KTiOPO4晶体理论习性

为了解决复杂结构离子晶体接触能E_att计算上的困难,本文给出了按PBC(periodic bond chain)理论导出的公式,并将其编成计算机程序。应用PBC理论,从KTiOPO₄晶体结构,对其界面进行分类表明,{100},{011}为F单形;{210},{101}和{010}为较重要的S单形;而{001}单形的晶面,属K面。根据以上公式及程序对各单形E_att进行了计算,得出了各晶面的相对重要性,其结果与观测结果符合得很好。文中提出的公式 关键词：     

KTiOPO_4晶体理论习性

为了解决复杂结构离子晶体接触能E_(att)计算上的困难,本文给出了按PBC(periodic bondchain)理论导出的公式,并将其编成计算机程序。应用PBC理论,从KTiOPO_4晶体结构,对其界面进行分类表明,{100},{011}为F单形;{210},{101}和{010}为较重要的S单形;而{001}单形的晶面,属K面。根据以上公式及程序对各单形E_(att)进行了计算,得出了各晶面的相对重要性,其结果与观测结果符合得很好。 文中提出的公式及程序,能直接用于计算属于立方、四方、正交晶系的离子晶体E_(att)。     

bcc Fe中刃型位错的结构及能量学研究

基于位错理论，利用分子动力学方法建立了〈100〉{010}，〈100〉{011}，1/2〈111〉{011}和1/2〈111〉{112}刃型位错的芯结构，并计算了这四种刃型位错的形成能、位错芯能量和芯半径.计算结果表明：〈100〉{010}和〈100〉{011}刃型位错的形成能比1/2〈111〉{011}和1/2〈111〉{112}刃型位错的要高，这表明〈100〉刃型位错比1/2〈111〉刃型位错更难形成.而〈100〉{010}和〈100〉{011}刃型位错的芯半径比1/2〈111〉{011}和1/2〈111〉{112}刃型位错的小，这说明在1/2〈111〉刃型位错中位于奇异区的原子数多于〈100〉刃型位错，而这些原子要比完整晶体中的原子具有更大的活性.可见，1/2〈111〉刃型位错比〈100〉刃型位错更易运动，且〈100〉刃型位错在bcc Fe中难以形成. 关键词： bcc Fe 刃型位错 分子动力学模拟     

C60单晶的表面形貌与生长缺陷

用气相法生长出了毫米尺寸的具有规则晶面和金属光泽的高质量的纯C₆₀单晶.X射线衍射分析表明,C₆₀单晶在室温下具有面心立方(fcc)结构,晶格常数为α=1.4199(4)nm。用扫描电子显微镜和光学显微镜观察了C₆₀单晶的形貌,除观察到fcc结构的晶体所特有的{111}和{200}两种稳定晶面以及非常容易形成的孪晶之外,还发现了在{111}面上的树枝状、垄状和生长丘以及在{200}面上的树枝状、游泳池状和生长丘的生长缺陷。对C_{60 关键词：}     

On the core structure and mobility of the 〈100〉{010} and 〈100〉{01^-1} dislocations in B2 structure YAg and YCu

Dislocations are thought to be the principal mechanism of high ductility of the novel B2 structure intermetallic compounds YAg and YCu.In this paper,the edge dislocation core structures of two primary slip systems 〈100 〉{010} and 〈100 〉 {011} for YAg and YCu are presented theoretically within the lattice theory of dislocation.The governing dislocation equation is a nonlinear integro-differential equation and the variational method is applied to solve the equation.Peierls stresses for 〈100 〉 {010} and 〈100 〉 {011} slip systems are calculated taking into consideration the contribution of the elastic strain energy.The core width and Peierls stress of a typical transition-metal aluminide NiAl is also reported for the purpose of verification and comparison.The Peierls stress of NiAl obtained here is in agreement with numerical results,which verifies the correctness of the results obtained for YAg and YCu.Peierls stresses of the 〈100 〉 {011} slip system are smaller than those of〈100 〉 {010} for the same intermetallic compounds originating from the smaller unstable stacking fault energy.The obvious high unstable stacking fault energy of NiAl results in a larger Peierls stress than those of YAg and YCu although they have the same B2 structure.The results show that the core structure and Peierls stress depend monotonically on the unstable stacking fault energy.     

不同晶面银纳米晶高温熔化的各向异性

采用嵌入原子势, 使用分子动力学方法, 模拟研究了银纳米晶高温弛豫过程中的热稳定性和熔化机制, 并引入均方位移和稳定寿命来分析它的结构和形状的演化过程. 结果表明: 对于沿相互垂直{110}, {211}和{111}面切割形成的近正方体截面纳米晶, 高温弛豫熔化存在明显的各向异性行为; (112) 面热稳定性最低, 最易熔化, 其次是(110) 面, 热稳定性最高的是(111) 面, 最难熔化; 三个不同晶面的最外层和次外层原子的稳定寿命极短, 且三个不同晶面之间相差很小, 没有明显差异; 对于具有相同晶面指数的晶面, 第三层及其以内的稳定寿命较长, 且依次微量增长, 但不同晶面第三层及其以内的寿命相差明显.     

铁的冲击相变机制的分子动力学研究

 用分子动力学方法模拟计算了在冲击波加载条件下，单晶铁中的结构相变（由体心立方结构α相到六角密排结构ε相），相互作用势采用铁的嵌入式原子势（EAM），单晶铁样品的尺寸为28.7 nm×22.9 nm×22.9 nm，总原子数为1.28×10⁶个。通过推动一个运动活塞对静止靶的作用来产生冲击压缩，加载方向沿单晶铁的[100]晶向。通过对原子位置的追踪，揭示了铁的冲击相变机制，计算结果表明相变机制包括两步：首先是在{011}面上的原子受到沿〈100〉晶向的压缩，使{011}面转化成正六角形密排面；然后是在{011}面上原子沿〈0-11〉晶向的滑移，完成由bcc结构到hcp结构的相变。同时发现滑移面只出现在与冲击波加载方向平行的(011)和(0-11)面上。     

沿〈111〉晶向冲击加载下铜中纳米孔洞增长的塑性机制

用分子动力学方法计算模拟了单晶铜中纳米孔洞（约φ1．3nm）在〈111〉晶向冲击加载过程中的演化及其周围区域发生塑性变形的过程。模拟结果的原子图像如图1所示，其中活塞速度为500m／s，图中所示为4族连续三层穿过孔洞中心的{111}晶面在4000个时间步时（处于拉伸应力状态）的原子排列图像。从面心立方铜晶体中位错成核及运动特点可知，当位错在{111}面上成核和运动后，将产生层错和部分位错结构，我们正是根据此特点来判断在某{111}晶面上是否有位错的成核和运动。从图1可以看到，沿〈111〉晶向冲击加载后，     

天然金刚石平行{100}的正常生长

利用同步辐射对天然金刚石晶体进行了形貌学研究,在近完事晶体内观察到晶体以平行{100}生长为主的正常生长,而不是前人所常见的平行{111}生长。生长带方向平行于（100）、（100）和（010）、（010）。生长带分布在偏离晶体中心的曲面内。由生长带的分布与形态可以观察到晶体不同晶面的生长速度具有明显差异。     

冲击波压缩下含纳米孔洞单晶铁的结构相变研究

利用分子动力学模拟方法对含纳米孔洞的单晶铁在冲击波压缩下的结构相变(由体心立方结构α到六角密排结构ε)进行了研究,单晶铁样品的尺寸为17.2nm×17.2nm×17.2nm，总原子数428341个，在样品的中央预置一个直径为1.12nm的孔洞，利用一活塞分别以350，500，1087m/s的速度撞击样品产生冲击波，对应的冲击波压缩应力分别为12，17，35GPa.撞击方向沿单晶铁的［100］晶向.计算结果表明，在冲击波压缩下，孔洞对铁中的相变起了诱导作用，伴随着孔洞的塌陷，相变首先出现在孔洞周围的(011)面和(011)面上，然后扩展到整个样品.通过分析冲击压缩下原子的位移历史，解释了相变的微观机制，发现孔洞周围的原子在{011}面上沿〈011〉晶向滑移，离孔洞中心距离越近的{011}面上的原子容易滑移，间隔一层的{011}面与相邻层原子的移动位移幅度不同，这种相对滑移导致出现了新的结构(hcp结构). 关键词： 相变 分子动力学 冲击波 纳米孔洞     

光子晶体光纤和波导

文章简述了光子晶体光纤和光子晶体波导的类型,导光原理及制作方法等,展示了近年来它们的进展及重要的应用前景。     

一维磁性光子晶体的电磁场分析和数值计算

本文探讨一维磁性光子晶体的概念和结构.提出了一种分析一维磁性光子晶体的法拉第旋转效应的电磁场方法.分析计算表明:嵌于光子晶体中的一层很薄的磁性材料将可获得比单独一层同样厚度的磁性材料大得多的法拉第旋转效应,从而从理论上验证了文献上的相关实验.同时也分析了一维磁性光子晶体用作光子晶体结构下的光隔离器等器件中的法拉第旋转器的可能.     

Growth and Crystallization Habit of a Novel Substrate Crystal LiGaO_2

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Building the pyramids: perfect bubble crystals

Abstract

The use of appropriate flat-sided pyramidal containers to grow ordered foams allows single crystals to be formed. In the case of face-centred cubic crystals, these have been prepared with up to 500 bubbles. Strained and deliberately defective crystals can also be grown. The growth of simple cubic and body-centred cubic crystals is limited by instability; preliminary results are presented for these, as well as ordered bidisperse foams.     

新型激光晶体Yb:KY(WO4)2的结构与光谱

采用顶部籽晶提拉法，以K₂W₂O₇为助溶剂，生长了Yb:KY(WO₄)₂新型激光晶体.经热重-差热分析，确定晶体熔点为1045℃，相变温度为1010℃.X射线粉末衍射测试，验证所生长的晶体为β-Yb:KY(WO₄)₂.晶体结构分析确定Yb:KY(WO₄)₂晶体由WO₆八面体连接而成，WO₆八面体是由双氧桥(WOOW)及单氧桥(WOW)构成.晶体粉末样品室温下的红外及拉曼光谱测试，确定WO₆原子基团、双氧桥及单氧桥的振动频率.晶体的吸收峰位于940nm，980nm，发射峰位于989nm—1030nm. 关键词： 晶体结构 光谱 晶体生长     

Observations of defect propagation in [100]-oriented opal-type photonic crystals

Charged colloidal suspensions have been used as experimental models for the study of crystal nucleation. Here we propose that the technique of template-assisted colloidal self-assembly can be used to visualize the effects of defect propagation in atomic crystal films produced using epitaxial growth. Templates with periodic line defects were used to grow [100]-oriented three-dimensional photonic crystals by means of the template-assisted colloidal self-assembly method, aided by capillary and gravitational forces. The defect propagation in the [100]-oriented photonic crystal was observed using scanning electron microscopy, both at the surface of the crystal and on cleaved facets. This method is useful in the understanding of defect propagation in the growth of colloidal films on templates - and the same approach may also prove useful for the understanding of atomic crystal growth on substrates with defects. Additionally, the deliberate incorporation of line defects may prove valuable as a way of introducing waveguide channels into three-dimensional photonic crystals.     

Flexomagnetoelectric interaction in cubic,tetragonal and orthorhombic crystals

The phenomenological theory of the flexomagnetoelectric coupling in crystals of the cubic, tetragonal and orthorhombic crystal systems has been suggested. Secondary role of the crystal structure chirality was shown. Oppositely, significant role of the crystallographic point group type (symmetric, alternating, dihedral or cyclic) in the flexomagnetoelectric coupling has been derived. It was shown, that conceptually new features of the flexomagnetoelectric effects are expected in the crystals of the cyclic groups (crystal classes 4/m, 4? and 4). Proposed verification of the theory is investigation of the domain wall bend details (changes of the effect symmetry). Special case of such verification near the compensation point is suggested. First-principles mechanisms of the flexomagnetoelectric interaction were discussed.     

Growth Rates of Edge-on Lamellar Crystals Confined in Polymer Thin Films

The growth rates of edge-on lamellar polymer crystals in variable thickness films were investigated in terms of dynamic Monte Carlo (MC) simulations. The growth rates linearly decreased with decreasing film thickness for the thinner films and were nearly constant for the thicker films. The mean stem lengths (crystal thickness) were also constant in different thickness films. The crystal widths parallel to the film thickness increased more slowly with increasing film thickness in the thinner films than that in the thicker films, indicating they were restrained by the film thickness. We propose that the growth rate of edge-on lamellar crystals in thin films is dominanted by the crystal width in the thinner films and by the crystal thickness in the thicker films; the variation of the film thickness can change the three-dimensional shape of the crystal growth front, also affecting the growth rate of the edge-on lamellar crystal.     

氧化锌晶体的水热法生长及性能表征

报道以块状氧化锌陶瓷为培养料,KOH、LiOH和H2O2的混合水溶液为矿化剂体系,采用水热法生长出尺寸为30mm×38mm×8mm的氧化锌晶体。氧化锌晶体 c(0001)和-c(0001)方向的生长速度分别为0.17,0.09mm/day。 c面的颜色为浅绿色,而-c面的颜色为深褐色。在室温下测得 c面的载流子浓度为104cm-3,电阻率为80Ω·cm,迁移率为100cm2/V·s。晶体(0001)面的双晶摇摆曲线的FWHM为45arc-sec。对氧化锌晶体 c面在室温条件下的光致发光谱和吸收光谱进行了测试分析。     

Advances in vanadate laser crystals at a lasing wavelength of 1 micrometer

Sapphire, garnet and vanadate crystals are the most prominent optical materials, and vanadates play important roles in optics, especially in lasers and nonlinear optics. Neodymium‐doped yttrium vanadate (Nd:YVO₄) is representative and available commercially. Based on Nd:YVO₄, several vanadate crystals are being developed with the goal of fulfilling the need for differential applications and improvement of certain operational aspects, such as with pulsed lasers or high‐power continuous‐wave lasers. In recent years, some important effects, including energy enhancement, bistability of output performance, self‐Raman frequency shifting, etc., and some novel applications, such as quantum optics, pulsed lasers modulated by the two‐dimensional crystals, etc., have been discovered with vanadates as gain materials. In this paper, the preparation, characterization and laser applications of vanadate laser crystals at the lasing wavelength of 1 micrometer, including YVO₄, GdVO₄, LuVO₄, Gd_xY_1–xVO₄ and Lu_xGd_1–xVO₄ (0 < x < 1) doped with Nd³⁺ and ytterbium (Yb³⁺) are systematically reviewed by highlighting the most recent research progress. Their specific properties are presented, generation mechanisms of novel physical effects are discussed, new applications are given and possible future applications proposed by focusing on some potential strengths.