Study on critical rake angle in nanometric cutting

Molecular dynamics (MD) simulations of nanometric-cutting copper are conducted to study the critical rake angle during the cutting process. A new approach based on the maximum displacement of atoms in cutting direction is proposed to estimate the chip formation in MD simulation. It is found that the minimum rake angle for chip formation is ?65^°–(?70^°) and the subsurface deformations of copper are mostly the dislocation and stacking faults. Three-dimensional simulation results show that the effective rake angle of stagnation region is constant with the same depth of cut. According to the limited depth of cut of copper can be achieved, the available minimum tool edge radius is suggested to be not less than 10?nm.     

Molecular dynamics simulation of subsurface deformed layers in AFM-based nanometric cutting process

Three-dimensional molecular dynamics simulations of AFM-based nanometric cutting monocrystalline copper with pin tool radius of 0.713 nm are performed to investigate the effect of uncut chip thicknesses (0.1805 nm, 0.361 nm, 0.5415 nm, 0.722 nm, 0.9025 nm, 1.0875 nm, and 1.268 nm) on the depth of subsurface deformed layers. The EAM potential and Morse potential are utilized respectively to compute the interactions between workpiece atoms, the interactions between workpiece atoms and tool atoms. The single-atom potential energy variations of the workpiece atoms within the subsurface regions during the cutting process are obtained and analyzed through a deformation criterion to determine the deformation behaviors of subsurface atoms. The simulation results reveal that the depth of subsurface deformed layers is affected by the AFM pin tool's rake angle. At each uncut chip thickness, the AFM pin tool presents different negative rake angles, consequently different degrees of deformation in the subsurface take place.     

AFM针尖纳米切削晶向和切削方向影响的分子动力学

"建立了AFM针尖切削单晶铜的三维分子动力学模型,研究了工件材料不同晶向和刀具切削方向对切削过程中工件材料变形的影响．采用EAM势计算工件原子之间的作用,采用Morse势计算刀具原子之间的作用．模拟结果表明工件材料晶向和切削方向对纳米切削过程有显著影响．沿[110]方向切削比[100]方向切削产生的切屑结合更紧密,切削工件材料(110)晶向比切削工件材料(100)晶向产生的切屑体积更小,工件材料变形区域更小．研究了工件材料晶向和切削方向组合的不同纳米切削过程中系统势能变化情况．"     

Study of AFM-based nanometric cutting process using molecular dynamics

Three-dimensional molecular dynamics (MD) simulations are conducted to investigate the atomic force microscope (AFM)-based nanometric cutting process of copper using diamond tool. The effects of tool geometry, cutting depth, cutting velocity and bulk temperature are studied. It is found that the tool geometry has a significant effect on the cutting resistance. The friction coefficient (cutting resistance) on the nanoscale decreases with the increase of tool angle as predicted by the macroscale theory. However, the friction coefficients on the nanoscale are bigger than those on the macroscale. The simulation results show that a bigger cutting depth results in more material deformation and larger chip volume, thus leading to bigger cutting force and bigger normal force. It is also observed that a higher cutting velocity results in a larger chip volume in front of the tool and bigger cutting force and normal force. The chip volume in front of the tool increases while the cutting force and normal force decrease with the increase of bulk temperature.     

基于桥域理论的Cu单晶纳米切削跨尺度仿真研究

桥域方法是一种典型的跨尺度仿真研究方法.基于桥域理论,本文分析了原子和连续介质耦合区域的处理问题,即在耦合区采用不同的权重计算系统的能量,通过Lagrange乘子法对原子和连续介质位移进行约束.采用桥域方法,建立了单晶Cu米纳切削的跨尺度仿真模型,获得了单晶Cu纳米切削的材料变形机理.同时,研究了不同切削速度对纳米切削过程和原子受力分布的影响,仿真结果表明:随着切削速度的提高,切削区原子所受的力值增大,切屑变形系数减小,已加工表面变质层厚度增加.本文基于桥域理论,实现了Cu单晶纳米切削跨尺度的建模和仿真, 关键词： 桥域法 纳米切削 单晶Cu 切削速度     

A numerical study of residual stress induced in machined silicon surfaces by molecular dynamics simulation

Residual stresses in machined surface are regarded as a critical factor affecting the quality and service life of components. However, little research has been conducted to reveal the formation of residual stresses as well as the relation between machining conditions and residual stresses at the nanometric scale. In this study, residual stresses in machined surfaces of monocrystalline silicon are computed based on molecular dynamics simulation. An orthogonal machining configuration is adopted, and diamond cutting tools are used. The numerical approach developed is able to reveal stress evolution during and after machining, as well as in-depth residual stress distributions. The results indicate that the material stresses are stabilized within a manageable amount of computation time, and the in-depth normal stress along the tool moving direction has a more dynamical and significant pattern compared with other stress components. Meanwhile, the effects of depth of cut and tool rake angle are investigated. It is found that the increase of depth of cut results in the decrease of maximum tensile residual stress on the machined surfaces and the increase of maximum compressive residual stress underneath the surface. Similar observations are observed when the tool rake angle changes from positive to negative. It is believed that the more negative tool rake angles or the larger depths of cut induce a more drastic phase transformation to the machined surfaces, and this makes the in-depth residual stress distributions more compressive.     

刃型位错形成对面心立方金属Cu体积的影响

使用分子动力学方法,采用嵌入原子势（EAM）,在0K下模拟了面心立方金属Cu单晶的刃型位错,研究了刃型位错产生对晶体体积的影响．模拟结果表明,无论使用推入还是抽出原子层的方法获得刃型位错,平衡状态时刃型位错的存在使晶体体积增大．     

Molecular dynamics simulation on elastoplastic properties of the void expansion in nanocrystalline copper

Influences of different factors on the elastic-plastic properties of nanocrystalline copper containing a void are studied by the molecular dynamics method. The radius of the circular plate is 30a, while the radius of the void is 5a (a is 0.3615 nm for the lattice constant of bulk copper). The effects of crystal orientation, the void ellipticity, loading rate, and temperature of nanocrystalline copper are discussed. The elastic-plastic deformation of nanocrystalline under inner pressure is investigated in this research. The plastic zone is determined according to the dislocation nucleation from the edge of the void. The simulation results show that there are different deformation mechanisms under different crystal orientations, and the nanocrystalline copper can be strengthened by changing the void shape, decreasing the loading rate, and lowering the temperature. And the plastic zone initiation and growth are further explained. The change of different conditions has a great influence on plastic zone.     

In-situ transmission electron microscopy observations and molecular dynamics simulations of dislocation-defect interactions in ion-irradiated copper

An in-situ transmission electron microscopy straining technique has been used to investigate the dynamics of dislocation-defect interactions in ion-irradiated copper and the subsequent formation of defect-free channels. Defect removal frequently required interaction with multiple dislocations, although screw dislocations were more efficient at annihilating defects than edge dislocations were. The defect pinning strength was determined from the dislocation curvature prior to breakaway and exhibited values ranging from 15 to 175 MPa. Pre-existing dislocations percolated through the defect field but did not show long-range motion, indicating that they are not responsible for creating the defect-free channels and have a limited contribution to the total plasticity. Defect-free channels were associated with the movement of many dislocations, which originated from grain boundaries or regions of high stress concentration such as at a crack tip. These experimental results are compared with atomistic simulations of the interaction of partial dislocations with defects in copper and a dispersed-barrier-hardening crystal plasticity model to correlate the observations to bulk mechanical properties.     

Multiscale simulations of damage of perfect crystal Cu at high strain rates

We use the molecular dynamics code, large-scale atomic/molecular massively parallel simulator (LAMMPS), to simulate high strain rate triaxial deformation of crystal copper to understand void nucleation and growth (NAG) within the framework of an experimentally fitted macroscopic NAG model for polycrystals (also known as DFRACT model). It is seen that void NAG at the atomistic scales for crystal copper (Cu) has the same qualitative behaviour as the DFRACT model, albeit with a different set of parameters. The effect of material temperature on the nucleation and growth of voids is studied. As the temperature increases, there is a steady decrease in the void NAG thresholds and close to the melting point of Cu, a double-dip in the pressure–time profile is observed. Analysis of this double-dip shows disappearance of the long-range order due to the creation of stacking faults and the system no longer has a face centred cubic (fcc) structure. Molecular dynamics simulation of shock in crystal Cu at strain rates high enough to cause spallation of crystal Cu are then carried out to validate the void NAG parameters. We show that the pre-history of the material affects the void nucleation threshold of the material. We also simulate high-strain-rate triaxial deformation of crystal Cu with defects and obtain void NAG parameters. The parameters are then used in a macroscale hydrodynamic simulation to obtain spallation threshold of realistic crystal Cu. It is seen that our results match experimental results within the limit of 20% error.     

Molecular dynamics investigations on polishing of a silicon wafer with a diamond abrasive

During the final stages of polishing silicon wafers, much of the interactions between silicon and diamond abrasive takes place at the silicon asperities. These interactions, leading to material removal, were investigated in a MD simulation of polishing of a silicon wafer with a diamond abrasive under dry conditions. Simulations were conducted with silicon asperities of different geometries, different abrasive configurations, and polishing speeds. Under the conditions of polishing, the silicon atoms from the asperities were found to bond chemically to the surface of the diamond abrasive. Continued transverse motion of the diamond abrasive (relative to the silicon asperity) leads to tensile pulling, necking, and ultimate separation of the silicon asperity material instead of conventional material removal in polishing (chip formation) involving cutting/ploughing, which takes place in the absence of chemical bonding between the abrasive and the asperity material. This phenomenon has not been reported previously in the literature. The thrust and cutting forces initially increase due to the increase in the number of asperity atoms affected finally reaching a maximum. This is followed by a decrease of these forces due to tensile pulling and formation of individual strings followed by ultimate separation or breakage of the final string. The ratio of thrust force (F _z ) to the cutting force (F _x ), i.e. |(F _z /F _x )| was found to increase continuously to a maximum of ～0.8 followed by continuous decrease to ～0.25. This is in contrast to a more or less constant value of ～2 in the case of tools with rounded radii or tools with large negative rake angles, where material is removed in the form of chips ahead of the tool. Three regions of the asperity have been identified that are useful in the development of a phenomenological model for polishing that enables computation of material removal rates: (1) the region directly in front of the abrasive for which the probability of the removal of an asperity atom is close to unity, (2) the distant region where this probability is nearly zero, and (3) an intermediate region from which the probability of removal is close to half.     

Ultrasonic excitation affects friction interactions between food materials and cutting tools

In the food industry, ultrasonic cutting is used to improve separation by a reduction of the cutting force. This reduction can be attributed to the modification of tool–workpiece interactions at the cutting edge and along the tool flanks because of the superposition of the cutting movement with ultrasonic vibration of the cutting tool. In this study, model experiments were used to analyze friction between the flanks of a cutting tool and the material to be cut. Friction force at a commercial cutting sonotrode was quantified using combined cutting–friction experiments, and sliding friction tests were carried out by adapting a standard draw-off assembly and using an ultrasonic welding sonotrode as sliding surface. The impact of material parameters, ultrasonic amplitude, and the texture of the contacting food surface on friction force was investigated. The results show that ultrasonic vibration significantly reduces the sliding friction force. While the amplitude showed no influence within the tested range, the texture of the contact surface of the food affects the intensity of ultrasonic transportation effects. These effects are a result of mechanical interactions and of changes in material properties of the contact layer, which are induced by the deformation of contact points, friction heating and absorption heating because of the dissipation of mechanical vibration energy.     

Numerical investigations of the effect of oblique impact on particle deformation in cold spraying by the SPH method

In this study, a systematic examination of the oblique impacting of copper particles in cold spraying was conducted by using the smoothed particle hydrodynamics (SPH) method compared to the Lagrangian method. 3D models were employed owing to the asymmetric characteristic of the oblique impacting. It is found that in the oblique impact, the additional tangential component of particle velocity along the substrate surface could create a tensile force and decrease the total contact area and bonding strength between the particle and the substrate. The simulation results compare fairly well to the experiment results. Meanwhile, the asymmetric deformation can result in the focus of the shear friction on a small contact zone at one side, which may rise the interfacial temperature and thus facilitate the occurrence of the possible shear instability. Therefore, there probably exists an angle range, where the deposition efficiency may be promoted rather than the normal angle. Moreover, the particle deformation behavior simulated by the SPH method is well comparable to that simulated by the Lagrangian method and the experimental results, which indicates the applicability of the SPH method for simulating the impact process in cold spraying besides the previously used Arbitrary Lagrangian Eulerian (ALE) method.     

Investigation into layers formed by selective transfer CMP mechanisms with atomic force microscope

To understand mechanisms of chemical mechanical planarization (CMP), an atomic force microscope (AFM) was used to characterize polished layer surfaces formed by selective transfer after a set of polishing experiments. It is know that in the process of friction of two materials and in the presence of own lubricants, wear phenomenon itself manifests as a transfer of material from an element of a friction couple on the other, this phenomenon being characteristic to the selective transfer process. A selective transfer can be safely achieved in a friction couple, if there is a favorable energy, and in the presence of relative movement, if in the friction area is a material made by copper and the lubricant is adequate (glycerin or special lubricant). The forming selective layer on the contact surfaces makes that the friction force to be very low because of the structure formed by selective transfer. To optimize the CMP process, one needs to obtain information on the interaction between the slurry abrasive particles (with the size range of about 30–70 nm) and the polished surface. To study such interactions, we used AFM. Surface analysis of selective layer using the AFM revealed detailed surface characteristics obtained by CMP. Studying the selective layer CMP, of which the predominated one is copper (in proportion of over 85%), we found that the AFM scanning removes the surface oxide layer in different rates depending on the depth of removal and the pH of the solution. Oxide removal happens considerably faster than the copper CMP removal from the selective layer. This is in agreement with generally accepted models of copper CMP. It was found that removal mechanisms depend on the slurry chemistry, potential per cent of oxidizer, and the applied load. This presentation discusses these findings. Both load force and the friction forces acting between the AFM tip and surface during the polishing process were measured. One big advantage of using the AFM tip (of radius about 50 nm) as abrasive silica particle is that we can measure forces acting between the particle-tip and the surface being polished. Here, we report measurement of the friction force while scratching and polishing. The correlation between those forces and removal rate is discussed.     

Theoretical Strength of Face-Centred-Cubic Single Crystal Copper Based on a Continuum Model

The constitutive relation of single crystal copper based on atomistic potential is implemented to capture the nonlinear inter-atomic interactions. Uniaxial loading tests of single crystal copper with inter-atomic potential finite-element model are carried out to determine the corresponding ideal strength using the modified Born stability criteria. Dependence of the ideal strength on the crystallographic orientation is studied, and tension- compression asymmetry in ideal strength is also investigated. The results suggest that asymmetry for yielding strength of nano-materials may result from anisotropic character of crystal instability. Moreover, the results also reveal that the critical resolved shear stress in the direction of slip is not an accurate criterion for the ideal strength since it could not capture the dependence on the loading conditions and hydrostatic stress components for the ideal strength.     

单晶硅纳米切削中C–C键断裂对金刚石刀具磨损的影响

本文基于分子动力学方法模拟金刚石刀具纳米切削单晶硅, 从刀具的弹塑性变形、C–C键断裂对碳原子结构的影响以及金刚石刀具的石墨化磨损等方面对金刚石刀具的磨损进行分析, 采用配位数法和6元环法表征刀具上的磨损碳原子. 模拟结果表明: 在纳米切削过程中, 金刚石刀具表层C–C键的断裂使其两端碳原子由sp³杂化转变为sp²杂化, 同时, 表面上的杂化结构发生变化的碳原子与其第一近邻的sp²杂化碳原子所构成的区域发生平整, 由金刚石的立体网状结构转变为石墨的平面结构, 导致金刚石刀具发生磨损; 刀具表面低配位数碳原子的重构使其近邻区域产生扭曲变形, C–C键键能随之减弱, 在高温和高剪切应力的作用下, 极易发生断裂; 在切削刃的棱边上, 由于表面碳原子的配位严重不足, 断开较少的C–C键就可以使表面6 元环中碳原子的配位数都小于4, 导致金刚石刀具发生石墨化磨损.     

超声振动对光学玻璃加工的锯切力特征研究

超声振动辅助方法已在各种硬脆性材料的加工工艺中得以应用,其优异的加工能力和效果已得到广泛证明。本研究中通过采集有无超声振动条件下锯切光学玻璃的平均锯切力以及单颗金刚石磨粒划擦实验下的力信号,对不同工艺条件下的平均锯切力、单颗磨粒受力特征进行分析。同时通过扫描电镜观察对应力信号下工件与工具加工后表面形貌,进一步通过超声振动下材料去除机理解释超声振动对锯切力影响。结果表明：与传统锯切工艺相比,超声振动辅助使得单颗磨粒划擦过程中的受力降低引起平均锯切力的降低;超声振动改变普通锯切下材料的去除方式;同时可使工具保持良好的锯切状态,降低光学玻璃材料的锯切力比,改善其可加工性。     

Molecular dynamics simulation of the interaction between a mixed dislocation and a stacking fault tetrahedron

A high number-density of nanometer-sized stacking fault tetrahedra are commonly found during irradiation of low stacking fault energy metals. The stacking fault tetrahedra act as obstacles to dislocation motion leading to increased yield strength and decreased ductility. Thus, an improved understanding of the interaction between gliding dislocations and stacking fault tetrahedra are critical to reliably predict the mechanical properties of irradiated materials. Many studies have investigated the interaction of a screw or edge dislocation with a stacking fault tetrahedron (SFT). However, atomistic studies of a mixed dislocation interaction with an SFT are not available, even though mixed dislocations are the most common. In this paper, molecular dynamics simulation results of the interaction between a mixed dislocation and an SFT in face-centered cubic copper are presented. The interaction results in shearing, partial absorption, destabilization or simple bypass of the SFT, depending on the interaction geometry. However, the SFT was not completely annihilated, absorbed or collapsed during a single interaction with a mixed dislocation. These observations, combined with simulation results of edge or screw dislocations, suggest that defect-free channel formation in irradiated copper is not likely by a single dislocation sweeping or destruction process, but rather by a complex mix of multiple shearing, partial absorption and defect cluster transportation that ultimately reduces the size of stacking fault tetrahedra within a localized region.     

超精抛光中边缘效应对材料去除量的影响

 传统环抛加工一般将工件整个包围在抛光盘内,加工之后虽然可以获得较好的工件表面,但是需耗费较多的时间,生产效率较低。针对这种情况,借助PPS快速抛光机床,依据Preston公式,对露出抛光盘的工件部分,即对所谓的边缘效应进行研究,用新的表面模型表示非线性压强分布,合理地避开了线性模型造成的压强负值问题。并且对工件材料去除量进行仿真计算,建立了新的去除模型,得出了偏心距、工件半径和抛光盘转速比值对材料去除量的影响。根据此模型,选择适当的偏心距和转速比对工件进行加工,可获得较好面型。     

Subsurface deformation in copper single crystals during reciprocal sliding

The deformation surface pattern generated on the faces of a copper single crystal loaded by a compression force and simultaneously sliding over the counterbody surface has been studied. The samples under study are copper single crystals with different orientations of the compression axis, which are grown by the Bridgman method. The study of the friction of single crystals with the orientations [110] and [ $ \bar 1 $ 11] has revealed that the shear systems whose action manifests itself on side faces are localized near the friction zones. The density of traces formed in this process decreases with the distance from the butt-end. The [110] single crystal has regions of higher density near the butt-end. Different patterns of shear on the side faces of [ $ \bar 1 $ 11] single crystals, resulting from the friction and uniaxial compressions, have been observed: they consist in the absence of deformation macrobands during friction.