MOLECULAR DYNAMICS SIMULATION OF POLISHING PROCESS BASED ON COUPLING VIBRATIONS OF LIQUID

Molecular dynamics method is applied to study the machining mechanisms of polishing based on coupling vibrations of liquid. The physical phenomena of abrasive particles bombarding on silicon monocrystal surface are simulated using Tersoff potentials. The effects of vibration parameters, particle size, incident angle and particle material are analyzed and discussed. Material removal mechanisms are studied. Deformation and embedment phenomena are found in the simulations, Bombardment will destroy the crystal structures near the impact point, and adhesion effect is responsible for final removal of material.

Indenter Size Effect on Stress Relaxation Behaviors of Surface-modified Silicon:A Molecular Dynamics Study

Long-lasting constant loading commonly exists in silicon-based microelectronic contact and can lead to the appearance of plastic deformation.Stress relaxation behaviors of monocrystalline silicon coated with amorphous SiO_(2)film during nanoindentation are probed using molecular dynamics simulation by varying the indenter’s size.The results show that the indentation force(stress)declines sharply at the initial and decreases almost linearly toward the end of holding for tested samples.The amount of stress relaxation of SiO_(2)/Si samples indented with different indenters during holding increases with growing indenter size,and the corresponding plastic deformation characteristics are carefully analyzed.The deformation mechanism for confined amorphous SiO_(2)film is depicted based on the amorphous plasticity theories,revealing that the more activated shear transformation zones(STZs)and free volume within indented SiO_(2)film promote stress relaxation.The phase transformation takes place to monocrystalline silicon,the generated atoms of Si-II and bct-5 phases within monocrystalline silicon substrate during holding are much higher than those for smaller indenter.

Molecular dynamics simulation and vibrational spectroscopy of molecules (Ⅰ)——A method of internal coordinate correlation for band assignment

A method of simulation of vibrational spectra by using the "internal coordinatecorrelation" based on molecular dynamics algorithms and auto-correlation function has been developed.The in-ternal coordinates,such as bond stretching,bond angle bending,out-of-plane bending and torsion,are treatedas the dynamic variables to obtain a density spectrum or the "internal coordinate correlation" spectrum Theadvantages of this method are as follows:i)it is easier to assign vibration modes for the density spectra;ii)itsimply connects the Fourier transformed "internal coordinate correlation" function to the eigenvectors innormal coordinate analysis;iii)it is a basis for simulating IR and Raman active spectra of a large molecularsystem.

Stress Relaxation Behaviors of Monocrystalline Silicon Coated with Amorphous SiO_(2) Film:A Molecular Dynamics Study

Long-lasting constant loading commonly exists in silicon-based microelectronic contact,as well as the chemical mechanical polishing area.In this work,the stress relaxation analysis of single crystal silicon coated with an amorphous SiO_(2) film is performed by varying the maximum indentation depth using molecular dynamics simulation.It is found that during holding,the applied indentation force declines sharply at the beginning and then steadily towards the end of the holding period.The stress relaxation amount of bilayer composites increases as the maximum indentation depth increases.It is also found that the deformation features of SiO_(2) film and silicon substrate during holding are inherited from the loading process.The SiO_(2) film during holding is further densified when the maximum indentation depth is equal to or less than a certain value(5.5 nm for the 0.8-nm film).The amount of generated phases and phase distributions of silicon substrate during holding are affected by the plastic deformation of silicon during loading.

Surface Effect on Vibration of Timoshenko Nanobeam Based on Generalized Differential Quadrature Method and Molecular Dynamics Simulation

Nanobeams have promising applications in areas such as sensors,actuators,and resonators in nanoelectromechanical systems(NEMS).Considering the effects of gyration inertia,surface layer mass,surface residual stress,and surface Young's modulus,this study develops the vibration equations of the Timoshenko nanobeam.The generalized differential quadrature(GDQ)method and molecular dynamics(MD)simulation are used to study the surface effect on vibration.For a rectangular cross section,surface residual stress and surface Young's modulus are all affected by the height of the cross section rather than by the length-height ratio.If surface layer mass is considered,then the first three natural frequencies all decrease relative to their counterparts in the case in which surface layer mass is ignored.Results show that the effect of gyration inertia on resonance frequency is negligible.Longitudinal vibration does not easily occur relative to the bending and rotation vibrations of nanobeams.In addition,the results obtained by the GDQ method fit those obtained by MD simulation for beams with length-height ratios of 4-8.This study provides insights into the mechanism of the vibration of short and deep nanobeams and sheds light on the quantitative design of the elements in NEMSs.

A study on the bonding structure of CaO-SiO_2 slag by means of molecular dynamics simulation

The investigation results of the bonding structure of CaO-SiO2 slag by means of molecular dynamics simulation are presented. The characteristics of partial radial distribution function gij （r） are in good agreement with the measurement of X-ray diffraction, and the variation of Qn with different SiO4 tefrahedra following the change of XCaO is consistent with the results of Raman spectroscopy. The partial vibrational density of states FSi（ω） shows that two bands appear in the range of 636-737 cm-1 and 800-1200 cm-1 respectively which are also consistent with Raman spectroscopy.

基于分子动力学方法研究乙烯-丁烯共聚物的传热性质

建立了乙烯α-丁烯共聚物的物理模型,采用分子动力学方法分析了不同丁烯含量和丁烯嵌段分布对乙烯-丁烯共聚物的传热性质。结果表明,选用聚合单体数为60的乙烯-丁烯分子链模型可有效地反映聚烯烃弹性体的真实性质且计算量适中。随着丁烯摩尔分数由20%增加至80%,共聚物的热导率由0.2783 W/(m·K)逐渐下降至0.1728 W/(m·K)。此外,随着丁烯嵌段数越大,共聚物由嵌段共聚更多地转变为无规共聚的形式,其热导率降低,声子振动态密度由高频分量逐渐地转变为低频分量。

Vibration of black phosphorus nanotubes via orthotropic cylindrical shell model

Black phosphorus nanotubes(BPNTs)may have good properties and potential applications.Determining thevibration property of BPNTs is essential for gaining insight into the mechanical behaviour of BPNTs and designingoptimized nanodevices.In this paper,the mechanical behaviour and vibration property of BPNTs are studied viaorthotropic cylindrical shell model and molecular dynamics(MD)simulation.The vibration frequencies of twochiral BPNTs are analysed systematically.According to the results of MD calculations,it is revealed that thenatural frequencies of two BPNTs with approximately equal sizes are unequal at each order,and that the naturalfrequencies of armchair BPNTs are higher than those of zigzag BPNTs.In addition,an armchair BPNTs witha stable structure is considered as the object of research,and the vibration frequencies of BPNTs of differentsizes are analysed.When comparing the MD results,it is found that both the isotropic cylindrical shell modeland orthotropic cylindrical shell model can better predict the thermal vibration of the lower order modes of thelonger BPNTs better.However,for the vibration of shorter and thinner BPNTs,the prediction of the orthotropiccylindrical shell model is obviously superior to the isotropic shell model,thereby further proving the validity ofthe shell model that considers orthotropic for BPNTs.

第一性原理计算约束宏观地质现象的微观机制

微观尺度物理化学机制随着时间推移和空间尺度放大,逐步累积形成在地球系统中能够被直观观测到的大规模地质过程。揭示地质作用过程中隐藏在宏观表象下的微观机制一直是地球科学研究的重要内容。近年来,随着计算能力的提高和计算方法的进步,基于量子力学原理的理论计算方法——第一性原理计算,以精度高、效率高、应用灵活且所得结果可以媲美实验等优势,为构建宏观与微观之间的桥梁提供了一个有力途径。本文归纳总结了第一性原理计算的基本原理,梳理了使用第一性原理计算在研究宏观地质现象的微观机制领域取得的新认识,侧重论述了第一性原理计算在研究矿物物理化学性质、深部熔体性质、同位素分馏机理、元素地球化学行为等方面的应用,并展望了第一性原理计算在未来可能遇到的挑战和发展趋势,为微观机制的计算模拟研究提供帮助。第一性原理计算的发展和应用,增强了人们对地球系统微观机制的理解,为未来地球科学的研究提供了新思路。

Atomistic simulation of free transverse vibration of graphene,hexagonal SiC, and BN nanosheets

Free transverse vibration of monolayer graphene, boron nitride (BN), and silicon carbide (SiC) sheets is investigated by using molecular dynamics finite element method. Eigenfrequencies and eigenmodes of these three sheets in rectangular shape are studied with different aspect ratios with respect to various boundary conditions. It is found that aspect ratios and boundary conditions affect in a similar way on natural frequencies of graphene, BN, and SiC sheets. Natural frequencies in all modes decrease with an increase of the sheet’s size. Graphene exhibits the highest natural frequencies, and SiC sheet possesses the lowest ones. Missing atoms have minor effects on natural frequencies in this study.

CuΣ15晶界结构低能化转变的微观机制研究

采用分子动力学模拟方法对CuΣ15晶界的结构转变过程进行了系统研究,发现在单轴拉伸作用下CuΣ15[112](512)晶界会向Σ11[112](131)晶界发生低能化结构转变。位错演化和原子运动轨迹分析表明,该结构转变过程主要在两种肖克莱不全位错b_(1)=1/6[211]和b_(3)=1/6[121]的共同作用下完成。首先b_(1)位错从与Σ15晶界六边形结构单元的5和6号原子处形核并发射,此后其在{111}面上滑移导致内禀型堆垛层错的形成;b_(3)位错随后在与b_(1)同样位置形核并发射,引起{111}面上原子二次重排,从而导致堆垛层错消失。在上述位错作用下,CuΣ15晶界中原本组成六边形结构单元的5和6号原子脱离晶界区域,沿{111}面进入晶粒内而变为体相原子,剩余4个原子则重新排列形成四边形结构单元;CuΣ15晶界由此逐步完成向Σ11晶界的结构低能化转变。

等规聚丙烯温度相关性热输运性质的分子动力学模拟

基于非平衡分子动力学方法,研究等规聚丙烯在常规使用温度下的热输运性质。结果表明,当热力学温度由270 K增加至390 K时,等规聚丙烯的热导率由0.247 W/(m·K)提高至0.305 W/(m·K),其速度自相关函数的第一个波谷深度的绝对值由0.485降低至0.456;等规聚丙烯在0~40 THz低频段的声子群密度有所减小;而40~47 THz和80~93 THz高频段声子群密度的波峰峰值虽然也有所减小,但峰宽往高频方向逐渐增大。

纳米压痕形变过程的分子动力学模拟

根据EAM多体势,利用分子动力学方法模拟了Ni压头压入Al基体的纳米压痕全过程.包括压头接近和离开基体时的原子组态;压入和上升时的载荷-位移曲线以及位错的发射和形变带的产生和变化;同时模拟了纳米尺度的应力弛豫行为.结果表明,当压头尚未接触基体时就能吸引基体原子,通过缩颈而互相连接.当压入应力Ts为1.9 MPa时,基体Al开始发射位错;当分切应力Td=6.4 MPa时,出现形变带.压头上升过程出现反向的拉应力,使基体反向屈服,在卸载过程中基体残留位错的组态不断改变.当压头上升离开基体后能拉着基体通过缩颈而相连,当压头和基体分离后仍粘有基体原子.在纳米尺度也存在应力弛豫现象,其原因是热激活引起的位错发射和运动.

基于分子动力学的单晶硅纳米振动切削过程(英文)

为了研究脆性材料单晶硅原子级的纳米振动切削加工去除机制,应用分子动力学,通过改变刀具椭圆振动切削的模式,进行单晶硅纳米振动切削仿真.仿真结果表明,主切削力和法向力的变化趋势总体上呈现正弦曲线变化,并且已加工表面不同深度的亚表层存在残余应力;同时在不同切削模式下,由于刀具法向的振幅增加,使得法向力和残余应力增大;当刀具通过已加工表面时,残余应力随着亚表层深度降低而减弱;刀具法向振幅高于主切削力方向振幅时,法向力峰值高于主切削力峰值,已加工表面亚表层没有明显驰豫现象.

Mg_7Zn_3合金玻璃转变过程局域结构与动力学关联的分子动力学模拟(英文)

采用分子动力学方法对Mg7Zn3合金快速凝固过程进行计算机模拟,研究玻璃转变过程局域结构与动力学之间的关联。结果表明:以Mg原子为中心的FK多面体和以Zn原子为中心的二十面体局域结构,对Mg7Zn3金属玻璃的形成起关键性作用。Mg(Zn)原子的扩散系数在熔点附近开始偏离Arrhenius关系,而满足幂指数规律。根据均方位移、非相干中间散射函数和非Gauss函数等时间相关函数,发现:随着温度的降低,β驰豫越来越显著,α弛豫时间以VFT指数规律迅速增加;而且半径较小的Zn原子比Mg原子呈现较快的弛豫动力学行为。另外,部分短程有序局域原子结构具有较慢的动力学行为,对β驰豫中笼子效应起主导作用;并随着其数目的大量出现,体系扩散系数开始偏离Arrhenius关系,玻璃形成过程微观结构转变温度T Strg与动力学转变温度Tc非常接近。

双原子分子晶体振动弛豫过程的分子动力学研究

用分子动力学方法研究瞬时加热振动自由度后的能量弛豫过程.晶元包含128个双原子分子,采用周期性边界条件和体心立方结构,对于分子内和分子间原子相互作用采用双莫尔斯势.发现平衡时间的对数与因子,f_21之间存在线性关系,而f_21正比于分子内振动与格波振动的频率比.

过冷液态和非晶态金属Pb等温驰豫过程中bcc相的形成和演变特性(英文)

采用分子动力学模拟方法和团簇类型指数法,对过冷液态和非晶态金属Pb在等温驰豫过程中bcc相的形成和演变特性进行研究。结果表明:bcc相的形成和演变密切依赖等温驰豫过程的初始温度和初始结构,在过冷液态区,bcc相很容易形成并在模拟时间范围内保持稳定;而在非晶态区,bcc相先形成并随后部分转变为hcp相,当驰豫的初始温度在较低的153K和113K时,hcp和fcc相不经历亚稳bcc相而直接在非晶态结构中形成;这说明Ostwald的"步进原则"在过冷液态和非晶态Pb等温驰豫过程中是有效的,并且,亚稳bcc相起到重要的晶化前驱的作用。

振动力场作用下单螺杆塑化熔融过程数值模拟

为研究振动力场对单螺杆挤出机中熔融过程的影响,根据“流动的固体”这一概念,利用流体动力学实现对整个熔融区域的求解,解决了相变以及固熔界面跟踪的问题,建立了简化的二维动态熔融模型.由于熔融过程是一个非等温相变过程,并且振动力场作用下聚合物具有依时性非线性黏弹特性,因此修正了具有松弛谱特性的Maxwell非等温黏弹本构模型,对动态熔融过程进行了模拟,并分析了振动频率与振幅对熔融行为的影响规律.

凝聚态物质振动-平动能量弛豫过程的分子动力学模拟

本文利用分子动力学计算机模拟方法,研究了稠密态双原子分子振动-平动弛豫速率与分子离解能、密度和温度的关系。发现振动弛豫速率随着分子离解能的增高而下降。这一现象与由光谱数据得到的结果是一致的。它可以用振动频率的下降来解释;分子振动弛豫速率随密度增大而加快,在我们所作的范围内,似乎看不到弛豫速率与温度有关。

二羰基茂铁二聚体[CpFe(CO)2]2的中红外泵浦探测光谱

利用一维稳态红外光谱和5-μm泵浦探测红外光谱手段,结合量子化学计算,以非桥连三价羰基为探针,研究了二羰基茂铁二聚体[CpFe（CO）2]2在二氯甲烷中的结构和振动动力学.结果表明,[CpFe（CO）2]2两个主要结构（顺式cis和反式trans摩尔比为1.7）的振动态寿命和转动动力学都有一定不同.两种结构的两个羰基振动激发态的指数衰减过程都有一个〈1ps的快组分和一个-20ps的慢组分.我们认为前者与宽带激发所产生的振动相干态的快速失相过程有关,而后者属于典型的C≡O伸缩振动态寿命.此外,cis结构与溶剂的较强作用使得其转动衰减较慢.结果表明,非桥连羰基的红外吸收频率和振转动力学对分子结构和溶剂环境都非常敏感.