烯的摩擦是提高器件性能、延长器件寿命的关键措施. 采用改变石墨烯表面作用区域的方法对石墨烯与探针尖端的摩擦进行了研究. 利用锥形探针和球形探针测量了石墨烯与SiO₂/Si基底的边界位置及到石墨烯中心区域之间的平均摩擦力. 结果表明:对于单层石墨烯,在锥形探针的作用下,石墨烯中心区域的平均摩擦力明显大于其边界区域处的平均摩擦力;而在球形探针的作用下,石墨烯的平均摩擦力随所选区域的变化不明显. 对于多层石墨烯,在两种探针作用下,石墨烯的平均摩擦力随所选区域的变化都不明显.      

基于分子动力学方法的多层石墨烯超滑失效机理分析

本文作者采用混合势函数(Lennard-Jones势和REBO势),基于Verlet算法动态模拟了金刚石探针(100)与多层石墨烯间的压入和滑动摩擦过程,分析了不同压深下多层石墨烯的摩擦力及平均摩擦系数变化的特点,统计了不同压深下的层间键合作用、层内断键数量以及实际原子接触面积,阐述了多层石墨烯超滑失效的机理.结果表明:压深对多层石墨烯间的超滑失效有着重要影响,探针压深增加导致的摩擦力振幅上升与悬空石墨烯压缩应变增加产生的影响非常相似;6.1(A)是石墨烯超滑失效的临界压入深度值,压深小于6.1(A)时,石墨烯有着明显的超滑特性,且摩擦力变化周期不受压深的影响,并等于石墨烯晶格常数;压深大于6.1(A)后,摩擦力变化完全失去周期性,探针在滑动中需要克服的势垒急剧上升,摩擦力显著增大,超滑明显失效.当压深为6.1(A)时,石墨烯层间开始出现键合作用,层内也出现断键现象,且随压深的增加越加剧烈,层内的断键和层间键的形成是引起石墨烯超滑失效和摩擦力突变的主要原因,而实际原子接触面积与此突变的相关性很小.     

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.      

含缺陷双层石墨烯的纳米压痕模拟研究

石墨烯具有独特的力学、电学性能,被誉为是具有战略意义的新材料,具有广泛的应用前景. 目前生产的石墨烯含有各种缺陷,相较于完美石墨烯,其仍有较大应用价值. 因此有必要研究和掌握缺陷对石墨烯性能的影响,以便在目前的生产技术下,推动其工业化应用. 采用Tersoffff 势来模拟C—C 共价键的相互作用,Lernnard-Jones 势来模拟非成键碳原子之间相互作用力,基于分子动力学模拟了金刚石压头压入含缺陷双层石墨烯的纳米压痕过程,讨论了Lernnard-Jones 势函数的截断半径最佳值以及得到了典型的载荷-位移曲线. 重点探讨了Stone-Thrower-Wales、空位(包括单空位和双空位缺陷) 以及圆孔缺陷当位置不同和数目不同时对石墨烯力学性能的影响. 得出结论:薄膜中心存在缺陷时,破坏强度下降幅度特别明显. 空位缺陷在压头半径范围内存在时,临界载荷与缺陷与薄膜中心的距离成线性关系;缺陷数目越多,其杨氏模量、破坏强度等就越低. 圆孔缺陷数目在压头范围外达到一定浓度后会使石墨烯的力学性质显著降低. 本文结论也说明石墨烯结构稳定,对小缺陷不敏感,缺陷石墨烯仍具有较好的性能和使用价值.      

石墨烯在金刚石基体表面的纳米摩擦学行为研究

采用热化学气相沉积法(Thermal Chemical Vapor Deposition,TCVD)和机械剥离法分别制备了单层和少层石墨烯并转移至MPCVD制备的多晶金刚石基体表面,利用原子力显微镜研究了大气环境下石墨烯在金刚石基体上的纳米摩擦和磨损性能. 研究结果表明:单层和少层石墨烯在金刚石基体上具有良好的减摩作用,摩擦系数分别为0.03和0.014. 然而,由于石墨烯和金刚石表面之间的物理吸附作用较弱,其摩擦力会略高于SiO₂/Si基体表面石墨烯的摩擦力. 随扫描速度升高,金刚石表面的单层与少层石墨烯的摩擦力的变化可以分为自然对数正比上升,基本保持不变以及黏性阻尼增加三个阶段. 在磨损试验中,TCVD法制备和转移石墨烯的过程中产生的缺陷和污染物降低了单层石墨烯的耐磨性能,而机械剥离的少层石墨烯因为无缺陷的石墨烯晶体结构在金刚石基体上展现了优异的耐磨特性. 本研究可为以金刚石为基体的石墨烯固体润滑剂使用提供理论基础.      

bcc-Fe刃型位错偶极子的动力学过程模拟

用分子动力学方法模拟了bcc单晶铁中滑移面为(011)晶面、柏氏矢量b-=±[100]的刃型位错偶极子吸引至湮灭的动力学过程.模拟结果显示:沿[100]晶向滑移的正刃型位错穿越Peierls势垒的方式为滑移面上方芯原子沿[111]晶向滑移,滑移面下方芯原子沿[111]晶向滑移;芯原子滑移方向分别偏转为[111]和[111]晶向,同时芯能量以格波形式释放.统计了位错运动速度和Peierls势垒随时间或两位错距离的变化.     

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.      

石墨烯/TiO2陶瓷薄膜的制备及其摩擦学性能研究

采用溶胶-凝胶技术制备石墨烯/TiO_2陶瓷薄膜,用场发射扫描电镜(FESEM)对其表面形貌进行表征,用X射线衍射(XRD)、紫外可见漫反射(UV-vis)对其组成成分进行分析,利用高速往复式摩擦磨损试验仪考察石墨烯/TiO_2陶瓷薄膜的表面摩擦学性能.试验表明:石墨烯存在于陶瓷膜表面及层间;陶瓷薄膜经过热处理后,石墨烯并未发生氧化.陶瓷薄膜具有良好的减摩特性,其摩擦系数可低于0.1;随石墨烯含量上升,摩擦系数呈降低趋势;同时其耐磨性良好,36 000次往复摩擦后,陶瓷薄膜保持其完整性.     

基于电泳法的石墨烯涂层制备与摩擦学性能研究

采用电泳沉积方法在硅基体上制备石墨烯涂层,研究了不同电压对石墨烯涂层表面形貌、微观结构与摩擦学性能的影响,并在往复式球盘摩擦磨损试验机上研究了石墨烯涂层在不同载荷(1~9 N)下的摩擦学性能,采用扫描电子显微镜、能谱仪、光学显微镜、拉曼光谱仪和X射线光电子能谱仪分析石墨烯涂层的表面形貌、结构特征、磨损表面形貌及石墨烯结构成分的变化.结果表明:石墨烯涂层可将硅基体的表面摩擦系数从0.6降至0.1;在低压(15~60 V)条件下电泳制备的石墨烯涂层具有更加致密的微观结构,表面承载能力强,减摩性能优异.本研究中揭示了基于电泳法制备的石墨烯涂层作为固体润滑涂层应用的可行性.     

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.     

褶皱与晶界耦合作用对石墨烯断裂行为的影响

由CVD方法制备的石墨烯含有大量的晶界,通常还带有许多褶皱,本文通过分子动力学方法研究了具有褶皱和晶界的石墨烯 平面拉伸断裂行为,结果显示,在垂直晶界方向,褶皱能够显著提高小角度双晶石墨烯的断裂应力,断裂应力增幅最 大约为50%,褶皱对断裂应力的影响随晶界角的增大减弱,导致双晶石墨烯断裂应力对晶界角不敏感,只略低于单晶石墨 烯,和实验结果完全吻合;在沿晶界方向,褶皱对双晶石墨烯断裂应力影响不明显. 另外,褶皱可以显著提高双晶石墨烯的断 裂应变,增幅最大约为100%. 增强机制归纳主要如下:通过面外变形,褶皱可以部分释放晶界5-7环中C---C键的预拉伸变形, 提高双晶石墨烯的断裂应力;褶皱可以降低相邻5-7环之间相互作用,导致断裂应力对晶界角不敏感;在拉伸作用下,褶皱被部分 拉平,这可以显著降低C---C键面内拉伸变形,导致断裂应变显著增大. 本研究为准确理解多晶石墨烯断裂行为提供重要帮助.      

Measurements of turbulent inclined plane dual jets

Measurements of mean velocities, flow direction, velocity fluctuations and Reynolds shear stress were made with a split film probe of hot wire anemometer to investigate the interactions created by two air jets issuing from two identical plane inclined nozzles. The reverse flow was detected by using the split film probe and observed by flow visualization. Experimental results with an inclined angle of 9° are presented in the paper. Some experimental results with an inclined angle of 27° are presented to investigate the effect of inclination on the flow field.Mean velocities approach self-preservation in both the converging region and the combining region. Velocity fluctuations and Reynolds shear stress approach self-preservation in the combining region only. The spreads of jet and the square of the decay of maximum mean velocity increase linearly as the distance from the nozzle exit increases.List of symbols D nozzle width - h nozzle height - J momentum of jet - J ₀ momentum of jet at nozzle exit - M mass flow rate - M ₀ mass flow rate at nozzle exit - S nozzle spacing - U, V mean velocities in the X and Y axis respectively - U _m maximum axial velocity - U ₀ axial velocity at nozzle exit - u, v velocity fluctuations in the X and Y axis respectively - u, v r.m.s. of u and v - Reynolds shear stress - X, Y Cartesian coordinates - X _m , Y _m coordinates at the location of maximum axial velocity - y _0.5 distance from the location of maximum axial velocity to the location where the velocity is half of maximum axial velocity - inclined angle - yY/S - Reynolds stress correlation coefficient - C.P combining point - max maximum value - M.P merging point - o nozzle exit plane - V.C vortex center     

Failure modes of specimens containing surface flaws under cyclic torsion

Turbine-generator shafts are often subjected to a complex transient torsional loading. Such a torsional loading may initiate yielding at the outer radius of the shaft or in the fillets. The methods for predicting turbine-shaft fatigue life due to transient loading depent upon the mode of crack growth from an undetected crack. The most common location for the existence of a crack is the fillets or shoulders of the shaft. Specimens were designed from AISI 4340 steel with two diametrically opposed flat surfaces. Initial defect orientations of 0 deg, 45 deg and 90 deg with respect to the sepcimen axis on the fillet were studied. The specimens were subjected to cyclic torsion with zero mean torque and with a torque amplitude necessary to cause yielding at the outer radius of the specimen. When initial defects were aligned with a plane of maximum shear stress (0 deg and 90 deg), the cracks propagated along that plane. For 45-deg defects (aligned to a plane of maximum tensile stress) the crack still propagated along the plane of maximum shear. However, the number of cycles to initiate and to propagate the crack to failure for 45-deg defects were (two to three times) larger than those for 0-deg and 90-deg defects. Mode II and Mode III crack-growth rates were measured from specimens containing 0-deg and 90-deg defects. It was found that the crack-growth rate in Mode II was higher than in Mode III. However, all the specimens failed due to reduction of the net cross section, mostly attributed to Mode III crack growth. Similar results were obtained from specimens of turbine-shaft material (A469 steel), and 2024 aluminum with different rolling directions. Fatigue-crack-growth rates in Mode III were measured from circumferentially notched bar. They were found to be a unique function of ΔK _III alternating stress intensity in Mode III. It was found that the mechanism of crack growth is produced by the formation and linkage of elongated cavities at the crack tip.     

Multiscale diffusion method for simulations of long-time defect evolution with application to dislocation climb

In many problems of interest to materials scientists and engineers, the evolution of crystalline extended defects (dislocations, cracks, grain boundaries, interfaces, voids, precipitates) is controlled by the flow of point defects (interstitial/substitutional atoms and/or vacancies) through the crystal into the extended defect. Precise modeling of this behavior requires fully atomistic methods in and around the extended defect, but the flow of point defects entering the defect region can be treated by coarse-grained methods. Here, a multiscale algorithm is presented to provide this coupling. Specifically, direct accelerated molecular dynamics (AMD) of extended defect evolution is coupled to a diffusing point defect concentration field that captures the long spatial and temporal scales of point defect motion in the presence of the internal stress fields generated by the evolving defect. The algorithm is applied to study vacancy absorption into an edge dislocation in aluminum where vacancy accumulation in the core leads to nucleation of a double-jog that then operates as a sink for additional vacancies; this corresponds to the initial stages of dislocation climb modeled with explicit atomistic resolution. The method is general and so can be applied to many other problems associated with nucleation, growth, and reaction due to accumulation of point defects in crystalline materials.