用分子动力学方法研究稀土金属氯化物熔体的结构

用分子动力学方法计算了LaCl3,GdCl3和YCl3熔体的结构 ,报导了偏径向分布函数、配位数和键角分布等结构信息。计算结果表明在熔盐中存在正八面体结构的MCl3- 6 离子 ,也反映了原子半径大小和温度对稀土金属氯化物结构的影响     

液态金属Ag6Cu4凝固过程中非晶转变的分子动力学模拟

用 quantum Sutton-Chen 多体势对液态金属Ag6Cu4凝固过程进行了分子动力学模拟研究. 在冷却速率为2×1012～2×1014 K/s范围内, Ag6Cu4总是形成非晶态结构, 在非晶态合金的形成和稳定性中起关键作用的是原子的二十面体结构. 采用键对及原子多面体类型指数法对凝固过程中微观结构组态变化的分析, 有助于对液态金属的凝固过程、非晶态结构特征的深入理解.     

Molecular dynamics study on local structure of amorphous and liquid Al2O3

Microscopic features of liquid and amorphous alumina (Al₂O₃) were simulated by molecular dynamics calculations. The simulations were performed in an orthorhombic cell with 3000 particles using the Born-Mayer potential at temperatures of 0, 2500, 2700, and 3000 K under constant pressure. It was found that a large cluster of pores contained several thousand spherical pores, which were formed with radii larger than 0.73 Å. The observed variations of Al₂O₃ structures with atomic arrangements of AlO_x (x=3, 4, 5, and 6) are discussed.     

基于分子动力学的Cu3Sn/Cu界面元素扩散行为数值模拟

文中采用修正的嵌入原子势函数(modified embedded atomic method, MEAM)的分子动力学模拟,研究了无铅焊点中Cu3Sn/Cu界面元素的扩散过程,对界面元素的扩散行为进行了分析计算,获得了界面各元素的扩散激活能,根据元素扩散的经验公式得出界面过渡区的厚度表达式. 结果表明, 扩散过程中主要是铜晶格中Cu原子向Cu3Sn晶格中扩散. 其中,铜晶格内原子以较慢的速率扩散,但可以深入Cu3Sn晶格内部,Cu3Sn中原子以较快的速率扩散,但难以进入铜晶格内部. 结合阿伦尼乌斯关系和爱因斯坦扩散定律,计算得到界面处铜晶格原子的扩散激活能为172.76 kJ/mol,界面处Cu3Sn晶格中Cu原子扩散激活能为52.48 kJ/mol,Sn原子扩散激活能为77.86 kJ/mol.     

Effect of alkyl chain length on inhibition performance of imidazoline derivatives investigated by molecular dynamics simulation

In this article, the inhibition efficiency of imidazoline derivatives with different alkyl chain was investigated from aspect of diffusion using molecular dynamics method. The diffusion coefficient of three corrosive ions in the inhibitor membrane was proposed to evaluate the inhibition efficiency, and three related parameters, fractional free volume of membrane, interaction energy between membrane and particle, mobility of inhibitor membrane, were also discussed to illuminate the diffusion performance of corrosive particles in inhibitor membrane at length. These researches provide one more reasonable theoretical method to evaluate the inhibition efficiency, and may have important significance for the filtration of inhibitor.     

Atomic size and chemical effects of alloying elements Cu,Mg and Si on the structure and dynamics of molten 8090-based AlLi alloy

The structural and dynamical properties of liquid Al₉₁Li₉ and Al₉₁Li₉M₃ (M = Cu, Mg, Si) alloys are investigated by means of ab initio molecular dynamic simulation. Pair distribution function analysis suggests that the atomic distances of Li–Li and Al–Li decrease after addition of alloying elements. The additive Cu and Si are manifested surrounded by Al and Li and hardly meet each other owing to the effects of atom size and their negative mixing enthalpy with Li. The topological environments of Al and Li in Al₉₁Li₉ are changed significantly by adding minor alloying elements. The diffusion of Al and Li is hindered by alloying elements, among which Cu and Si play more significant role. Furthermore, the metalloid additive Si illustrates different effects from the metallic additive Cu and Mg on the diffusivity of Al₉₁Li₉ liquid alloys.     

Molecular dynamics of structural properties of molten CaO-SiO2 with varying composition

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分子动力学模拟铜纳米团簇的结构稳定性

利用分子动力学研究了原子数为13～1 055的铜纳米团簇.结果表明:随着尺寸的减小,铜纳米团簇的结构发生晶体→非晶→晶体→非晶→晶体→非晶的转变.团簇平均原子结合能随着尺寸的减小而减小,且只依赖于短程有序,这说明了团簇平均原子结合能一般不能够作为非晶与密堆结构晶体转变的判据.平均原子间距不但依赖于团簇的尺寸,且对团簇结构的变化敏感,可以作为非晶与密堆结构晶体转变的一个判据.对偶分布函数的研究表明,大尺寸团簇的内部和表层原子结构都表现出晶格收缩效应,且不同于相应块体晶格,这表明了目前文献中关于团簇的块体加表面模型与壳核模型都有待改进.     

A molecular dynamics study on the liquid-amorphous-crystalline transition in a Lennard-Jonesian FCC system: II. Nanocrystalline plates

Constant-pressure molecular dynamics simulations are carried out to study the liquid-amorphous-crystalline transition behavior in a model system composed of 500 Lennard-Jones particles under three-dimensional periodic boundary conditions. The critical quenching rate (CQR) for amorphization, i.e., the minimum rate above which no crystallization occurs on quenching, is found to be about 5.52 x 10¹² K/s for a one-component, unary system. For lower quenching rates, the amorphous phase transforms to a crystalline phase with 0.3~0.5 of the melting point as the transition temperature. A binary system with a misfit in atomic size shows a smaller CQR, while a system with a higher bond strength for solute atoms requires a greater CQR. A crystallization behavior of an amorphous phase on reheating is also studied. Its crystallization temperature depends on the history: the higher the quenching rate for amorphization, the higher the crystallization temperature.     

Numerical simulation of molten pool dynamics in high power disk laser welding

A single-phase problem is solved rather than a multiphase problem for numerical simplicity: and the solution is based on the assumption that the region of gas or plasma can be treated as a void because solid or liquid steel has a greater density level than gas or plasma. The volume-of-fluid method, which can calculate the free surface shape of the keyhole, is used in conjunction with a ray-tracing algorithm to estimate the multiple reflections. Fresnel's reflection model is simplified by the Hagen-Rubens relation for handling a laser beam interaction with materials. Factors considered in the simulations include buoyancy force, Marangoni force and recoil pressure; furthermore, pore generation is simulated by means of an adiabatic bubble model, which can also lead to the phenomenon of a keyhole collapse. Models of the shear stress on the keyhole surface and of the heat transfer to the molten pool via a plasma plume are introduced in simulations of the weld pool dynamics. Analysis of the temperature profile characteristics of the weld bead and molten pool flow in the molten pool is based on the results of the numerical simulations. The simulation results are used to estimate the weld fusion zone shape; and the results of the simulated fusion zone formation are compared with the results of the experimental fusion zone formation and found to be in good agreement. The effects of laser beam profile (Gaussian vs. measured), vapor shear stress, vapor heat source and sulfur content on the molten pool behavior and fusion zone shape are analyzed.     

铜/锡界面间扩散行为分子动力学模拟

采用分子动力学方法,基于MEAM原子间作用势模型模拟了钎焊过程中固液界面扩散过程,从原子尺度对液态钎料原子向母材金属中的扩散行为进行模拟计算.计算了锡钎料在510 K温度下向母材中的扩散系数.结果表明,当扩散反应达到平衡态时,原子位移平均平方代换与反应时间成线性关系,钎料原子在x与y矢量方向扩散速度相近,且远大于z方向扩散速率.根据爱因斯坦扩散方程计算得到界面反应过程中钎料原子在xyz三个矢量方向上的扩散系数分别为2.03×10-9,2.05×10-9,5.06×10-10 cm2/s.z方向扩散系数模拟值同试验值比较,模拟结果与试验结果吻合一致.     

氮化铝陶瓷基片的集群磁流变效应研磨加工

采用集群磁流变效应研磨加工方法对氮化铝(AlN)陶瓷基片进行研磨加工,系统地分析了主要工艺参数的影响和最终经过精密研磨后的加工表面形貌特征。结果表明,集群磁流变效应研磨加工方法可以实现对氮化铝(AlN)陶瓷基片的高效率高精度研磨加工,原始表面Ra1.730μm经过粗研10 min和精研30 min后可以达到0.029μm,下降两个数量级。在粗研阶段,选用二氧化硅磨料#4000、磨料体积分数12%、研磨盘转速150 r/min、研磨压力3.5 kPa,可以获得较高的材料去除率和较光滑的加工表面。     

Cu64Zr36合金非晶剪切带形成的分子动力学模拟

用分子动力学(MD)模拟方法研究在轴向压缩下,冷却速率、应变率、环境温度、裂缝对Cu64Zr36二元非晶合金力学性能的影响。在模拟中,采用EAM势函数表述原子间的相互作用。计算结果表明:非晶的弹性模量和抗压强度都比晶体试样大一倍多,而当应变≥15%时两种试样的流动应力几乎相等;冷却速率缓慢得到的非晶试样由于原子发生重组变疏松,产生剪切带,而冷却速率较快得到的试样则没有发生重组;试样的弹性模量、抗压强度和流动应力对应变率变化很不敏感;随着环境温度的升高,流动应力、抗压强度和弹性模量降低;有初始裂纹的试样剪切带集中,从裂纹尖端开始,与加载方向呈45o方向扩展。     

A study on distribution of plastic region near a crack tip using three-dimensional molecular dynamics simulation

Molecular dynamics simulation is emerging with recent advent of high-performance computers. This paper addresses an application of molecular dynamics simulation to calculation of stress intensity factors (SIF) of a material using a three-dimensional molecular model. Since the popular molecular models such as Lennard-Jones model fails to compute behaviors of materials correctly, in this paper the embedded atomic model (EAM) was utilized. A copper plate with a single edge crack is considered to calculate SIFs in opening mode. More than ten thousand of molecules were used for the simulation and due to a large amount of computation, a super computer CRAY C90 was employed. The results show good agreement with the theoretical SIF values.     

Microscopic study for the behavior of grain boundary using molecular dynamics

In this study, MD simulations have been performed to observe the behavior of a grain boundary in an a-Fe plate under 2-dimensional loading. In MD simulation, the acceleration of every molecule can be achieved from the potential energy and the force interacting between each molecule, and the integration of the motion equation by using the Verlet method gives the displacement of each molecule. Initially, four α-Fe rectangular plates which have different misorientation angles of grain boundary were modeled by using the Johnson potential and Morse potential. We compared the potential energy of the grain boundary system with that of the perfect structure model, which does not have a grain boundary inside. Also, we could obtain the width of the grain boundary by investigating the local potential energy distribution. The tensile loading for each grain boundary model at room temperature was applied and the behavior of the grain boundary was studied. From this study it was clarified that when the Johnson potential is used, the obvious fracture mechanism occurs along the grain boundary. With the Morse potential, the diffusion of the grain boundary appears instead of the grain boundary fracture.     

Wettability of molten Zr55Cu30Al10Ni5 on alumina and zirconia

The wetting behavior of molten Zr55Cu30Al10Ni5 on Al2O3 and ZrO2 was studied using the sessile drop method. The results show that the nonwetting-to-wetting transition for the Zr55Cu30Al10Ni5/ZrO2 wetting system takes place at 1193 K. The wetting of molten Zr55Cu30Al10Ni5 on Al2O3 is a non-reactive wetting. Owing to the formation of diffusion band at the front of the wetting tip in the Zr55Cu30Al10Ni5/Al2O3 system, the wettability of Al2O3 is better than that of ZrO2.     

Ag低指数表面非谐效应的分子动力学模拟

应用分子动力学,结合分析型嵌入原子模型研究了Ag低指数面的声子频率、声子线宽度、原子振动振幅和层结构因子随温度的变化关系.结果表明,计算值与已有的实验数据比较相符;(110)面的原子振动振幅表现出明显的各向异性;由声子频率随温度变化关系得到的非谐常数表明(111)面的非谐效应最弱.计算出的反映表面长程有序特征的层结构因子表明,(111)面没有表面熔化,而(100)、(110)面分别在低于体熔点的100 K与250 K时出现了表面熔化.     

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。     

金属Cu熔化及晶化行为的计算机模拟

采用分子动力学方法对500个金属Cu原子的模型体系在熔化及晶化过程中的结构组态、能量变化进行了计算机模拟研究．原子间作用势采用FS势．模拟结果表明：在连续升温过程中，金属Cu在1444K熔化；在较慢冷却条件下，液Cu在1014K结晶；在较快冷速条件下，液Cu形成非晶态．从能量的角度分析了模拟过程中温度变化速率对结果的影响，并给出了体系微观结构与能量变化关系的物理图像．     

Behavior of amorphous materials under hydrostatic pressures: A molecular dynamics simulation study

The atomic structural behavior of amorphous pure Ni under hydrostatic pressures has been investigated through a molecular dynamics simulation study based on a semi-empirical interatomic potential (MEAM). It was observed that the amorphous material crystallizes under hydrostatic compressive pressure but forms nanovoids under hydrostatic tensile pressure at room temperature. These results could be explained by the volume change effect on the nucleation energy barrier during crystallization. Consistent with this explanation, stress induced increase in the energy level (decrease of energy barrier) is proposed as the main reason for the mechanically driven nanocrystallization of amorphous materials.