移动加热器法生长碲锌镉晶体的组分输运与界面形貌研究

移动加热器法(THM)生长碲锌镉晶体时,界面稳定性对晶体生长的质量有很大影响。本文基于多物理场有限元仿真软件Comsol建立了THM生长碲锌镉晶体的数值模拟模型,讨论了Te边界层与组分过冷区之间的关系,对不同生长阶段的物理场、Te边界层与组分过冷区进行仿真研究,最后讨论了微重力对物理场分布的影响,并对比了微重力与正常重力下的生长界面形貌。模拟结果表明,Te边界层与组分过冷区的分布趋势是一致的,在不同生长阶段,流场中次生涡旋的位置会发生移动,从而导致生长界面的形貌随着生长的进行发生变化,同时微重力条件下形成的生长界面形貌最有利于单晶生长。因此,在晶体生长的中前期,对次生涡旋位置的控制和对组分过冷的削弱,是THM生长高质量晶体的有效方案。     

配合参数对单晶炉驱动系统的影响分析

光伏产业的发展使得对硅材料的需求日益增加,同时硅单晶生产行业竞争也日趋激烈。作为生产硅单晶的重要装备,单晶炉的稳定性和可靠性关系到硅单晶生产效率的提升和成本的下降,因此其驱动系统的设计和优化成为装备制造的关键环节。本文以NVT-HG2000-V1型硅单晶生长炉的驱动系统为研究对象,用SolidWorks三维建模实现虚拟装配,采用ADAMS建立其动力学仿真模型,并对驱动系统的运动过程进行仿真模拟。采用控制变量法定量分析了铜套与升降轴的配合间隙及丝杠参数对驱动力和驱动力矩的影响规律,进而在提高硅单晶生长炉装备稳定性和可靠性方面给出合理的技术建议。结果表明,铜套与升降轴的配合间隙达到0.071 mm后能有效降低驱动系统运行所需驱动力矩,丝杠倾斜度、螺纹螺距与螺纹间摩擦系数的增大均会导致驱动系统运行所需力矩大幅增加。     

Performance evaluation of functionalized ordered mesoporous silica for VOCs adsorption by molecular dynamics simulation

Volatile organic compounds (VOCs) are growing pollutants now that cause the serious environmental pollution and threaten human health. The functionalized ordered mesoporous silica (FOMS) has attracted considerable attention in adsorbing VOCs. In this paper, the molecular dynamics simulation was used to simulate the adsorption performance of FOMS on VOCs (acetone, ethyl acetate and toluene). After simulating different pore sizes (2 nm, 3 nm and 4 nm) adsorption performances of ordered mesoporous silica (OMS) on VOCs, OMS with a pore size of 4 nm was selected to further study the influence of functional groups (vinyl, methyl, and phenyl). The following law was obtained: the saturated adsorption capacities of vinyl-functionalized OMS (V-FOMS) to acetone, ethyl acetate and toluene were 3.045 mmol.g^?1, 2.568 mmol.g^?1 and 1.976 mmol.g^?1 respectively; the saturated adsorption capacities of methyl-functionalized OMS (M-FOMS) to acetone, ethyl acetate and toluene were 2.798 mmol.g^?1, 2.312 mmol.g^?1 and 1.698 mmol.g^?1 respectively; the saturated adsorption capacities of phenyl-functionalized OMS (P-FOMS) to acetone, ethyl acetate and toluene were 2.124 mmol.g^?1, 1.941 mmol.g^?1 and 1.539 mmol.g^?1 respectively. These results show that the adsorption ability of FOMS for different adsorbates follows the sequence of acetone > ethyl acetate > toluene. Furthermore, the interaction between functional groups (vinyl, methyl and phenyl) in FOMS and VOCs was explored. It is found that the interaction between different functional groups and adsorbates is different (interaction energy effect). This interaction energy effect promotes FOMS to better adsorb VOCs. This work would provide fundamental understanding and guidance for the development of novel adsorption materials for the adsorption of VOCs.     

Mechanical property and deformation mechanism of gold nanowire with non-uniform distribution of twinned boundaries:A molecular dynamics simulation study

The mechanical property and deformation mechanism of twinned gold nanowire with non-uniform distribution of twinned boundaries(TBs) are studied by the molecular dynamics(MD) method. It is found that the twin boundary spacing(TBS) has a great effect on the strength and plasticity of the nanowires with uniform distribution of TBs. And the strength enhances with the decrease of TBS, while its plasticity declines. For the nanowires with non-uniform distribution of TBs, the differences in distribution among different TBSs have little effect on the Young's modulus or strength, and the compromise in strength appears. But the differences have a remarkable effect on the plasticity of twinned gold nanowire. The twinned gold nanowire with higher local symmetry ratio has better plasticity. The initial dislocations always form in the largest TBS and the fracture always appears at or near the twin boundaries adjacent to the smallest TBS. Some simulation results are consistent with the experimental results.     

改进型单晶炉提拉系统偏心平衡研究

随着光伏行业的快速发展, 对硅单晶的品质和长晶装备的稳定性的要求也不断提高。直拉法是生产硅单晶的主要方法,通过提高单晶炉副室的高度以扩大单晶硅的生产规模。由于副室高度的大幅增加,且单晶炉提拉头质心相对于旋转轴心有一定距离,对单晶炉整体稳定性有较大影响,从而降低了单晶硅的生产质量。针对此问题,对单晶炉建立可靠的力学分析模型,采用数值仿真方法,对单晶炉整体进行动力学响应分析,计算得到副室高度增加后的单晶炉工作时中钨丝绳下端晶棒的运动规律以及最大摆动幅度,为改进设计提供依据。数值仿真分析表明提高单晶炉副室高度后,提拉头较大的质心偏心是单晶炉提拉系统发生摆动的主要原因。在此基础上提出在提拉头上添加质心调节装置,通过控制系统调节可保证提拉头质心位置在旋转轴线上以降低提拉系统的摆动。     

Pd–H and Ni–H phase diagrams using cluster variation method and Monte Carlo simulation

This work focuses on interstitial solid solutions of hydrogen in the face-centred cubic (fcc) host lattice of palladium and nickel, using a first-principles based approach. Cluster Variation Method (CVM) and Monte Carlo simulation algorithms were especially designed, allowing a coupled use of both techniques, to study hydrogen–vacancy interactions inside an fcc metallic host lattice. First-principles calculations provided the H–Vac interaction energies by structure inversion method. The phase diagrams and thermodynamic properties were computed using only theoretical inputs. The mechanisms leading to the formation of the miscibility gaps observed for both Pd–H and Ni–H systems and the hydrogen ordering on palladium interstitial lattice were reproduced without any empirical term.     

An improved depth-averaged nonhydrostatic shallow water model with quadratic pressure approximation

Phase-resolved information is necessary for many coastal wave problems, for example, for the wave conditions in the vicinity of harbor structures. Two-dimensional (2D) depth-averaging shallow water models are commonly used to obtain a phase-resolved solution near the coast. These models are in general more computationally effective compared with computational fluid dynamics software and will be even more capable if equipped with a parallelized code. In the current article, a 2D wave model solving the depth-averaged continuity equation and the Euler equations is implemented in the open-source hydrodynamic code REEF3D. The model is based on a nonhydrostatic extension and a quadratic vertical pressure profile assumption, which provides a better approximation of the frequency dispersion. It is the first model of its kind to employ high-order discretization schemes and to be fully parallelized following the domain decomposition strategy. Wave generation and absorption are achieved with a relaxation method. The simulations of nonlinear long wave propagations and transformations over nonconstant bathymetries are presented. The results are compared with benchmark wave propagation cases. A large-scale wave propagation simulation over realistic irregular topography is shown to demonstrate the model's capability of solving operational large-scale problems.     

基于平面度的燃料电池电化学性能模拟

 固体氧化物燃料电池的翘曲会影响电极-盖板界面的接触情况，从而影响电化学性能，对相关制造工艺提出了很大的挑战．为了分析燃料电池平面度对放电过程的影响，揭示其潜在的风险，我们建立了两个基于有限元法的仿真模型，对考虑平面度缺陷的燃料电池封装和放电进行分析．在对固体氧化物燃料电池进行平面度测量的基础上，首先建立了具有真实燃料电池翘曲特性的几何模型，分析封装过程中接触压力的分布情况．然后将接触电阻的仿真结果导入到三维多物理场耦合模型中，模拟具有平面度缺陷的燃料电池电化学性能．计算结果展示了燃料电池两侧封装过程中接触压力的分布情况．通过对比有接触电阻和无接触电阻的燃料电池电流密度，分析了电池与盖板的接触对放电过程的影响．结果表明，燃料电池的凹陷面较难达到满意的接触状态，需要比凸起面更大的封装压力．燃料电池表面接触电阻的变化将引起电流传导路径的变化，产生局部高电流或低电流．这项工作强调了在燃料电池中保持均匀分布的接触电阻的重要性，为今后的优化工作奠定了基础．     

Assembling hydrodynamic cloaks to conceal complex objects from drag

Transformation hydrodynamics and the corresponding metamaterials have been proposed as a means to exclude the drag force acting on an object. Here, we report a strategy to deploy the hydrodynamic cloaks in a more practical manner by assembling different-shaped cloaking parts. Our strategy is to first model a square-shaped cloak and a carpet cloak and then combine them to conceal a more complex-shaped space in the three-dimensional hydrodynamic flow. With the derivation of transformation hydrodynamics, the coordinate transformations for each hydrodynamic cloaking are demonstrated with the calculated viscosity tensors. The pressure and velocity fields of the square, triangular (carpet), and exemplary three-dimensional house-shaped cloaks are numerically simulated, thus showing a cloaking effect and reduced drag. This study suggests an efficient way of cloaking complex architectures from fluid-dynamic forces.     

考虑剪切效应的旋转FGM楔形梁刚柔耦合动力学建模与仿真

本文对一类中心刚体-柔性梁系统在大范围转动下的刚柔耦合动力学问题进行了研究. 柔性梁为功能梯度材料(functionally graded materials, FGM)楔形变截面梁,材料体积分数在梁轴向呈幂律分布变化. 以弧长坐标来描述柔性FGM梁的几何位移关系,分别使用倾角和拉伸应变变量描述柔性梁的横向弯曲和纵向拉伸变形,并计及剪切效应. 采用假设模态法离散变形场,运用第二类拉格朗日方程进行方程推导,得到系统考虑剪切效应的刚柔耦合动力学模型. 基于全新的刚柔耦合动力学建模理论,研究不同轴向材料梯度分布的FGM楔形梁,通过数值仿真计算,分析讨论不同的转速、梯度分布规律以及变截面参数对系统动力学特性的影响. 结果表明,剪切效应对大高跨比的FGM楔形梁的变形影响较为明显,不容忽略;材料梯度分布规律和截面参数的选取均会对旋转FGM楔形梁的动力学响应和频率产生较大影响. 本文提出的考虑剪切效应的倾角刚柔耦合动力学模型是对以往非剪切模型的进一步完善,可应用于工程中的 Timoshenko梁结构的动力学问题求解.