体心立方多晶膜中应变能密度的各向异性分析

根据弹性理论和多晶膜的屈服强度公式，计算了附着在基体上体心立方多晶薄膜中不同取向晶粒中的应变能密度.结果表明：1）在屈服之前，对Fe和Ta两种薄膜，4个最小的应变能密度对应的晶粒取向依次为（100），（510），（410）和（511）；对Cr，Mo，Nb和V四种薄膜，4个最小的应变能密度对应的晶粒取向依次为（111），（332），（322）和（221）；对W膜，应变能密度与晶粒取向无关.2）在屈服的体心立方多晶膜中，4个最小的应变能密度对应的晶粒取向依次为（100），（111），（110）和（411）.从 关键词： 体心立方多晶薄膜 晶粒取向 应变能密度 织构     

晶粒尺寸对气相沉积薄膜磁取向生长的影响研究

为了研究强磁场下薄膜取向生长规律,采用真空蒸发气相沉积法分别制备了不同磁场方向生长的Zn和Bi薄膜.XRD结果发现磁化率差异较小的Zn薄膜在4T时产生了明显的取向生长,而磁化率差异较大的Bi薄膜在5T磁场强度还没有发生取向生长.SEM结果显示Zn薄膜和Bi薄膜晶粒尺寸上有明显的差别,利用Zn薄膜在4T磁场下的取向建立晶粒尺寸和取向生长的对应关系,提出薄膜发生取向时晶粒的磁化能须大于热能kT的420倍.薄膜是否发生取向生长取决于三个因素:薄膜单个晶粒的大小V,材料不同晶向的磁化率差异Δ关键词： 强磁场 磁取向 薄膜生长 材料电磁加工     

多晶薄膜屈服强度的一个模型

从位错运动的应力功和应变能关系导出了附着在基体上并有钝化层薄膜的屈服强度公式.该式表明多晶薄膜的屈服强度由两个影响因子（晶粒取向和位错类型）和三个强化因子（钝化层强化，基体强化和晶粒强化）确定.和已报道的实验结果基本一致表明了该模型的合理性. 关键词： 多晶薄膜 屈服强度     

LiGaO2衬底上ZnO外延膜的结构与光学特性

采用磁控溅射法在(001),(100)及(010)LiGaO2衬底上制备了ZnO薄膜,通过X射线衍射(XRD)、原子力显微镜(AFM)、透过光谱以及光致发光谱(PL)对薄膜的结构、形貌及光学性质进行了表征.结果表明LiGaO2衬底不同晶面上制备的ZnO薄膜具有不同的择优取向,在(001)、(100)及(010)LiGaO2上分别获得了[001]、[1100]及[1120]取向的ZnO薄膜;不同取向的ZnO薄膜表面形貌差异较大;薄膜在可见光波段具有较高的透过率;在ZnO薄膜的光致发光谱中只观察到了位于378 nm的紫外发射峰,而深能级发射几乎观察不到,(1100)取向的薄膜紫外发射峰强度最大,半高宽也最小,薄膜光致发光件质的差异丰要和晶粒尺寸有关.     

不同生长方向的La0.7Sr0.3MnO3薄膜结构及性能研究

利用磁控溅射方法,在(100),(110)和(111)LaAlO3(LAO)衬底上制备得到了不同生长方向的La0.7Sr0.3MnO3(LSMO)薄膜并对其结构及磁电学性能进行了系统研究.结果表明:LSMO薄膜完全按LAO衬底取向生长;(111)生长方向的薄膜由于晶格畸变程度最小,磁畴方向能较好的保持一致性,从而具有最大的磁饱和强度值;高的磁有序度减弱了巡游电子eg的自旋无序相关散射,有效降低了电阻.但外加磁场后电阻变化不明显,最大磁电阻值只有5.1%.     

薄膜中异常晶粒生长理论及能量各向异性分析

针对柱状晶薄膜，建立了异常晶粒生长理论模型.指出薄膜中的晶粒生长，除像传统的整体材料中的晶粒生长一样考虑晶界能外，还应当考虑表面能、界面能和应变能.对能量的各向异性进行了回顾性分析.从表面能的最小化考虑，面心立方和体心立方薄膜的择优取向或织构应分别为（111）和（110）；而从应变能的最小化考虑，面心立方和体心立方薄膜的择优取向或织构应分别为（110）和（100）. 关键词： 薄膜 异常晶粒生长 模型 织构     

ZnO薄膜的性质对水热生长ZnO纳米线阵列的影响

用水热法在ZnO薄膜上制备了直径、密度及取向可控的ZnO纳米线阵列。ZnO薄膜是通过原子层沉积(ALD)方法制备并在不同温度下退火处理得到的,退火温度对ZnO薄膜的晶粒尺寸、结晶质量和缺陷性质有很大的影响。而ZnO薄膜的性质对随后生长的ZnO纳米线的直径、密度及取向能起到调节控制的作用。通过扫描电子显微镜(SEM)、X射线衍射(XRD)仪和光致发光(PL)测试对ZnO薄膜和ZnO纳米线进行了表征。最后得到的垂直取向的ZnO纳米线阵列适合在发光二极管和太阳能电池等领域使用。     

CVD法制备ZnO薄膜生长取向和表面形貌

利用具有特定温度梯度的CVD设备,以锌粉和氧气为原料,在Si(100)衬底上制备了ZnO薄膜。研究发现,锌粉中加入某些氯化物后可以改变ZnO薄膜的生长取向。用FESEM观察ZnO薄膜的表面形貌,发现Zn和氯化物的量比为1∶1时,生长的ZnO薄膜表面晶粒呈菱形或三角形({101}面),当二者的量比为10∶1时薄膜表面晶粒呈六棱台形({001}面)。XRD分析结果证实,前者只观察到(101)和(202)衍射峰,而后者出现(002)衍射峰且其强度大于(101)衍射峰。改变衬底或温度后得到的结果相同。因此,作者认为氯化物改变薄膜生长取向的现象与衬底和生长温度无关,添加的氯化物起到降低ZnO{101}面表面能的作用,随着氯化物浓度的增加,薄膜从沿[001]方向生长逐渐转向沿[101]方向生长。     

ZnO薄膜的自组织设计及形貌控制

采用单源化学气相沉积(SSCVD)法,在Si(100)基片上通过改变前驱反应体与基片的入射角度,获得了可控柱状取向的ZnO薄膜.研究发现,入射角度的改变可使沉积薄膜中的柱状结构的生成方向倾斜.但X射线衍射(XRD)分析表明:ZnO薄膜的c轴(002)取向与入射角无关,且不沿ZnO柱状结构的生长方向取向.由于ZnO的(002)面为其表面自由能最低且原子密度高的晶面,ZnO薄膜的生长更易于在垂直于基片表面的方向c轴取向生长.     

Cu台阶面多层弛豫的第一性原理研究

采用基于密度泛函理论的第一性原理赝势平面波方法对Cu(311),(511),(331)和(221)四个高指数台阶表面的弛豫结构和弛豫后表面各层的电子特性进行了系统研究.发现四个台阶面的层间弛豫规律依次为-+-…,--+-…,--+-…和---+-…,与其平台-阶梯n(hkl)×(uvw)的表示法2(100)×(111),3(100)×(111),3(111)×(111)和4(111)×(111)中的原子排数n相关,即     

Oxygen adsorption and oxide formation on Cr(100) and Cr(110) surfaces

The adsorption of oxygen on (100) and (110) clean chromium surfaces was studied by electron diffraction (LEED and RHEED) and scanning microscopy. The beginning of the oxidation process was investigated using LEED technique. The successive patterns, observed with increasing oxidizing atmosphere, allow us to propose an oxidation mechanism for these chromium surfaces. For both orientations, rhombohedral chromium oxide grows on the surface, as shown by RHEED diagrams. The behaviour of the two planes is markedly different: the oxide film is polycrystalline on the (100) surface, while the pseudo six-fold symmetry of the (110) plane permits a parallel oriented growth.     

On the perfection of cleavage planes of potassium bichromate single crystals

The relative perfection of the 001, 100 and 100 cleavage planes of potassium bichromate single crystals is analysed by calculations of the surface energy of main crystallographic planes. The surface energy was determined for the three cleavage planes as well as for planes corresponding to other theoretically possible orientations. It was found that: (1) among different planes the calculated values of the surface energy of the 001, 100 and 010 cleavage planes of potassium bichromate are the lowest, (2) among the three cleavage planes the 001 perfect cleavage plane has the lowest surface energy, (3) the relative perfection of different cleavage planes can be explained by using the coefficient δ proportional to the ratio of the surface energy of the hkl cleavage plane to the energy of dislocations emerging on the plane, and (4) the lower the values of the coefficient δ for a cleavage plane, the better is the cleavage perfection.     

Theoretical insight into the carrier mobility anisotropy of hole transport material Spiro-OMeTAD

All-solid-state organic-inorganic halide perovskite solar cells (PSCs) have attracted wide attention due to the rapid progress of power conversion efficiency in recent years. Hole transport material (HTM) in PSCs plays the role of extracting and transporting photo-excited holes. Anisotropy of carrier mobility is one important property for semiconductors, however, which still remains unclear for the dominant HTM spiro-OMeTAD used in PSCs. Based on Density Functional Theory (DFT) and Marcus theory, we for the first time conducted investigations on the anisotropy of carrier mobility along representative crystal planes of spiro-OMeTAD by recombination energy λ and electronic coupling integral V. Results indicate that the holes and electrons show transport orientations consistency parallel to the (010), (101) and (111) crystal planes while inconsistency was found parallel to (100), (110), (011) and (001) crystal planes (with an angle ranged from 40° to 70° between the hole and electron transport directions). Our work embodies the theoretical significance of controllable and oriented fabrication of HTM in PSCs.     

在Si(111)上用有机溶胶凝胶甩膜热解法制备(0001)定向的6H-SiC薄膜

在Si(111)衬底上用聚苯乙烯溶胶凝胶甩膜并经950℃真空(10^-3Pa)热解处理法,制备出晶态SiC薄膜.用FTIR,XRD,TEM,RamanXPS等方法研究了SiC薄膜的晶体结构、微结构、组成以及各元素的化学态等性质.结果表明制得的是沿(0001)高度择优取向的晶态6H-SiC薄膜.膜中SiC晶粒沿c轴柱状生长,其最大尺寸约150nm,膜厚约为0.3μm,SiC中的Si/C比约为1.表层有少许污染C(CH和CO)和少量O(Si₂O₃,CO态氧和吸附氧).从对比实验可知,在热解时将甩膜的Si片与另一空白Si片面面相贴可明显增加SiC的生成量. 关键词： 碳化硅 薄膜 溶胶凝胶     

Grain growth in sheet zinc

Enhanced grain growth has been investigated in sheet specimens of super pure (99·999%) zinc and pure (99·99%) zinc. Growth occurs in the less pure material only following a critical prior strain; no such strain is necessary for the super pure material. The distributions of the resulting grain orientations have been determined and are found to be markedly different for the different materials and also for three independent sets of experiments on the 99·99% zinc. However, in all cases there is a tendency for the grains to have their basal planes oriented towards the surface of the specimens, the effect being particularly marked in some of the experiments on 99·99% zinc. The results are interpreted in terms of a mechanism involving surface energy anisotropy and the modes of deformation induced by the prior strain in the grains which subsequently grow.We are indebted to Dr. W. A. Miller and Professor W. M. Williams for allowing us to perform additional experiments on some of their specimens and to use some of their unpublished results in this paper. Thanks are also due to the director of I.R.D. for supporting this project and in particular to Dr. H. M. Finniston whose continual encouragement is greatly appreciated. We would also like to thank Henry Gardner and Co. Ltd. for presenting us with the super-pure zinc.     

Synthesis,structure, and electrochemical properties of epitaxial perovskite La0.8Sr0.2CoO3 film on YSZ substrate

Epitaxial films of the perovskite, La_0.8Sr_0.2CoO₃ (LSC), for SOFCs cathode were deposited on yttria-stabilized zirconia (YSZ) single crystals by pulsed laser deposition method. The films were characterized by thin-film X-ray diffraction measurement, atomic force microscopy (AFM), transmission electron microscope (TEM), and ac impedance spectroscopy. The film orientations depend on the substrate planes. The LSC films on the YSZ (100) and (111) substrates showed the (110) orientation with different twin structures, while those on the YSZ (110) had (100) and (112) orientations. Surface morphology of the films also depends on the substrate orientations. These films showed different electrode properties depending on the orientations. The relationships between the properties, the film orientations, surface morphology, and lattice misfit are discussed.     

Texture change through film thickness and off-axis accommodation of (0 0 2) planes

We present our recent experimental results on the formation of off-axis texture and crystallographic tilting of crystallites that take place in thin film of transition metal nitrides. For this purpose, the microstructural development of TiAlN film was studied, specially the change in texture with film thickness. Fiber texture was measured using θ-2θ and pole figure X-ray diffraction (XRD), while scanning electron microscopy (SEM) and transmission electron microscopy (TEM) were used to observe the microstructure and changes in texture with thickness. The sin²ψ method was applied to determine the stresses on (1 1 1) and (0 0 2) plane. With deposition parameters chosen, the growth texture mechanism is discussed in three different stages of film growth. Surface energy minimization at low thickness leads to the development of (0 0 2) orientation. On the other hand, the competitive growth promotes the growth of (1 1 1) planes parallel to film surface at higher thickness. However, contrary to the prediction of growth models, the (0 0 2) grains are not completely overlapped by (1 1 1) grains at higher thickness. Rather the (0 0 2) grains still constitute the surface, but are tilted away from the substrate normal showing substantial in-plane alignment to allow the (1 1 1) planes remain parallel to film surface. Intrinsic stress along (1 1 1) and (0 0 2) shows a strong dependence with preferred orientation. The stress level in (0 0 2) grains which was compressive at low thickness changes to tensile at higher thickness. This change in the nature of stress allows the (0 0 2) planes to tilt away in order to promote the growth of 〈1 1 1〉 parallel to film normal and to minimize the overall energy of system due to high compressive stress stored in the (1 1 1) grains. The change in surface morphology with thickness was observed using SEM. An increase in surface roughness with film thickness was observed which indicates the development of (1 1 1) texture parallel to film surface. TEM observations support the XRD results regarding texture change. Film hardness was measured by nanoindentation and a correlation between (1 1 1) texture, stress and hardness is obtained. The results indicate that texture development is a complex interplay between thermodynamic and kinetic forces. An attempt is made to understand this phenomenon of off-axis accommodation of (0 0 2) at higher thicknesses, which is a new result not reported previously.     

The catalytic activity of silver crystals of various orientations after bombardment with positive ions

Single crystals of silver with surfaces oriented parallel to (111), (110) and (100) have been bombarded with positive argon ions at voltages between 14 and 4000 V. The catalytic decomposition of formic acid has been used as a test reaction in the temperature range 150–250°C. The parameters log A and E found from Arrhenius plots change appreciably with bombarding ion energy and for each ion energy are different for the three orientations. It is concluded that the reaction occurs at sites where dislocation lines intersect the surface and that a compensating effect occurs which is associated with interaction between dislocations when their density is high.