碳纳米管电荷分布对电子发射场增强因子影响的研究

本文通过分析碳纳米管的电荷分布规律,巧妙地将处于外电场中且端口封闭的金属性碳纳米管等效成电荷非均匀分布的球面,获得了包括端部球面电荷、管壁电荷与镜像电荷共同作用的场增强因子为β=1.14 h/R 2.62.结果表明:场增强因子是碳纳米管长径比h/R的线性函数,并与电荷分布密切相关.在此基础上,研究发现35%的管壁电荷对碳纳米管电子发射的场增强因子贡献约为9.7%,但仍远大于镜像电荷的影响.根据模型中电荷非均匀分布导致碳纳米管各处局域电场大幅度变化,解释了仅在球面的一定区域才大量发射电子且发射电流密度不均匀的实验现象.     

基于有限元轴对称分析的碳纳米管场增强因子建模与计算

通过采用二维建模而后旋转成为三维模型的轴对称分析,提出了一种基于有限元轴对称分析的碳纳米管建模方法,并计算了不同长径比的碳纳米管的场增强因子.通过对比轴对称模型与立体模型分析结果,证明轴对称模型在提高了网格划分精度的同时减小了计算量,提高了计算效率,并为类似的具有旋转对称特性的模型分析提供了一种切实可行的建模方法.相关计算表明,碳纳米管的场增强因子与其长径比的函数关系为β=h/ρ+2.00.     

银纳米立方颗粒表面等离子激元增强β-NaYF4∶Er3+,Yb3+上转换的研究

分别采用化学还原法和共沉淀法合成银纳米立方颗粒和β-NaYF4∶Er3+,Yb3+上转换纳米发光材料.银纳米立方颗粒的表面等离子共振吸收宽带位于370 ～750 nm.在油酸溶液体系中,实现了银纳米立方颗粒对上转换纳米材料荧光的表面等离子激元增强,研究了银纳米立方颗粒的掺杂浓度对上转换红光和绿光发射的影响.当银纳米立方颗粒掺杂浓度为2.0;时,对β-NaYF4∶Er3+,Yb3+上转换发光增强达到最大.红光和绿光上转换发射对应的最大增强因子分别为1.97和1.79.     

基于偶极子点光源模型光子晶体LED出光效率的研究

利用三维时域有限差分法(FDTD)对光子晶体LED出光效率的影响因素进行分析,比较了电偶极子和磁偶极子点光源模型对LED出光效率的影响,研究不同极化角偶极子点光源下光子晶体LED中的出光效率。数值计算结果表明:极化角越小,偶极子点光源在LED出光效率增强因子越大,磁偶极子点光源模型与电偶极子点光源模型相比,极化角对出光效率增强因子的影响明显减小。基于磁偶极子点光源模型,考虑极化角的影响优化设计一种空气孔三角晶格光子晶体LED结构,其出光效率增强因子高达4.5。     

单壁碳纳米管场发射计算

本文以Maxwell电磁场理论为基础,对金属型单壁碳纳米管场发射阴极尖端附近的电场进行了计算,给出了不同结构单壁碳纳米管尖端附近的电场分布,发现场强沿管的径向及轴向方向随与管尖端距离的增加而迅速下降,说明了碳纳米管产生的激发场为极强的小范围局域场。通过计算不同几何尺寸单壁碳纳米管的场增强因子随其长度、半径的变化曲线,发现单壁碳纳米管的场增强因子数值非常大,并且根据曲线的变化规律可知,越细越长的单壁碳纳米管具有更大的场增强因子,同时也表明了单壁碳纳米管作为场发射阴极具有低的阈值和大的发射电流密度。本文所得结果为单壁碳纳米管做场发射材料提供了理论参考。     

硅基AAO模板内电化学沉积ZnO纳米线及其光电性能研究

本文利用二次阳极氧化法在p型低阻〈100〉晶向的硅衬底上制备了AAO/Si,以硅基AAO为辅助模板,采用电化学沉积的方法以Zn(NO3).6H2O和HMT(C6H12N4)为原料,在80℃的水浴槽中制备了ZnO纳米线结构。采用SEM,XRD和拉曼光谱等手段对ZnO/AAO/Si复合结构进行表征。SEM图表明ZnO纳米线已成功组装到AAO/Si模板里,直径约45 nm,长度约为600 nm。XRD和拉曼光谱表明ZnO具有六角纤锌矿多晶结构。光致发光(PL)谱图表明ZnO/AAO/Si复合结构在565 nm附近有较宽黄绿发射峰,在395 nm附近有微弱的紫外发射峰。场发射测试结果表明,ZnO纳米线的场增强因子的β值为2490,场增强因子很高,具有广泛的应用前景。     

CeO2对β-Sialon-cBN复合材料显微结构和力学性能的影响

以CeO2作为烧结助剂,采用高温(1700℃)、高压(5 GPa)烧结,制备出β-Sialon-cBN陶瓷基复合材料,观察了样品的断面微观形貌,并测试了样品的气孔率、密度,抗弯强度和硬度.研究了不同百分含量的CeO2对β-Sialon-cBN复合材料的显微结构和相关力学性能的影响.结果表明:随着烧结助剂CeO2的加入,促进了β-Sialon与cBN之间的界面结合,β-Sialon长径比提高.结果增强了β-Sialon-cBN复合材料的致密性,使复合材料的抗弯强度和硬度增大.     

Ni(en)3[Ni(en)2Ag2(NCS)6]·H2O晶体的吸收光谱和EPR谱的研究

采用半自洽场(semi-SCF) d轨道模型和点电荷模型,建立起了过渡金属离子晶体局域结构、吸收光谱与EPR谱之间的定量关系,应用高阶微扰的方法,引入平均共价因子N,统一的解释了ENST晶体中过渡金属Ni2+在D4h对称的伸长和压缩八面体时的吸收光谱、顺磁g因子和零场分裂D的值,其计算结果与实验发现较好的符合,同时本文还确定了实验中测得的零场分裂D的符号以及在实验中未测得的部分吸收光谱的值.     

直拉硅单晶中双空洞长大动力学的相场模拟

为了研究硅单晶直拉法生长过程中双空洞的长大动力学以及空洞间的相互作用机理,采用已建立的空洞演化的相场模型及其应用程序,模拟研究了直拉硅单晶生长过程中双空洞演化和相关因素的影响规律.结果表明:所建相场模型能够有效地模拟基体中空位扩散和双空洞长大的过程;双空洞长大趋势随着模拟时间和初始空位浓度的增强而加强;随着空洞初始中心间距的增加和初始空位浓度的减小,双空洞长大由相互融合模式转变为独立长大模式.     

基于银纳米颗粒的PCF SERS传感器优化设计

为充分发挥表面增强拉曼散射(SERS)光子晶体光纤(PCF)传感器的应用价值,对实芯PCF的结构、银纳米颗粒结构参数对传感性能的影响进行研究与对比,据此设计出适用于PCFSERS传感的实芯PCF以及银纳米颗粒的形状、大小、间距等参数.经数值计算,入射波长为785 nm时,设计的实芯六孔PCF模场面积可达25.8 μm2,并能够实现单模传输.而半径为38 nm的银纳米球,间距为0.7nm时能够产生最大的SERS增强因子.研究证明,设计的实芯PCF在785 nm输入波长下能够提供理想的活性面积,银纳米颗粒的形状、尺寸、间距对SERS性能影响严重,而且与入射波长有很强的依赖关系.     

Modelling of mechanism of agglomeration of KCl crystallization

The article presents an analysis into agglomeration during KCl vacuum crystallization. The theoretical and experimental investigations into the mechanism of agglomeration during mass crystallization result in an extension of the growth phenomena within the known model equations. The basis for this is essentially constituted by the collision model concepts of the theory of floculation in disperse systems. The parameters derived from the microprocess analysis (energy dissipation, content of solids, growth rate of individual grains) lead to model equations which are confirmed by laboratory and test trials.     

Relationship of Morphological Types of Dynamic Forms of Crystals

Crystallography Reports - The relationship of morphological spectra (sets of data on the morphological types of real polyhedral crystals and their probabilities under current physicochemical...     

A review of measurement of thermophysical properties of silicon melt

Measurements of thermophysical properties of Si melt and supplementary study of X-ray scattering/diffraction by the authors' group were reviewed. The values obtained differed variously from those of literature. Density was 2–3% larger, surface tension 20–30% smaller, viscosity up to 40% larger, electrical conductivity 8% smaller, spectral emissivity more or less in good agreement with literature values, and thermal diffusivity a few percent larger. An anomalous density jump was found near the melting point. Surface tension and viscosity also showed anomaly. A strange time-dependent change of density was observed over 3 h after melting. X-ray analyses suggested a slight change in local atom ordering, but showed no sign of cluster formation. An addition of 0.1 at% gallium caused the density jump to disappear, while that of boron caused no change. An EXAFS study of the former melt indicated a strong interaction between Ga and Si atoms as if molecules of GaSi₃ existed. The implications of the measured properties are a possibility of soft-turbulence in an Si melt in a relatively large crucible, a more complicated manner of intake of oxygen depleted molten Si from the free surface region to underneath the growing crystal, and a relaxation of the melt after melting arising from trapped gas species.     

Generation of crystal structures of heteromolecular compounds by the method of discrete modeling of packings

Within the method of discrete modeling of packings, an algorithm of generation of possible crystal structures of heteromolecular compounds containing two or three molecules in the primitive unit cell, one of which has an arbitrary shape and the other (two others) has a shape close to spherical, is proposed. On the basis of this algorithm, a software package for personal computers is developed. This package has been approved for a number of compounds, investigated previously by X-ray diffraction analysis. The results of generation of structures of five compounds—four organic salts (with one or two spherical anions) and one solvate—are represented.     

Development of Pauling's concepts of geometric characteristics of atoms

The evolution of the geometric characteristics introduced by Pauling and their dependence on the specific features of the structure and chemical bonds have been considered. The values of the covalent and van der Waals radii are given as well as their relationships and mutual transitions.     

Velocities of Disappearance and Lifetime of Faces of Growing Crystals

The formulae for absolute R_disap and relative R velocities of disappearance and lifetime τ of faces of growing crystals have been derived for stationary growth. It was shown that the quantities are determined by the relative growth velocity R_A/R_critA of the vanishing face A with respect to the critical growth velocity R_critA and by the geometry of a crystal expressed by the trigonometric functions of interfacial angles β and γ formed between face A and the adjacent faces. R increases and τ decreases with the increase in R_A/R_critA to certain limiting values. The calculations have been verified and illustrated by the experimental results for triclinic potassium bichromate (KBC) crystals. Results enable ones to predict values of velocities of disappearance and lifetimes of undesirable, supplementary faces of any real crystal.     

Comparative analysis of two methods of calculation of the orientation of domain walls in ferroelastics

Two types of domain-wall equations are analyzed: the equations derived by the Sapriel method and the equations obtained by interface matching of the thermal-expansion tensor. It is shown that, for W-type domain walls, these methods yield the same equations. For W′-type domain walls, the equations obtained by different methods coincide for proper ferroelastics and differ for improper ferroelastics.     

Dependence of the parameters of equations of viscous flow on chemical composition of silicate melts

The temperature dependence of viscosity of silicate melts is discussed in the framework of the Avramov–Milchev (AM) equation. The composition is described by means of two parameters: the molar fraction, x, and the “lubricant fraction”, l. The molar fraction is the sum of the molar parts x_i of all oxides dissolved in SiO₂, the molar fraction of the latter being 1 ? x. It is shown that, with sufficient precision, two of the parameters of the AM equation can be presented as unique functions of the molar fraction. On the other hand, x is not sufficient to determine properly the reference temperature T_r , at which viscosity is η_r = 10¹³ [dPa.s]. Therefore, additional parameter, “lubricant fraction” l, is introduced. For each of the components, l_i is a product of molar part x_i and a specific dimensionless coefficient 0 ≤ k_i ≤ 1 accounting for the specific contribution of this component to the increased mobility of the system. It is demonstrated that, for l > 0, the reference temperature is related to the “lubricant fraction” l through the reference temperature T_r,SiO2 of pure SiO₂.