单晶铜纳米切削过程的研究

采用分子动力学三维模型研究单晶铜纳米切削过程，工件原子间相互作用力和工件与刀具原子间相互作用力采用Morse势计算．通过分析切削过程中瞬间原子图像、切削力、单位切削力和轴向切削力与切向切削力比值。发现在整个切削过程中有位错产生，在加工表面发生弹性恢复，但未发生切屑体积的改变，切屑以原子团方式去除，单位切削力和轴向切削力与切向切削力的比值比传统切削时大得多．单晶铜纳米切削过程是位错在晶体中运动产生的塑性变形．     

刀尖圆弧半径对单晶铜纳米切削过程影响的分子动力学分析

采用分子动力学方法对不同刀尖圆弧半径时在纳米级尺度下切削加工单晶铜表面的过程进行分子动力学建模、计算与分析,研究不同刀尖圆弧半径对单晶铜纳米切削过程中微观接触区域原子状态和作用力变化的影响规律.研究结果发现:在单晶铜纳米切削过程中,切削作用力、位错及位错发射等缺陷随着切削厚度或刀尖圆弧半径的增大而增加;在相同切削厚度,相同切削距离下,刀尖圆弧半径越大,在刀具前方堆积的切屑体积越小.此外,在切削距离为1 nm时,切削作用力发生突变;在切削距离1 nm到2 nm时,可以明显看到随切削距离的增加,刀尖圆弧半径越小,切削作用力上升幅度越大.在切削距离为3.5 nm时,切削作用力基本保持稳定波动,其主要原因是位错等缺陷的产生引发作用力的波动.     

金刚石刀具单点切削单晶硅加工表面特性

本文利用超精密机床对单晶硅进行了斜切及车削实验,采用拉曼光谱仪测量单晶硅材料切削表面的损伤,利用高斯和洛伦兹分布拟合拉曼光谱得到单晶硅表面相变层厚度及残余应力信息．结果表明,单晶硅切削表面与磨削、纳米划擦表面不同,除了非晶相外,测不到其他高压相．随着切削厚度的增大,单晶硅表面非晶层的厚度和表层的残余应力也会相应增加．较大的切削厚度使得残余应力变得不均匀,最终导致单晶峰退简并分裂成2个或3个峰．一般单晶硅的塑性车削生成表面由于切削厚度相对较小,其表面非晶层相对较薄,表面存在轻微残余压应力．当车削生成表面的切削厚度较大时,表面有脆性凹坑,非晶层相对较厚,残余压应力较大．车削过程是对已加工表面的切削,由于已加工表面非晶硅的存在,采用较高的切削速度可以增加切削区域温度,提高单晶硅表面非晶层的塑性,可加工出更好的光学表面．     

单晶硅(111)晶面纳米压痕过程分子动力学仿真及实验

为了研究脆性单晶材料单晶硅（111）晶面微观机械特征,应用分子动力学,对压痕过程进行仿真分析．本文应用平均势能和径向分布函数相结合方法对压痕过程进行考察．仿真结果表明,工件在压头附近的晶格结构发生变化．在仿真过程中通过确定工件内部的分界线来表明住错传播运动;在压痕结束后工件自身弛豫过程变形区域弹性恢复大约27％．应用Hysitron公司的Triboindenter纳米原位压痕仪进行压痕实验,并把实验得到的材料压痕折合模量与分子动力学仿真计算结果进行比较,结果表明仿真的误差率小于31％．     

滞后型切削颤振诊断技术的研究

着重讨论了滞后型切削颤振的诊断原理和诊断方法。理论分析和试验结果证明，滞后型切削颤振系统的稳定性和切削力信号Ｆｙ（ｔ）相对于振动加速度信号ｙ（ｔ）的相位差ρ存在某种一一对应的关系。因此，可以通过测量切削过程中切削力信号Ｆｙ（ｔ）相对于振动加速度信号ｙ（ｔ）的相位差ρ的大小来诊断生产现场中发生的颤振是否属于滞后型颤振。试验在普通车床上进行。     

切削过程传递函数辨识的新方法

本文提出一种切削过程传递函数辨识的新方法,即用输入脉冲响应位移使切削过程传递函数从切削系统中解耦来测量内调制动态切削力系数.讨论了提高测量信噪比的可行方法,用指数窗函数压缩切削力测量中的噪声,其带来的误差是可以忽略的.最后示出了不同切削参数下动态切削力系数的测量值,并进行了简要的讨论.     

用切削力的频数差对切削颤振进行早期预报

本文提出一种预报切削颤振的新方法,它利用切削力在幅值域内的频数差作预报参数,可以在颤振孕育过程的初期进行预报,预报的及时性好,它对切削过程中力的随机波动不敏感,且切削条件变化对控制门限值无影响,预报的准确性高。     

切削用量对切削振动影响的实验研究

针对钛合金进行干式车削实验,通过单因素实验法,研究了切削用量中切削速度、进给量和切削深度单独变化对切削振动的影响.研究结果表明:随着切削速度的上升,切削振动加速度先上升后下降再上升;随着进给量变大,切削振动加速度也变大;切削振动加速度随着切削深度的增大而增大,当切削深度达到某个限度时,切削振动加速度开始减小.     

机床切削时的振动分析

切削时机床产生的振动对加工过程和工件的加工质量以及机床连接特性都有很大影响,而且还会影响生产效率。因此。减少机床振动的产生,对控制产品的质量非常关键。本文对机床切削加工时产生振动的各种原因进行了分析,分析了机床振动对产品加工质量造成的影响,提出了防止和减小机床振动的各种有力措施。     

数控切削过程中切削力对加工变形影响的研究

通过对切削力的分析,建立了数控车削铝合金的数学模型．再通过对残余应力的分析,结合所得的切削力模型,建立了切削力和残余应力的数学模型,为数控切削加工变形提供了理论研究依据．     

Early Stage of Oxidation on Titanium Surface by Reactive Molecular Dynamics Simulation

Understanding of metal oxidation is very critical to corrosion control, catalysis synthesis, and advanced materials engineering. Metal oxidation is a very complex phenomenon, with many different processes which are coupled and involved from the onset of reaction. In this work, the initial stage of oxidation on titanium surface was investigated in atomic scale by molecular dynamics (MD) simulations using a reactive force field (ReaxFF). We show that oxygen transport is the dominant process during the initial oxidation. Our simulation also demonstrate that a compressive stress was generated in the oxide layer which blocked the oxygen transport perpendicular to the Titanium (0001) surface and further prevented oxidation in the deeper layers. The mechanism of initial oxidation observed in this work can be also applicable to other self-limiting oxidation.     

Molecular Dynamics of Drying-Induced Structural Transformations in a Single Nanocellulose

Nanocellulose is attracting attention in the field of materials science as a sustainable building block. Nanocellulose-based materials, such as films, membranes, and foams, are fabricated by drying colloidal dispersions. However, little is known about how the structure of a single nanocellulose changes during the complex drying process. Here, all-atom molecular dynamics simulations and atomic force microscopy is used to investigate the structural dynamics of single nanocellulose during drying. It is found that the twist morphology of the nanocellulose became localized along the fibril axis during the final stage of the drying process. Moreover, it is shown that conformational changes at C6 hydroxymethyl groups and glycoside bond is accompanied by the twist localization, indicating that the increase in the crystallinity occurred in the process. It is expected that the results will provide molecular insights into nanocellulose structures in material processing, which is helpful for the design of materials with advanced functionalities.     

Surface Effect on Phase Transformation of Single Crystal NiTi Shape Memory Alloys Studied by Molecular Dynamics Simulation

Surface effect on phase transformation of single crystal (SC) NiTi shape memory alloys (SMAs) with various thicknesses and various Ni contents is studied by molecular dynamics simulation. For the SMAs with various thicknesses considering surface effect, the residual strain, the average atomic potential energy, and the four characteristic phase transformation temperatures all increase, and fewer twinned martensite boundaries are left after cooling compared to the sample without considering surface effect. Moreover, with increasing thickness of the sample, the surface effect is gradually weakened, and there is no obvious regularity in phase transformation characteristics. For the SMAs with various Ni contents considering surface effect, segmental martensite phase transformation, phase transformation fluctuation, and wider phase transformation temperature ranges are observed, whereas these phenomena do not occur in the sample without considering surface effect. With the increasing of Ni contents, for both cases of considering surface effect or not, the critical stress of phase transformation, average atomic potential energy, the modulus of detwinned martensite increase, but the phase transformation temperature and modulus of twinned martensite decrease.     

硅晶体中点缺陷结合过程的分子动力学模拟

本文采用分子动力学方法模拟了硅晶体中空位与间隙原子的结合过程.利用Stillinger-Waber三体经验势函数表征原子间的相互作用,采用Verlet积分算法,在VC＋＋环境下使用C＋＋语言编程,进行计算机模拟.结果表明,空位和间隙原子倾向于通过＜111＞方向结合,并且在运动过程中存在着势垒,势垒值为0.5～1.2eV.     

超精密车削单晶硅刀具振动频谱分析

为了在线监测单晶硅超精密车削的脆塑转变现象及分析单晶硅车削过程中材料的微纳去除方式,采用圆弧刃金刚石刀具对单晶硅（100）晶面进行了超精密车削,研究了单晶硅超精密车削时刀具振动频谱分布与切削参数的关系,并对刀具振动频谱的变化规律及其演变机理进行了分析.结果表明,刀具振动频谱分布与刀具和单晶硅接触方式、单晶硅微纳去除模式密切相关.当单晶硅的去除模式从脆性域过渡到塑性域时,材料由崩碎状脆性去除方式转变为以剪切滑移变形为主的塑性去除方式,刀具振动频谱高频段信号增多,且振动总能量增大;塑性域车削时,切削速度越小、切削深度越大、进给量越大,材料微观剪切变形区内位错滑移数量越多,刀具振动频谱高频段信号越多,刀具振动主总能量越大.切削速度、进给量、切削深度对刀具振动频谱分布的影响依次减小,采用合理的切削参数,可以降低切削系统的总体振动.