纳米金属丝拉伸破坏及其应变率效应

建立了适于研究纳米金属快速变形破坏过程的分子动力学模型,并对不同应变率工况下不同截面尺寸单晶镍纳米丝的零温单向拉伸破坏过程进行了分子动力学模拟.模拟得到各种纳米镍丝的应力-应变曲线、屈服应变、屈服强度、断裂强度和初始弹性模量,提出了纳米金属丝快速变形力学性能的应变率效应预测公式并加以验证.计算表明金属纳米丝的屈服应变与尺寸和应变率无关,屈服强度、断裂强度和弹性模量与应变率呈对数关系.     

FCC金属塑性屈服的尺度效应和应变率响应

对纳米尺度单晶铜的剪切变形进行了分子动力学（MD）模拟．模拟结果表明，单晶铜的剪切屈服应力随模型几何尺度的增大而降低，而随着应变率的增大而升高．基于位错形核理论，建立了一个修正的指数法则来描述面心立方（FCC）金属的尺度效应，该法则与较大尺度范围内（从纳米到毫米以上）的数值模拟结果以及实验数据都符合得比较好．另外，MD模拟中发现单晶铜存在一个临界应变率，当施加的应变率小于该值，剪切屈服应力几乎不随应变率变化而变化；当大于该值，剪切屈服应力会随着应变率的增加迅速升高．最后根据模拟的结果建立了单晶铜和单晶镍塑性屈服强度的应变率响应模型．     

含冷却孔镍基合金次级取向效应的应变梯度晶体塑性有限元研究

单晶镍基合金具有优异的耐高温、高强、高韧等性能, 这些力学性能受制造过程引入的次级取向和冷却孔的影响. 已有研究大多关注单孔薄板的变形机理和力学性能, 而工程中应用的往往是多孔薄板, 当前亟需阐明多孔的塑性滑移带变形机理、次级取向效应以及冷却孔引起的应变梯度效应. 文章采用基于位错机制的非局部晶体塑性本构模型对含冷却孔镍基单晶薄板的单拉变形进行了数值模拟. 此模型基于塑性滑移梯度与几何必需位错的关系引入了位错流动项, 因此可有效刻画非均匀变形过程中的应变梯度效应. 为了全面揭示含孔镍基薄板的次级取向效应, 系统研究了[100]和[110]取向(两种次级取向)下镍基薄板的单拉变形行为, 并重点探究了在两种次级取向下冷却孔数量对薄板塑性行为的影响. 此外, 还分析了镍基合金板变形过程中各个滑移系上分切应力变化、主导滑移系开动以及几何必需位错密度的演化过程, 并讨论了塑性滑移量及其分布特征对不同次级取向镍基合金板强度的影响. 研究表明, 单孔和多孔的[110]薄板抗拉强度均低于[100]薄板, 多孔薄板的塑性变形过程比单孔薄板更为复杂且受次级取向影响更大, 并且发生滑移梯度位置主要位于冷却孔附近以及塑性滑移带区域. 研究结果可为工程中镍基合金的设计和服役提供理论指导.      

考虑运动硬化的DD3镍基合金力学行为研究

详细介绍了镍基合金的晶体塑性本构模型,在Asaro大变形晶体塑性框架下,详细介绍了镍基合金的晶体塑性本构模型,在Asaro大变形晶体塑性框架下,引入了运动硬化规律,考虑了温度和应变率对晶体塑性变形的影响,通过针对每个滑移系考虑屈服准则和流动规律建立了晶体塑性模型. 对积分过程进行了推导,通过编写ABAQUS材料用户子程序(UMAT), 实现本构模型的有限元积分算法. 在此基础上模拟了DD3镍基单晶合金在单轴拉伸和循环载荷下的响应,并与实验数据进行了对比. 利用该模型可以很好地模拟镍基单晶所具有的各向异性特性,体现了镍基单晶在循环载荷作用下的拉-压不对称性.      

纳米铜丝尺寸效应的分子动力学模拟

采用EAM原子势函数对不同截面尺寸纳米铜丝拉伸性能进行了零温分子动力学模拟。研究表明截面变化对纳米丝拉伸性能有明显影响。由于表明原子弛豫，纳米丝存在表面张应力以及与之相平衡的内部应力。这种本征应力的存在是纳米丝尺寸效应的根源。纳米丝截面减小，则拉伸强度提高、屈服推迟、初始拉伸模量的软化程度增加。     

纳米尺度下切削过程的准连续介质力学模拟

采用准连续介质力学方法模拟了镍单晶体刀具在单晶铜工件上的切削过程,深入分析了切削过程中的能量演化?应力场变化和原子位移情况等因素.结合切削过程中位错滑移等塑性行为和原子径向分布理论,揭示了切屑产生的机理,证实了切削过程中已加工表面和体相晶体结构的非晶态变化是切屑产生的主要原因.通过对纳米切削过程不同阶段的模拟表明:刀具的耕犁作用下剪切带的形成和扩展是切屑形成的初始阶段;变质层的产生是纳米切削的中间阶段并构成了加工表面组织;储存在变形晶格中的变形能超过一定值时,晶格被打破,形成非晶态结构是切屑形成的最终阶段.     

结合有限元和机器学习优化镍金属纳米多孔结构的有效杨氏模量

纳米多孔材料相比于其宏观块材具有许多优异而独特的性能．纳米材料的这些性能来源于其特征尺寸及几何形状．因此，通过改变纳米多孔结构实现对其性能的有效调控可以促进它们的实际应用．本文基于表面本征应力模型和分子动力学模拟结果，构建纳米多孔结构的宏观模型，对镍金属纳米多孔结构的力学变形进行了有限元模拟，计算不同镍金属纳米多孔结构由于韧带表面应力产生的初始应变，并进一步计算其有效杨氏模量．为实现纳米多孔结构力学性能的优化，建立基于高斯过程的代理模型，该模型可以对构型的有效杨氏模量进行高精度预测，与有限元相比实现了7个数量级的加速计算．最后使用该模型对全设计域结构的有效杨氏模量进行预测，得到杨氏模量最大的构型并进行了有限元验证．本工作实现了纳米多孔结构的跨尺度模拟，并利用代理模型大幅提高了计算效率，为具有优异性能的纳米多孔材料的优化设计提供了方法框架．     

纳米狭缝孔道中毛细浸润现象的分子动力学模拟

纳米固体表面的润湿性对于控制和设计纳米流体器件十分关键．本文使用分子动力学模拟研究了不同固液界面相互作用强度、温度、矩形孔道深宽比（H/L）、梯形孔道上下底之比（U/D）以及表面粗糙度等参数对液体浸入纳米狭缝通道动态过程的影响．结果表明,液体浸入狭缝的完全润湿时间受固液相互作用强度和狭缝形状以及尺寸的影响;纳米狭缝孔道粗糙结构对液体的浸入有抑制作用,表面粗糙度越大,抑制作用越明显．本研究可为纳米流体器件的设计提供一定的模拟信息．     

纳米金刚石对电沉积镍基复合镀层微观结构及抗磨性能的影响

利用直流电沉积技术制备了纳米和微米镍镀层,以及纳米金刚石增强镍基复合镀层,考察了纳米金刚石颗粒对纳米及微米镍基质的表面形貌、微结构、硬度及磨损性能的影响．结果表明：引入纳米金刚石使得微米镍镀层的硬度和抗磨性能显著提高;但引入纳米金刚石对纳米镍镀层硬度的影响不大,对镀层的抗磨性能则反而产生不利影响．     

纳米材料力学行为的原子尺度模拟研究

对几何尺寸极小的纳米材料而言, 数值模拟是与实验测试同样有效的研究手段, 而且, 当材料特征尺寸更小、缺乏可用的测试系统时, 数值模拟可能是唯一的方法. 介绍了近年来纳米材料力学行为的原子尺度数值模拟研究方面的若干新进展, 重点综述了采用分子动力学模拟与第一原理计算对纳米材料的晶格不稳定性、理想强度、界面断裂、碳纳米管的力电特性和铁电纳米材料的力电特性等问题的研究结果. 总结介绍了纳米材料原子尺度模拟中一些实用的计算策略和方法, 并提出了若干需要进一步研究的问题.     

纳米薄膜润滑物理—数学模型及数值分析

基于润滑剂分子通常具有链状结构的事实，在分析润滑剂分子链长同膜厚关系的基础上，建立了纳米薄膜润滑物理模型，并利用含旋转量的流体力学运动方程得到了相应的Reynolds方程，同时对薄膜润滑Reynolds方程进行了数值计算，以考察特征长度对薄膜润滑状态参数的影响。结果表明，同相应的厚膜解相比，薄膜模型中润滑剂的粘度及承载能力均明显提高，且其提高幅度随着特征长度的增大而增大。根据润滑剂分子链长度确定的薄膜润滑区间以及膜厚－速度关系数值解同相应的试验结果一致。     

Effects of interfacial properties on the ductility of polymer-supported metal films for flexible electronics

Polymer-supported metal films as interconnects for flexible, large area electronics may rupture when they are stretched, and the rupture strain is strongly dependent upon the film/substrate interfacial properties. This paper investigates the influence of interfacial properties on the ductility of polymer-supported metal films by modeling the microstructure of the metal film as well as the film/substrate interface using the method of finite elements and the cohesive zone model (CZM). The influence of various system parameters including substrate thickness, Young’s modulus of substrate material, film/substrate interfacial stiffness, strength and interfacial fracture energy on the ductility of polymer-supported metal films is systematically studied. Obtained results demonstrate that the ductility of polymer-supported metal films increases as the interfacial strength increases, but the increasing trend is affected distinctly by the interfacial stiffness.     

An improved method for measuring velocity and concentration by thermo-anemometry in turbulent helium-air mixtures

 A hot wire/film probe is used with new operating conditions for measurements of velocity and concentration in helium/air mixtures. With the upstream wire much more overheated than the downstream film, the sensing elements behave almost independently and the calibration map is composed of clearly distinct iso-velocity and iso-concentration curves. This behaviour is largely explained by the difference in the heated elements’ diameters. Tests of the probe in a turbulent boundary layer with large density variations indicate very satisfactory measurements. The domain of use for the probe is considerably extended with these new operating conditions. Received: 8 January 1996/Accepted: 29 May 1996     

半共格界面铜镍双层膜力学差异机制纳观探析

为深入了解纳米金属多层膜在沉积法交替制备中, 因晶格失配制备出不同半共格界面的金属多层膜受载诱导的力学特性差异的机制，本文作者基于经典力学的分子动力学法，对半共格Cu基Ni膜和Ni基Cu膜两种界面结构的力学性能展开探析，揭示出多层膜半共格界面失配位错网与压痕诱导产生可动位错的相互作用规律. 研究发现: 铜镍双层膜半共格界面结构可有效提升力学性能，归因于铜镍半共格界面受载产生的柏氏矢量Shockley分位错的差异. Cu基Ni膜半共格界面上的失配位错网对压痕中产生的可动位错表现为排斥，有利于位错穿透半共格区域进入铜基中，对外表现为强化作用；Ni基Cu膜半共格界面上的失配位错网对压痕中产生的可动位错表现为吸引，阻碍位错穿透半共格区域进入镍基中，对外表现为软化作用，增强了材料抵抗变形的能力、耐磨性和韧性. 该性质差异可用Koehler提出的两种不同材料模量间镜像力理论解释. 此研究结果对铜镍多层膜作为涂层应用于微机电系统、海洋装备和航空航天等重大战略领域有着重要理论指导意义与借鉴价值.      

Lattice Boltzmann study of the interaction between a single solid particle and a thin liquid film

The isothermal single-component multi-phase lattice Boltzmann method(LBM) combined with the particle motion model is used to simulate the detailed process of liquid film rupture induced by a single spherical particle.The entire process of the liquid film rupture can be divided into two stages.In Stage 1,the particle contacts with the liquid film and moves into it due to the interfacial force and finally penetrates the liquid film.Then in Stage 2,the upper and lower liquid surfaces of the thin film are driven by the capillary force and approach to each other along the surface of the particle,resulting in a complete rupture.It is found that a hydrophobic particle with a contact angle of 106.7° shows the shortest rupture duration when the liquid film thickness is less than the particle radius.When the thickness of the liquid film is greater than the immersed depth of the particle at equilibrium,the time of liquid film rupture caused by a hydrophobic particle will be increased.On the other hand,a moderately hydrophilic particle can form a bridge in the middle of the liquid film to enhance the stability of the thin liquid film.     

Effect of inertia and gravity on the draw resonance in high-speed film casting of Newtonian fluids

The interplay between inertia and gravity is examined for Newtonian film casting in this study. Both linear and nonlinear stability analyses are carried out. Linear stability analysis indicates that while both inertia and gravity enhance the stability in film casting, inertia plays a more dominant role regarding the critical draw ratio. In contrast, the disturbance frequency is more sensitive to the effect of gravity. The nonlinear results show that at the critical draw ratio, the system oscillates harmonically, indicating the onset of a Hopf bifurcation. For a draw ratio above criticality, finite-amplitude disturbances are amplified, and sustained oscillation is achieved. It is found that the growth rate increases with draw ratio, but decreases with inertia and gravity, which suggests that initial transients tend to take longer to die out for a fluid with inertia and gravity. Transient post-critical calculations show that the nonlinearity can be effectively halted by inertia and gravity. The oscillation frequency (film-thickness amplitude) decreases (increases) with draw ratio. However, the film oscillates more frequently but less fiercely with stronger inertia and gravity effects. The rupture of the film is also examined, and is found to be delayed by inertia and gravity. Interestingly, although the oscillation amplitude is found to be weakest at the chill roll, it is at this location that the film tends to rupture first.     

Periodic cracking of films supported on compliant substrates

When a tensile strain is applied to a film supported on a compliant substrate, a pattern of parallel cracks can channel through both the film and substrate. A linear-elastic fracture-mechanics model for the phenomenon is presented to extend earlier analyses in which cracking was limited to the film. It is shown how failure of the substrate reduces the critical strain required to initiate fracture of the film. This effect is more pronounced for relatively tough films. However, there is a critical ratio of the film to substrate toughness above which stable cracks do not form in response to an applied load. Instead, catastrophic failure of the substrate occurs simultaneously with the propagation of a single channel crack. This critical toughness ratio increases with the modulus mismatch between the film and the substrate, so that periodic crack patterns are more likely to be observed with relatively stiff films. With relatively low values of modulus mismatch, even a film that is more brittle than the substrate can cause catastrophic failure of the substrate. Below the critical toughness ratio, there is a regime in which stable crack arrays can be formed in the film and substrate. The depth of these arrays increases, while the spacing decreases, as the strain is increased. Eventually, the crack array can become deep enough to cause substrate failure.     

硅表面电沉积MoS2薄膜及其微观摩擦性能研究

以单晶硅片为基片,采用电化学沉积工艺通过阴极还原硫代钼酸根制备MoS2薄膜,利用光学显微镜、扫描电子显微镜、X射线衍射仪、俄歇电子能谱仪以及原子力显微镜表征薄膜结构,并研究其微观摩擦磨损性能.结果表明:所制备的薄膜为纳米/亚微米厚度,表面光滑致密,结构为非晶态,由钼、硫和氧元素构成;微米厚度的薄膜表面粗糙度增加,薄膜易开裂,结合性差;沉积MoS2薄膜的硅表面的最小摩擦力约为原始硅表面的1/2;沉积MoS2可以使硅表面的粘着能减少50%左右,从而使其微观摩擦力降低.