氧化锌纳米带中的面缺陷

面缺陷是纳米带中非常普遍和非常重要的一类缺陷.在有些情况下,面缺陷对于高表面能指数面的出现起着决定性的作用, 同时,它们可以诱导纳米带沿着特殊的方向生长.面缺陷可以是孪晶或双晶,层错和由杂质原子聚集在特定原子面所形成的间隙原子层.在本文中,利用透射电子显微术,我们将介绍氧化锌纳米带中被发现的几种面缺陷.我们确认了两种孪晶/双晶结构,它们的孪晶面分别是(0113)和(2112)面.基面层错有I1 和I2两种.在大尺寸的纳米带中,I1基面层错可以折叠到(2110)面形成棱面层错.当少量的In离子掺入氧化锌纳米带后,我们发现伴随着杂质In在基面的聚集,形成了两种倒反畴界.     

堆垛层错和温度对纳米多晶镁变形机理的影响

本文采用分子动力学模拟方法研究了在拉伸载荷下,堆垛层错和温度对纳米多晶镁力学性能的影响,在模拟中,采用嵌入原子势描述镁原子之间的相互作用．计算结果表明：在纳米晶粒中引入堆垛层错能明显增强纳米多晶镁的屈服应力,但堆垛层错对纳米多晶镁杨氏模量的影响很小;温度为300．0K时,孪晶在晶粒交界附近形成,孪晶随着拉伸应变的增加而逐渐生长．当拉伸应变达到0．087时,一种基面与X—Y面成大约35°角且内部包含堆垛层错的新晶粒成核并快速增长．也就是说,孪晶和新晶粒的形成和繁殖是含堆垛层错的纳米多晶镁在300．0K温度下的主要变形机理．模拟结果也显示,当温度为10．0K时,位错的成核和滑移是含堆垛层错的纳米多晶镁拉伸变形的主要形式．     

ZnO双晶纳米梳

以纯锌粉作为原料，用气相输运法在650℃合成了ZnO双晶纳米梳结构，并用高分辨透射电镜 及选区电子衍射等方法对其微观结构进行了研究.结果表明双晶纳米梳两侧的齿针呈一定角 度以孪晶方式对称生长，其孪晶面为(1 1-3)，两侧齿针都垂直于孪晶界，其直径均匀分布 在50—100nm，每一侧梳背和齿针的生长方向均分别为〈0 1-1 0〉和〈0 0 0 1〉.由于孪晶 造成了晶体取向的变化，基于镜像对称的特征，ZnO双晶纳米梳两侧梳背的外缘可以均为Zn 终结的(0 0 0 1)面，因此都可以发生自催化作用并形成分支结构，这种纳米结构的生长过 程与王中林等人提出的极性生长机理相符合. 关键词： 氧化锌 纳米梳 双晶 极性生长     

晶体相场方法模拟纳米孪晶结构

应用双模晶体相场模型,模拟共格纳米孪晶结构.结果表明:球状晶粒生长成的共格孪晶片层,在共格面上的原子排列有变形,容易出现位错;条状晶粒凝固生长成的共格孪晶界,比用球状晶粒长大生成的共格孪晶界的原子排列整齐.应用晶体相场模型,可以精确计算纳米孪晶带的厚度,设计和控制带内的原子层数,实现人工操纵纳米共格孪晶片层结构,指导实验研究纳米孪晶结构及其与性能的关系.     

体心立方Ta的广义面错能及在Ⅱ型裂纹尖端初始塑性研究中的应用

基于嵌入原子势考察体心立方(bcc)金属Ta的广义层错能和广义孪晶能并获得广义层错能和广义孪晶能曲线. 研究表明,bcc Ta的广义层错能曲线与面心立方金属的广义层错能曲线有明显差异,Ta的广义层错能曲线不存在明显的能量极小值,位错主要以全位错的形式发射. 不同原子厚度的广义孪晶能曲线表明4个原子层的孪晶能曲线开始出现亚稳定的能量极小值,5个原子层的孪晶能曲线出现稳定的能量极小值. 为进一步验证广义层错能和广义孪晶能曲线揭示的塑性变形机理,采用准连续介质力学多尺度方法研究Ⅱ型裂纹尖端的初始塑性变形过程. 关键词： 广义层错能 广义孪晶能 体心立方金属钽 Ⅱ型裂纹     

高压导致纳米TiO2形变的电子显微研究

α-PbO₂相TiO₂高压相具有适宜的带隙能和可见光范围的光催化能力,是一种适用于可见光、高效且环保的光催化材料.本文使用金刚石对顶压砧对锐钛矿纳米球进行加压-卸压处理得到了α-PbO₂相TiO₂高压相.利用透射电子显微镜对比初始样品和卸压样品,观察结果表明晶粒发生了明显形变,高分辨图显示其晶粒中存在大量[100]方向层错和形变孪晶,其中亚微米级晶粒中形成了透镜形片层结构的形变孪晶带;纳米级晶粒中形成了扇形多重形变孪晶.研究表明高压下锐钛矿TiO₂可以发生明显的形变,其形变的微观机制与金属类似,主要为形变孪晶和层错滑移,形变孪晶的形成存在明显的尺寸效应.这些结果为TiO₂高压相变的尺寸效应研究提供了一个新的切入点,同时还为制备孪晶α-PbO₂相TiO₂高压相提供了方法.     

合金催化制备氧化锌纳米双晶薄片及其结构表征 (cited: 1)

借助气相输运凝结方法,采用Ag_xAu_1-x合金作为催化剂,在较低的650 oC下成功制备出氧化锌纳米双晶薄片. 高分辨结构表征证实该薄片中存在{10-13}孪晶界面. 系列地对比实验表明高的锌蒸汽浓度和Ag_xAu_1-x合金催化作用是孪晶成核的必要条件. 还发现衬底上制备出的氧化锌纳米孪晶薄片的密度可以通过合金催化剂中的银金成分比例加以调节.     

单晶Cu(001)薄膜塑性变形的分子动力学模拟

使用分子动力学方法,模拟研究了单晶Cu(001)薄膜在双向等轴拉伸应变下的塑性变形行为.当应变超过一定值时,样品通过产生位错、层错及孪晶而发生塑性变形.当应变相对较低时,不全位错首先在薄膜表面形核并在密排面上滑移,留下堆积层错;当应变增加时,位错在表面与内部同时成核生长,层错数量也随之增加.分析了相邻滑移面上的位错之间相互作用形成孪晶的微观过程.材料内部形成大量堆积层错及孪晶后,较大孪晶的密排面上的原子也会发生滑移,形成孪晶内部的层错结构以释放残余应力.     

基于准连续介质方法模拟纳米多晶体Ni中裂纹的扩展

通过准连续介质方法模拟了纳米多晶体Ni中裂纹的扩展过程.模拟结果显示:裂纹尖端的应力场可以导致晶界分解、层错和变形孪晶的形成等塑性形变,在距离裂纹尖端越远的位置,变形孪晶越少,在裂纹尖端附近相同距离处,层错要远多于变形孪晶.这反映了局部应力的变化以及广义平面层错能对变形孪晶的影响.计算了裂纹尖端附近区域原子级局部静水应力的分布.计算结果表明:裂纹前端晶界处容易产生细微空洞,这些空洞附近为张应力集中区,并可能促使裂纹沿着晶界扩展.模拟结果定性地反映了纳米多晶体Ni中的裂纹扩展过程,并与相关实验结果符合得很好     

CVD金刚石薄膜孪晶形成的原子机理分析

采用X射线衍射技术、电子背散射衍射技术和扫描电镜分别观察了不同甲烷浓度条件下沉积的CVD自支撑金刚石薄膜的宏观织构、晶界分布和表面形貌. 研究了一阶孪晶在金刚石晶体{111}面生长的原子堆垛过程. 结果表明，由于一阶孪晶〈111〉60°的取向差关系以及{111}面的原子堆垛结构，使{111}面上容易借助碳原子的偏转沉积产生一阶孪晶. 低甲烷浓度时，碳原子倾向于在表面能较低的{111}面沉积，为孪晶的形成提供了便利，且高频率孪晶使薄膜织构强度减弱. 甲烷浓度升高使生长激活能较小的{001}面成为主要前沿生长面，因而只有〈001〉晶向平行薄膜法向的晶粒能够不断长大，因此孪晶形核概率明显减小. 另外，在薄膜中发现二阶孪晶，并对二阶孪晶的形成进行了分析. 关键词： 金刚石薄膜 孪晶 原子机理 取向差     

Structures of planar defects in ZnO nanobelts and nanowires

Quasi-one-dimensional (1D) nanostructures, such as nanowires, nanobelts and nanorods, are the forefront materials for nanotechnology. To date, such nanostructures have been synthesized for a wide range of semiconductors and oxides, and they are potential building blocks for fabricating numerous nano-scale devices. 1D ZnO nanostructures, due to its unique semiconducting, piezoelectric, and bio-safe properties, have received wide attention. From structure point of view, a common characteristic of ZnO nanostructures is that they are mostly dislocation-free. However, planar and point defects do frequently exist in such nanostructures. The objective of this paper is to present detailed electron microscopy study about the structures of planar defects, such as stacking faults, twins, inversion domain walls that existed in 1D ZnO nanostructures. These planar defects are important for understanding the growth mechanism and relevant physical and possibly chemical properties of 1D ZnO nanostructures.     

Effects of V/Ⅲ ratio on a-plane GaN epilayers with an InGaN interlayer

The effects of V/Ⅲgrowth flux ratio on a-plane GaN films grown on r-plane sapphire substrates with an InGaN interlayer are investigated.The surface morphology,crystalline quality,strain states,and density of basal stacking faults were found to depend heavily upon the V/Ⅲratio.With decreasing V/Ⅲratio,the surface morphology and crystal quality first improved and then deteriorated,and the density of the basal-plane stacking faults also first decreased and then increased.The optimal V/Ⅲratio growth condition for the best surface morphology and crystalline quality and the smallest basalplane stacking fault density of a-GaN films are found.We also found that the formation of basal-plane stacking faults is an effective way to release strain.     

Complex and superlattice stacking faults in D019 Co3W

Planar defects present in annealed D0₁₉?Co₃W crystals have been investigated by conventional transmission electron microscopy. Although a predominance of superlattice stacking faults was observed, five antiphase boundaries and four complex stacking faults were identified. All planar defects were observed in locked configurations or ended at grain boundaries. A comparison of relative defect energies has been carried out with a geometrical model based on pairwise interaction energies. The results suggest that the relative number of defects is not directly related to their expected energy, but rather has origin in locked configurations adopted during crystal growth and annealing.     

New source of stacking faults in heteroepitaxial systems

A new stacking fault formation mechanism has been observed for the first time in ZnO/LiTaO(3) heteroepitaxial films. High resolution electron microscopy studies combined with electron diffraction and numerical image computation suggest that the observed type I1 intrinsic stacking faults in an epitaxial film can be dominantly formed as a result of tilting of the lattices between films and substrate required to maintain a particular orientation relationship.     

Polarity and inverse boundary of Sn-doped ZnO bicrystal nanobelts determined by electron energy-loss spectroscopy

Polarity in Sn-doped ZnO bicrystal nanobelts has been investigated using electron energy-loss spectroscopy. The nanobelts are composed of two domain boundaries extending along the axial direction. It is confirmed that the nanobelts are Zn terminated at both sides. Examinations of high-resolution transmission electron microscopy and electron energy-loss spectroscopy show that one domain boundary results from a stacking fault, and the other originates from Sn-ion insertion, which leads to an inverse domain boundary. A possible atomic stacking model is proposed.     

β—SiC外延层中晶体缺陷的观察

用腐蚀法研究了β-SiC外延层中的晶体缺陷。腐蚀剂为熔融氢氧化钾。三角形尖底蚀坑对应于位错。在β-SiC中的全位错为立方晶系的73°位错和60°位错。不同堆垛方式的β-siC生长层相遇时将形成{111}交界层错,其腐蚀图象为平行于<110>方向的直线。60°位错可分解为两个1/6<112>SchockLey不全位错,并夹着一片{111}层错构成扩展位错。三个1/6<110>压杆位错与三片{111}层错可构成层错锥体。正、反堆垛的β-SiC可形成尖晶石律双晶,双晶面为(111)。腐蚀法和X射线劳厄法证实了这种双晶的存在。 关键词：     

A systematic investigation of stacking faults in magnesium via first-principles calculation

The stacking faults of crystal magnesium have been studied systematically by means of first-principles calculation within the generalized gradient approximation (GGA). The generalized stacking fault (GSF) energy surfaces for four kinds of basal stacking faults as well as other non-basal stacking faults in the prismatic and pyramidal planes have been gained using a supercell approach with the supercell tilling technique. The most likely slip directions for the formation of these stacking faults in the corresponding slip plane were determined, and the generalized stacking fault energy curves along the most likely slip directions were derived, then the stable and unstable stacking energies were obtained and discussed. The present results are helpful for further investigation of dislocations and the correlative mechanical properties.     

GaN晶体中堆垛层错的高分辨电子显微像研究

借助高分辨电子显微像结合解卷处理的方法研究了GaN晶体中的堆垛层错.简要介绍了高分辨电子显微像的解卷处理原理，指出通过解卷处理可以把本来不直接反映待测晶体结构的高分辨电子显微像转换为直接反映晶体结构的图像.用高分辨电子显微像观察了GaN晶体中的堆垛层错，对高分辨电子显微像作了解卷处理.在解卷像上清晰可见缺陷核心的原子排列情况，据此确定了层错的类型.此外，还讨论了解卷处理在研究晶体缺陷中的效用. 关键词： GaN 晶体缺陷 高分辨电子显微学 解卷处理     

Investigating stacking faults in nonpolar gallium nitride films using X-ray diffraction

Nonpolar (11-20) GaN films with different basal-plane stacking fault (BSF) densities (determined using transmission electron microscopy) were investigated using X-ray diffraction. Diffuse streaking from I₁ and I₂ BSFs was observed in reciprocal space maps of the 10-10 and 20-20 reflections. X-ray calibration curves for BSF density determination can be plotted using the diffusely scattered intensity of open detector 10-10 or 20-20 ω-scans measured at a fixed, large separation from the peak maximum. However, ab initio determination of stacking fault densities is not possible due to additional broadening from other defects. Similarly, ω-scan peak widths are poor indicators of BSF densities.     

Molecular dynamic studies of the interaction of a/6⟨112⟩ Shockley dislocations with stacking fault tetrahedra in copper. Part II: Intersection of stacking fault tetrahedra by moving twin boundaries

The interactions of moving twin boundaries with stacking fault tetrahedra (SFTs) have been studied by molecular dynamics. The results reveal a spectrum of processes occurring during these interactions. In general, they lead to damage of the parent SFT and formation of new defects in the twin lattice. The character of these defects depends on the nature of the twinning front, the size of the SFT and its orientation with respect to incoming dislocations. Typical structures that may be produced in the twin include product-SFTs, free vacancies, planar stacking faults bounded by partial dislocations, mutually linked stacking faults on non-coplanar {111} _T planes, small {111} _T tetrahedra and their partial forms. Dislocation mechanisms involved in the formation of these defects are being analyzed.