Faceting transitions in crystal growth and heteroepitaxial growth in the anisotropic phase-field crystal model

We modify the anisotropic phase-field crystal model(APFC),and present a semi-implicit spectral method to numerically solve the dynamic equation of the APFC model.The process results in the acceleration of computations by orders of magnitude relative to the conventional explicit finite-difference scheme,thereby,allowing us to work on a large system and for a long time.The faceting transitions introduced by the increasing anisotropy in crystal growth are then discussed.In particular,we investigate the morphological evolution in heteroepitaxial growth of our model.A new formation mechanism of misfit dislocations caused by vacancy trapping is found.The regular array of misfit dislocations produces a small-angle grain boundary under the right conditions,and it could significantly change the growth orientation of epitaxial layers.     

不同晶格基底上薄膜生长的Monte Carlo模拟研究

利用Monte Carlo(MC)方法模拟研究了四方和六方晶格基底上薄膜生长的初始阶段岛的形貌和岛的尺寸与基底温度和入射粒子剩余能量之间的关系.模型中考虑了粒子的沉积、吸附粒子的扩散和蒸发等过程.结果表明,基底晶格结构对薄膜生长具有明显影响.当基底温度为300K、入射粒子剩余能量为0时,四方晶格基底上薄膜的生长已经呈现明显的凝聚生长,随着基底温度或入射粒子剩余能量的增加,岛的数目变少、岛的平均尺寸变大.对于六方晶格基底,当入射粒子剩余能量为0、温度从300 K升高到350 K时,岛的形貌从分散生长向分形生长转变;当基底温度为300 K、入射粒子剩余射能量从0上升到0.05 eV时,岛由分散生长向分形生长转变.     

不同晶格基底上薄膜生长的Monte Carlo模拟研究

利用Monte Carlo（MC）方法模拟研究了四方和六方晶格基底上薄膜生长的初始阶段岛的形貌和岛的尺寸与基底温度和入射粒子剩余能量之间的关系. 模型中考虑了粒子的沉积、吸附粒子的扩散和蒸发等过程. 结果表明,基底晶格结构对薄膜生长具有明显影响. 当基底温度为300K、入射粒子剩余能量为0时,四方晶格基底上薄膜的生长已经呈现明显的凝聚生长,随着基底温度或入射粒子剩余能量的增加,岛的数目变少、岛的平均尺寸变大. 对于六方晶格基底,当入射粒子剩余能量为0、温度从300K升高到350K时,岛的形貌从分散生长向分形生长转变;当基底温度为300K、入射粒子剩余射能量从0上升到0.05eV时,岛由分散生长向分形生长转变.     

A stochastic model of three-dimensional crystal growth

This paper describes a stochastic model of crystallization from a gas or dilute solution. The model is limited to a crystal of rectangular symmetry whose surface has nonzero Miller indices. By a mapping into the modified KDP model, the kinetic growth coefficient can be given approximately as an analytic function of the Miller indices of the surface. Numerical simulations indicate that the aproximation is accurate within a few percent at all surface orientations.     

Correlation between growth of high-index faces, relative growth rates and crystallographic structure of crystal

According to contemporary crystal growth theories, crystals are bound by low-index faces which are the most slowly growing. However, high-index faces are observed in crystal habits more and more often. In this paper the growth of high-index faces is analysed from a crystallographic perspective. It is shown that the crystallographic structure of a given crystal, expressed by the trigonometric function of appropriate interfacial angles, influences to great degree the crystallisation process and the morphology of crystals, in particular the behaviour of high-index faces. Additionally, it is concluded that at particular crystallographic structure of a crystal, a given high-index face may exist in the habit and develop its size, although it grows much faster than the neighbouring faces. Received 31 July 2001     

A simple theoretical model for evaluating the ability to form a single crystal

A simple theoretical model proposed recently to evaluate the ability of bulk materials to form single crystals is further tested via vast molecular dynamics simulations of growth for fcc (Ni,Cu,Al,Ar) and hcp (Mg) crystals,especially applied to the growth of bcc (Fe) crystal,showing that the validity of the model is independent of crystal types and the interaction potentials of the constitute atoms.     

籽晶尺寸对宝石级金刚石单晶生长的影响

本文在国产六面顶压机上,在5.6 GPa, 1250—1450℃的高压高温条件下,分别选用边长0.8, 1.5和2.2 mm三种尺寸的籽晶,系统开展了Ib型宝石级金刚石单晶的生长研究.文中系统考察了籽晶尺寸对宝石级金刚石单晶生长的影响.首先,考察了籽晶尺寸变化对宝石级金刚石单晶裂晶问题带来的影响.研究得到了籽晶尺寸变大,裂晶出现概率增加的晶体生长规律.其次,在25 h的生长时间内,考察了上述三种尺寸籽晶生长金刚石单晶时,生长时间与单晶极限生长速度的关系.得到了选用大尺寸籽晶,可以提高优质单晶合成效率、降低合成成本的研究结论.借助扫描电子显微镜和光学显微镜,对三种尺寸籽晶生长金刚石单晶的表面形貌进行了标定.最后,傅里叶微区红外测试,对三种尺寸籽晶生长宝石级金刚石单晶的N杂质含量进行了表征.研究得到了选用大尺寸籽晶实现快速生长金刚石的同时,晶体的N杂质含量会随之升高的晶体生长规律.     

Crack growth on the basal plane in single crystal zinc: experiments and computations

Crack propagation on the basal planes in zinc was examined by means of in situ fracture testing of pre-cracked single crystals, with specific attention paid to the fracture mechanism. During quasistatic loading, crack propagation occurred in short bursts of dynamic crack extension followed by periods of arrests, the latter accompanied by plastic deformation and blunting of the crack-tip. In situ observations confirmed nucleation and propagation of microcracks on parallel basal planes and plastic deformation and failure of the linking ligaments. Pre-existing twins in the crack path serve as potent crack arrestors. The crystallographic orientation of the crack growth direction on the basal plane was found to influence both the fracture load as well as the deformation at the crack-tip, producing fracture surfaces of noticeably different appearances. Finite element analysis incorporating crystal plasticity was used to identify dominant slip systems and the stress distribution around the crack-tip in plane stress and plane strain. The computational results are helpful in rationalizing the experimental observations including the mechanism of crack propagation, the orientation dependence of crack-tip plasticity and the fracture surface morphology.     

Protein crystal growth: An approach based on phase diagram determination

There is an increasing need to rationalize protein crystal growth, mostly carried out so far by trial-and-error. The phase rule gives the number of conditions necessary to specify the state of protein crystallization in equilibrium. Unsaturated and supersaturated regions are distinguished in phase diagrams. Examples of such diagrams for protein crystals are tabulated. To determine the phase diagrams reliably, the following items are discussed: (1) proper crystallization methods, (2) the length of time needed for establishing equilibrium, and (3) the importance of specifying the kind of solid state. Various crystallization methods are compared as to their effect on the solution system by using the phase diagrams, and the potential usefulness of the diagrams for crystallizing new proteins is discussed.     

直拉硅单晶生长过程中工艺参数对相变界面形态的影响

为改善晶体相变界面形态,提高晶体品质,提出了一种融合浸入边界法（immersed boundary method,IBM）和格子Boltzmann法（lattice Boltzmann method,LBM）的二维轴对称浸入边界热格子Boltzmann模型来研究直拉法硅单晶生长中的相变问题.将相变界面视为浸没边界,用拉格朗日节点显式追踪相变界面;用LBM求解熔体中的流场和温度分布;用有限差分法求解晶体中的温度分布.实现了基于IB-LBM的动边界晶体生长过程研究.得到了不同晶体生长工艺参数作用下的相变界面,并用相变界面位置偏差绝对值的均值和偏差的标准差来衡量界面的平坦度,得到平坦相变界面对应工艺参数的调整方法.研究表明,相变过程与晶体提拉速度、晶体旋转参数和坩埚旋转参数的相互作用有关,合理地配置晶体旋转参数和坩埚旋转参数的比值,能够得到平坦的相变界面.     

Synthesis, crystal growth and characterization of 1,5-diphenylpenta-1,4-dien-3-one: An organic crystal

1,5-Diphenylpenta-1,4-dien-3-one ( dibenzalacetone, DBA) was synthesized by a base-catalyzed aldol condensation reaction between benzaldehyde and acetone. High quality single crystals have been grown by the slow evaporation of ethanol solution and the crystal belongs to monoclinic system with centrosymmetric space group C 2/c. The DBA crystals are transparent in the entire visible region and have a lower optical cutoff at ∼440 nm. It is stable up to 119 °C and has a good chemical stability. The high resolution X-ray diffraction curve (DC) indicates that the specimen is free from structural grain boundaries. Molecular packing leads to a centrosymmetric arrangement resulting in zero second harmonic generation (SHG; χ⁽²⁾=0) efficiency.     

铁基超导1111体系CaFeAsF的单晶生长和物性研究

自2008年发现铁基高温超导以来,人们对该体系的材料探索和物理性质开展了广泛而深入的研究.然而,作为最早被发现并且体材料中临界转变温度最高的一大类材料, 1111体系长期以来一直缺乏大尺寸高质量的单晶样品,这严重制约了对这一材料体系相关物理问题的深入研究.最近几年,氟基的1111体系材料CaFeAsF的单晶生长取得了较大进展:以CaAs作为助熔剂,在常压下成功地生长出了毫米尺寸高质量的CaFeAsF母体以及Co掺杂的超导体单晶;在此基础上,多个研究组利用不同实验手段对该体系的物理性质进行了研究,并得到了一些比较重要的结果.本综述对该方向的进展进行初步总结,内容涵盖晶体生长、各向异性、强场下的磁阻、磁力矩、红外光谱、高压调控、量子振荡等内容.     

各向异性表面张力对定向凝固中深胞晶生长的影响

利用匹配渐近展开法和多变量展开法求出定向凝固深胞晶生长的浓度场和界面形态的全局渐近解,研究各向异性表面张力对定向凝固深胞晶生长的影响.结果表明,各向异性表面张力对定向凝固过程深胞晶生长有显著的影响.随着各向异性表面张力增大,胞晶前端部分浓度减小而胞晶界面收缩;胞晶根部的浓度增大而界面曲率增大或根部的曲率半径减小,各向异性表面张力使得深胞晶界面振幅增加.本文结果能够计算定向凝固过程中深胞晶生长的浓度、界面形态.     

Effect of spatial refractive-index nonuniformities existed in a large-scale rapid growth KDP crystal on third-harmonic conversion

Effect of spatial refractive-index nonuniformities existed in a large-scale rapid growth KDP crystal (a type I frequency doubler at the wavelength of 1053 nm) on third-harmonic conversion is studied. Spatial refractive-index nonuniformities due to imperfections in the crystal structure which prohibit the attainment of phase matching at all locations in the crystal are measured with the orthogonal polarization interferometry technique. And a third-harmonic conversion experiment is conducted on a large-scale facility to investigate the influence of refractive-index nonuniformities on conversion efficiency and third-harmonic beam nearfield. According to the experimental results, refractive-index nonuniformities in this large-scale rapid growth KDP doubler do not reduce the third-harmonic conversion efficiency, but affect the third-harmonic beam nearfield.     

大尺寸KBr晶体生长及光透过性能的研究

采用提拉法生长工艺,对影响晶体透过率和吸收性能的因素进行了详细的分析,设计了合理的工艺参数,生长出了大尺寸(Φ150mm×150mm)、高透过率的溴化钾晶体(分子式:KBr)。透射谱结果表明其透过波段位于0.3-34μm,透过率高达80%左右。分析了散射颗粒形成的原因。     

单轴晶体和各向同性介质交界面上e光光线的折射

根据光在各向异性介质中遵从的Ｆｅｒｍａｔ 原理,较系统地讨论了单轴晶体和各向同性介质交界面上的ｅ 光（ 非常光） 光线的折射,得到了光轴在任意取向情况下的折射基本公式。同时给出一般情况下确定ｅ 光线折射角的具体解。在此基础上对几种特殊的光轴取向给予了较详细的讨论。最后讨论了ｅ 光线的折射公式与ｅ 光波法线的折射定律的等价性,从而说明Ｆｅｒｍａｔ 原理与光的电磁波理论存在内在的一致性。     

各向异性界面动力学与各向异性表面张力的相互作用对定向凝固过程中深胞晶生长的影响

通过应用匹配渐近展开法和多变量展开法研究了各向异性界面动力学与各向异性表面张力的相互作用对定向凝固过程中深胞晶生长的影响.结果表明:当各向异性界面动力学与各向异性表面张力的偏好方向之间相差角度为θ_0时,θ_0会对深胞晶生长形态产生影响;当0≤θ_0≤π/4时,随着θ_0的增大,深胞晶的指状界面全长减小,深胞晶根部的深度减小,根部附近界面的曲率减小,而曲率半径增大;当π/4≤θ_0≤π/2时,随着θ_0的增大,深胞晶的指状界面全长增大,深胞晶根部的深度增大,根部附近界面的曲率增大,而曲率半径减小.     

FEM simulations and experimental studies of the temperature field in a large diamond crystal growth cell

We investigate the temperature field variation in the growth region of a diamond crystal in a sealed cell during the whole process of crystal growth by using the temperature gradient method (TGM) at high pressure and high temperature (HPHT). We employ both the finite element method (FEM) and in situ experiments. Simulation results show that the temperature in the center area of the growth cell continues to decrease during the process of large diamond crystal growth. These results are in good agreement with our experimental data, which demonstrates that the finite element model can successfully predict the temperature field variations in the growth cell. The FEM simulation will be useful to grow larger high-quality diamond crystal by using the TGM. Furthermore, this method will be helpful in designing better cells and improving the growth process of gem-quality diamond crystal.