基于Wenzel模型的粗糙界面异质形核分析

异质形核是形核发生的主要形式. 经典形核理论对基底界面作了理想化平面假设,然而实际异质形核体系中理想平直的固体界面是不存在的,这导致了异质形核描述与实际情况的偏差. 考察了固相晶胚在非平整界面上的异质形核过程,基于Wenzel润湿模型,分析了非理想界面的粗糙度因子对固相晶胚形核功的影响规律. 结果表明:当基底与晶核之间的本征润湿角小于90°时,基底界面越粗糙越有利于形核;本征润湿角大于90°时,基底界面越粗糙越不利于形核. 同时,游离晶胚在基底上润湿是球冠晶胚形成的重要途径,粗糙界面润湿过程中界面自由能的 关键词： 异质形核 粗糙界面 Wenzel模型 润湿过程     

BCC枝晶生长原子堆垛过程的晶体相场研究

通过在自由能泛函中引入各向异性参数得到了一个基于高斯内核的改进晶体相场模型, 并采用该模型研究了体心立方结构(BCC)枝晶生长的原子堆垛过程. 结果表明, 在BCC由正十二面体平衡形貌演化为枝晶组织过程中, 形核位置经历了由面心({110}面)到尖端(<100>取向)的转移, 进而发生界面失稳形成枝晶组织; 枝晶生长过程中, 新的固相原子首先在枝晶尖端附近形核, 并快速向尖端及根部生长, 枝晶尖端被新原子完全包覆后将再次诱发液相原子附着形核及生长; 随初始液相密度的增加, 固-液界面移动速率增加, 速率系数的各向异性也增强.     

相场模型模拟液固界面各向异性作用下自由枝晶生长

采用自适应有限元方法求解相场模型,分别对界面能各向异性和界面动力学各向异性条件下自由枝晶生长过程进行了模拟.计算表明两种各向异性均显著影响枝晶的生长,随着各向异性的增大枝晶尖端生长速度增大,尖端半径降低. 两种各向异性对自由枝晶生长有着不同形式的影响,在界面能各向异性条件下,枝晶生长稳定性系数与各向异性系数成幂函数关系;而在动力学各向异性条件下,稳定性系数与各向异性系数成线性关系. 关键词： 界面能各向异性 动力学各向异性 自由枝晶生长 相场模型     

三维溶质枝晶生长数值模拟

建立了在低Péclet数条件下三维溶质枝晶生长的数值模拟模型.该模型采用Zhu和Stefanescu 提出的溶质平衡方法,即根据固/液界面的平衡浓度和实际浓度之差计算固/液界面演化的驱动力.界面的平衡浓度由界面温度和曲率所确定,实际浓度通过采用有限差分法对溶质扩散控制方程进行数值求解而获得.该方法能够合理定量地描述枝晶从初始的非稳态到稳态的生长过程,并且具有较高的计算效率.为了描述具有不同晶体学取向的三维枝晶生长,提出了一种权值平均曲率算法用于计算固/液界面的曲率,在权值平均曲率的算法中耦合了界面能各向异性的因素.该算法简单易实现,并易于从二维推广到三维系统.为了对模型进行验证,将模拟的枝晶尖端稳态生长数据和理论模型的预测结果进行了比较.结果表明,模拟的Al-2wt%Cu合金枝晶尖端稳态生长速率和半径随过冷度的变化接近于Lipton-Glicksman-Kurz解析模型的预测结果.模拟分析了稳态枝晶尖端的形貌,发现三维枝晶尖端是非轴对称的,以四次对称的方式偏离旋转抛物面.最后,应用所建立的模型模拟出具有发达分枝和不同晶体学取向的三维等轴多枝晶生长形貌. 关键词： 微观组织模拟 溶质枝晶生长 权值平均曲率 三维     

三维枝晶生长的相场法数值模拟研究

基于薄界面限制、耦合界面能各向异性的相场模型,采用动态计算区域的加速算法,对纯物质的三维枝晶生长进行了定量模拟,真实再现了枝晶的生长过程.对枝晶尖端进行了剖切分析,表明主枝截面上各向异性没有主枝方向各向异性明显;对枝晶尖端生长速度、尖端半径、Peclet数及临界稳定性参数σ^*进行模拟计算,并与同条件下报道值进行了对比分析,两者符合良好,并得到了与结晶理论相一致的枝晶生长规律,证实了相场方法模拟三维空间枝晶生长可行有效. 关键词： 相场方法 枝晶生长 微观组织 三维数值模拟     

枝晶生长和气泡形成的数值模拟

本文建立了二维的格子玻尔兹曼方法-元胞自动机(lattice Boltzmann method-cellular automaton, LBM-CA)耦合模型, 对凝固过程中枝晶生长和气泡形成进行模拟研究. 本模型采用CA方法模拟枝晶的生长, 根据界面溶质平衡法计算枝晶生长的驱动力. 采用基于Shan-Chen多相流的LBM模拟气泡在液相中的生长和运动. 在LBM-CA的耦合模型中包含了固-液-气三相之间的相互作用. 应用Laplace定理和模拟气-液-固三相之间的润湿现象对模型进行了验证. 应用所建立的LBM-CA耦合模型模拟研究了气-液相互作用系数对单气泡生长的影响. 发现单气泡的生长速度和平衡半径随气-液相互作用系数的增大而增大. 定向凝固过程中枝晶和气泡生长的模拟结果再现了枝晶的择优生长、 气泡的优先形核位置、气泡的长大、合并、在枝晶间受挤变形以及在液相通道中的运动等物理现象, 与实验结果符合良好. 此外, 初始气体含量越高, 凝固结束时气泡的体积分数也相对较高. 本模型的模拟结果可以揭示在凝固过程中气泡形核、 生长和运动演化以及与枝晶生长相互作用的物理机理.     

关于原子核电荷半径的研究

结合原子核电荷半径实验数据, 对885个中子数N≥8和质子数Z≥8的核电荷半径做了系统的研究. 对于单参数核电荷半径公式, Z^1/3律公式计算的结果优于A^1/3律的结果, 而对于两参数和三参数公式, Z^1/3律和A^1/3律的结果基本相当. 考虑到壳效应及奇偶摆动现象, 在原有的三参数公式基础上提出了加入Casten因子项和δ项的核电荷半径新公式. 利用该公式计算得到的核电荷半径理论值和实验值符合得非常好, 均方根偏差仅为σ=0.0266 fm, 此值比常用的三参数公式的结果下降了近50%, 理论计算值能更好地反映出壳效应及核电荷半径奇偶摆动的变化趋势.     

过冷熔体中枝晶生长的相场法数值模拟

利用相场法模拟了过冷纯金属熔体中的枝晶生长过程,研究了各向导性、界面动力学、热扩散和界面能对枝晶生长的影响.结果表明,热噪声可以促发侧向分支的形成,但不影响枝晶尖端的稳态行为;随着各向异性的增加,枝晶尖端生长速度增加,尖端半径减小;当界面动力学系数减小及在界面动力学系数小于1的条件下热扩散系数减小时,枝晶尖端生长速度随之减小,而尖端半径相应增大;界面能趋于增大枝晶尺度并保持界面在扰动下的稳定,界面能越大,形成侧向分支的趋势越小 关键词： 过冷 枝晶生长 相场法 数值模拟     

相场法模拟多元合金过冷熔体中的枝晶生长

在二元合金相场模型研究的基础上，进行扩展获得了多元合金相场模型.以Al-Si-Mg三元合金为例，采用该相场模型实现了逼真地模拟多元合金凝固过程的等轴枝晶生长，得到了二次或更高次晶臂生长等复杂的枝晶形貌.随着第三组元Mg含量的减少，枝晶的二次枝晶越发达，枝晶中溶质的偏析越严重，枝晶尖端的生长速率和半径越大，与丁二腈-丙酮体系中枝晶尖端生长速率、半径随溶质浓度变化关系的理论计算和实验结果相符合.另外，枝晶初生晶臂中心的溶质浓度最低，在被二次晶臂包围的界面区域的溶质浓度最高；固液界面区域具有较大的浓度梯度，其中枝晶尖端前沿的梯度最大. 关键词： 相场法 多元合金 凝固过程 枝晶生长     

热迁移对Cu/Sn/Cu焊点液-固界面Cu6Sn5生长动力学的影响

电子封装技术中, 微互连焊点在一定温度梯度下将发生金属原子的热迁移现象, 显著影响界面金属间化合物的生长和基体金属的溶解行为. 采用Cu/Sn/Cu焊点在250℃和280℃下进行等温时效和热台回流, 对比研究了热迁移对液-固界面Cu₆Sn₅生长动力学的影响. 等温时效条件下, 界面Cu₆Sn₅生长服从抛物线规律, 由体扩散控制. 温度梯度作用下, 焊点冷、热端界面Cu₆Sn₅表现出非对称性生长, 冷端界面Cu₆Sn₅生长受到促进并服从直线规律, 由反应控制, 而热端界面Cu₆Sn₅生长受到抑制并服从抛物线规律, 由晶界扩散控制. 热端Cu 基体溶解到液态Sn中的Cu原子在温度梯度作用下不断向冷端热迁移, 为冷端界面Cu₆Sn₅的快速生长提供Cu 原子通量. 计算获得250℃和280℃下Cu原子在液态Sn中的摩尔传递热Q^*分别为14.11和14.44 kJ/mol, 热迁移驱动力F_L分别为1.62×10^-19和1.70×10^-19 N.     

Measurement of solid-liquid interfacial energy for solid Zn in the Zn-Cd eutectic system

The equilibrated grain boundary groove shapes for the Zn solid solution in Zn-Cd liquid solutions were directly observed. From the observed grain boundary groove shapes, the Gibbs-Thomson coefficient for solid Zn (Zn-15 wt.% Cd) in Zn-Cd liquid solutions has been determined to be (2.5 ± 0.1) × 10⁻⁸ Km by a direct method. The solid-liquid interfacial energy between solid Zn and Zn-Cd liquid solution has been obtained to be (165.5 ± 19.0) mJ/m² from the Gibbs-Thomson equation. The grain boundary energy for the same alloy has been determined as (317.8 ± 39.9) mJ/m². The thermal conductivities of the solid and liquid phases at the eutectic composition and temperature have also been measured.     

The influence of different doping elements on microstructure, piezoelectric coefficient and resistivity of sputtered ZnO film

ZnO film is attractive for high frequency surface acoustic wave device application when it is coupled with diamond. In order to get good performance and reduce insertion loss of the device, it demands the ZnO film possessing high electrical resistivity and piezoelectric coefficient d₃₃. Doping ZnO film with some elements may be a desirable method. In this paper, the ZnO films undoped and doped with Cu, Ni, Co and Fe, respectively (doping concentration is 2.0 at.%) are prepared by magnetron sputtering. The effect of different dopants on the microstructure, piezoelectric coefficient d₃₃, and electrical resistivity of the film are investigated. The results indicate that Cu dopant can enhance the c-axis orientation and piezoelectric coefficient d₃₃, the Cu and Ni dopant can increase electrical resistivity of the ZnO film up to 10⁹ Ω cm. It is promising to fabricate the ZnO films doped with Cu for SAW device applications.     

Localized Surface Plasmon Resonance of Cu@Cu2O core-shell nanoparticles: Absorption, Scattering and Luminescence

By co-deposition via RF-Sputtering and RF-PECVD methods and using Cu target and acetylene gas, we prepared Cu@Cu₂O core-shell nanoparticles on the a-C:H thin film at room temperature. Mie absorption of Cu cores, scattering from Cu₂O shell and luminescence that rises from carrier transfer in Cu@Cu₂O interface were employed to fit the whole range of visible extinction spectrum of these core-shells. From simulation it was found that scattering and luminescence have an important effect on the energy, width and shape of LSPR absorption peak. Shift of LSPR peak is more affected by the dielectric coefficient of shell than Cu core size particularly for Cu core diameter above 4 nm. Also, the LSPR absorption peak is damped by decreasing Cu core size and dielectric coefficient of shell. The energy of LSPR absorption peak is independent of shell thickness and host dielectric coefficient. The LSPR peak is damped by increasing shell thickness and host dielectric coefficient too. The scattering contribution in extinction spectra was affected more by shell size than dielectric coefficient. These points are important for detection techniques based on LSPR peak.     

Photorefractive properties of potassium lithium niobate doped with copper

Potassium lithium niobate doped with copper (Cu:KLN) were grown by the Czochralski method for the first time. The structure of Cu:KLN was measured by the x-ray powder diffraction method, and its lattice constants were obtained. The position of copper ions in KLN crystal was determined. The exponential gain coefficient, response time and erasure time were measured. It was found that the exponential gain coefficient of Cu:KLN is 10.5 cm⁻¹, as two times high as that of KLN, and its response time of 1.53 s is one order of magnitude shorter than that of Cu:LiNbO₃. The type of light exciting carriers in Cu:KLN has been investigated. The result showed that the electron acts the main role in Cu:KLN.     

Determination of interfacial energies in the aminomethylpropanediol-neopentylglycol organic alloy

The grain boundary groove shapes for solid aminomethylpropanediol in equilibrium with eutectic aminomethylpropanediol-neopentylglycol liquid were directly observed by using a horizontal temperature gradient stage. From the observed grain boundary groove shapes, the Gibbs-Thomson coefficient, solid-liquid interfacial energy and grain boundary energy of solid aminomethylpropanediol in equilibrium with eutectic aminomethylpropanediol-neopentylglycol liquid have been determined to be (5.3 ± 0.5) × 10⁻⁸ K m, (8.5 ± 1.3) × 10⁻³ J m⁻² and (16.8 ± 2.9) × 10⁻³ J m⁻², respectively.     

Structural evolution of Cu during rapid quenching by ab initio molecular dynamics

The structural transitions of Cu during two distinct quenching processes (Q1: 4.0×¹⁰¹³ K/s, Q2: 2.0×¹⁰¹⁴ K/s) were investigated by ab initio molecular dynamics simulation. The variations with temperature of internal energy, pair correlation functions g(r) and bond pairs have been characterized in both quenching processes. It is shown that liquid Cu transforms to fcc phase at the temperature about 600 K under the quenching condition Q1. The investigation of atomic diffusion by mean square displacement further demonstrates this result. When quenched under Q2, however, the liquid Cu is frozen into glass state at the temperature about 800 K. This work also reveals that icosahedral and tetrahedral clusters are predominant in the liquid state, while the icosahedral, bcc and tetrahedral clusters predominate in the glass state. The icosahedral and bcc short range ordering (SRO) are largely enhanced during the liquid-glass quenching process, whereas the tetrahedral SRO is slightly decreased.     

Exponent for Hall–Petch behaviour of ultra-hard multilayers

Elastically inhomogeneous multilayer films are being exploited for use as ultra-hard coatings. These films exhibit a strong dependence between the compositional wavelength of the film, Λ, and the hardness, H=KΛ^?a+H₀ where the scaling exponent a depends on the elastic properties of the individual layers (shear moduli and Poisson ratios). The dislocation pileup model can explain this trend and form a bridge between the microscopic strength of multilayer interfaces and the macroscopic strength of the multilayer. A semianalytic solution to the pileup model of multilayer strength is presented. All parameter dependencies are solved analytically except a single dimensionless coefficient which is found from numerical simulation. The predictions are compared to data from a 2D discrete dislocation model and to experimental Cu/Ni data. Coefficients and exponents are given for some additional material systems.     

Experimental determination of solid-liquid interfacial energy for solid Sn in the Sn-Mg system

The equilibrated grain boundary groove shapes for solid Sn in equilibrium with the Sn-9 at.% Mg eutectic liquid were directly observed annealing a sample at the eutectic temperature for about 5 days with a radial heat flow apparatus. The thermal conductivities of the solid phase, κ_S, and the liquid phase, κ_L, for the groove shapes were measured. From the observed grain boundary groove shapes, the Gibbs-Thomson coefficient, the solid-liquid interfacial energy and grain boundary energy for solid Sn in equilibrium with the Sn-9 at.% Mg eutectic liquid have been determined to be (7.35 ± 0.36) × 10⁻⁸ Km, (136.41 ± 13.64) × 10⁻³ J m⁻² and (230.95 ± 25.40) × 10⁻³ J m⁻², respectively.     

Critical anomaly and finite size scaling of the self-diffusion coefficient for Lennardben Jones fluids by non-equilibrium molecular dynamic simulation

We use non-equilibrium molecular dynamics simulations to calculate the self-diffusion coefficient, D, of a Lennard-Jones fluid over a wide density and temperature range. The change in self-diffusion coefficient with temperature decreases by increasing density. For density ρ^* = ρσ³ = 0.84 we observe a peak at the value of the self-diffusion coefficient and the critical temperature T^* = kT/ε = 1.25. The value of the self-diffusion coefficient strongly depends on system size. The data of the self-diffusion coefficient are fitted to a simple analytic relation based on hydrodynamic arguments. This correction scales as N^-α, where α is an adjustable parameter and N is the number of particles. It is observed that the values of α < 1 provide quite a good correction to the simulation data. The system size dependence is very strong for lower densities, but it is not as strong for higher densities. The self-diffusion coefficient calculated with non-equilibrium molecular dynamic simulations at different temperatures and densities is in good agreement with other calculations from the literature.     

Self-similar solutions of equations of the nonlinear Schrödinger type

Experimental data are presented for the temperature dependence of the conductivity of Cu: SiO₂ metal-insulator composite films containing 3-nm Cu granules. At low temperatures in the concentration range 17–33 vol % Cu, all of the conductivity curves have a temperature dependence of the form σ ∝ exp{ (T ₀/T)^1/2}, while at higher temperatures a transition is observed to an activational dependence. A numerical simulation of the conduction in a composite material shows that an explanation of the observed temperature dependence must include the Coulomb interaction and the presence of a rather large random potential. The simulation also yields the size dependence and temperature dependence of the mesoscopic scatter of the conductivities of composite conductors. It is shown that a self-selecting percolation channel of current flow is formed in the region of strong mesoscopic scatter.