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     

银基带再结晶织构的EBSD分析

本文采用EBSD(电子背散射衍射)等分析手段对{110}<110>取向的银基带的织构形成机理进行了深入研究,发现了冷轧织构与不同退火温度下再结晶织构间的取向转变关系,研究发现,{110}面附近且非{110}<211>取向的冷轧织构组分,900℃退火可以转变为强的{110}<110>织构.织构转变中有孪晶形成,{110}<110>和{110}<114>取向互为孪晶关系.     

银基带再结晶织构的EBSD分析

本文采用EBSD（电子背散射衍射）等分析手段对{110}〈110〉取向的银基带的织构形成机理进行了深入研究，发现了冷轧织构与不同退火温度下再结晶织构间的取向转变关系，研究发现，{110}面附近且非{110}〈211〉取向的冷轧织构组分，900℃退火可以转变为强的{110}〈110〉织构．织构转变中有孪晶形成，{110}〈110〉和{110}〈114〉取向互为孪晶关系．     

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.     

铂纳米晶在升温过程中结构演化与熔化特征的原子级模拟研究

采用分子动力学方法结合量子修正Sutton-Chen型多体力场,对由{100}面和{111}面构成的十四面体Pt纳米晶在升温过程中的热稳定性和熔化机制进行了计算机模拟研究,并引入统计半径和Lindemann指数来分析它的结构和形状演化过程. 结果表明：该纳米晶在1500 K时形状开始发生变化,并在1700 K时转变为球形. 铂纳米晶粒在1500 K时开始出现表面预熔,在1650 K时表面完全熔化并开始向内部传播,最终在1730 K时整体熔化为液态粒子. 表面预熔的出现对形状转变的发生是有利的. 关键词： 纳米晶 结构 熔化 分子动力学     

Si,GaAs和LiNbO_3单晶的堵塞效应

我们利用背散射方法得到Si,GaAs和LiNbO_3单晶堵塞图,以及GaAs单晶{110},{100}和{112}面堵塞半角ψ_(1/2)值.并得到因离子注入受损伤Si片{110}面堵塞坑深度随注入剂量增加而变浅的结果。作为对实验装置和方法的检验,我们也得到了Si单晶堵塞图和测量了Si单晶{110},{111}和{100}晶面堵塞半角ψ_(1/2)值。     

Rh超薄膜在Mo(111)及W(111)上引起{110}小面再构的可能性

用第一性原理总能计算方法,计算了Mo和W表面吸附金属Rh薄膜前后[111],[110]方向的表面能.计算结果表明,清洁Mo和W的（111）面不会发生{111}小面再构,与实验观察一致,当Rh的覆盖厚度达到一物理单层后,Rh/Mo（111）仍不会形成{110}小面;面Rh/W（111）满足小面再构到{110}的热力学条件,在一定条件下可能形成{110}小面. 关键词：     

NiTi记忆合金中R相和马氏体相中孪晶界面的群论分析

利用母相群对低温相群陪集分解的理论,确定了NiTi形状记忆合金中R相存在四种变体,变体之间以{110}_p和{100}_p作为孪晶界面,四种变体可构成三种自适应群。马氏体相中存在三种变体,变体间的孪晶界面为{110}_p,三种变体可以构成四种呈三角形分布的自适应群。所得结果与实验工作基本一致。 关键词：     

Si,GaAs和LiNbO3单晶的堵塞效应

我们利用背散射方法得到Si,GaAs和LiNbO₃单晶堵塞图,以及GaAs单晶{110},{100}和{112}面堵塞半角ψ_1/2值.并得到因离子注入受损伤Si片{110}面堵塞坑深度随注入剂量增加而变浅的结果。作为对实验装置和方法的检验,我们也得到了Si单晶堵塞图和测量了Si单晶{110},{111}和{100}晶面堵塞半角ψ_1/2值。 关键词：     

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，     

高分辨X射线衍射研究杂质对晶体结构完整性的影响

用水溶液生长晶体的方法生长出了不同掺杂的Sr(NO₃)₂晶体.用电子探针研究了杂质在晶体中的分布情况.结果表明,杂质在晶体中存在扇形分凝,其中Ba在{100}扇形区的含量大于{111}扇形区,而Pb的分凝情况相反,在{111}扇形区的含量大于{100}扇形区.用高分辨X射线衍射摇摆曲线技术研究了纯的、掺Ba的和掺Pb的Sr(NO₃)₂晶体的完整性情况,并用X射线衍射动力学理论计算了完整Sr(NO₃ 关键词： 高分辨X射线衍射 杂质 水溶液晶体生长     

高温高压下掺硼宝石级金刚石单晶生长特性的研究

本文在5.1—5.6 GPa,1230—1600℃的压力、温度条件下,以FeNiMnCo作为触媒,进行单质硼添加宝石级金刚石单晶的生长研究.借助于有限元法,对触媒内的温度场进行模拟.研究得到了FeNiMnCo-C-B体系下,金刚石单晶生长的P-T相图.该体系下合成金刚石单晶的最低压力、温度条件分别为5.1 GPa,1230℃左右.研究发现,在单晶同一{111}扇区内部,硼元素呈内多外少的分布规律.有限元模拟结果给出,该分布规律是由在晶体生长过程中,{111}扇区的增长速度逐渐减小所致.{111}晶向的晶体生长实验结果表明,硼元素优先从{111}次扇区进入晶体.研究发现,这是该扇区增长速度相对较快,硼元素扩散逃离可用时间短导致的.另外,同磨料级掺硼金刚石单晶生长相比,对于温度梯度法生长掺硼宝石级金刚石单晶,由于晶体的增厚速度较慢,即使硼添加量相对较高,也可以实现表面无凹坑缺陷的优质金刚石单晶的生长.     

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：}     

Growth and desorption of indium epitaxial layers investigated by high field microscopy

Growth of indium single crystals on tungsten field emission tips was carried out by deposition of indium from vapour in ultra high vacuum, using substrate temperatures in the range of 293–420 K. Two different tungsten tips were used as the substrate: a perfect W single crystal in one case and a bi-crystal with a distinct grain boundary in the other. No influence of the grain boundary on the epitaxial growth was found. Two orientation relationships were observed mostly: {111}In ∥ {110}W with 〈110〉In ∥ 〈111〉W and {111}In ∥ {100}W with 〈110〉In ∥ 〈110〉W. In the first case the growth was initiated by the indium nucleus created on the ledges of the {110}W plane. A field strength of 0.9 V/Å was found for the evaporation field of indium. The field strength of the desorption of In-W interfacial layer atoms was found to be 4.4–5.2 V/Å. A mechanism of the growth of indium crystals has been proposed.     

Contact angle and surface morphology of KCl crystal-melt interface studied by the “bubble method”

The validity of the “bubble method” is discussed for the measurements of contact angles between a crystal and its own melt and for the observations of interface morphology. Experiments were done on KCl crystals pulled in various directions. Gold decoration technique was employed to observe the surface morphology. The measurement of the contact angle a is valid for the 〈100〉 axis of pulling but lacks accuracy for the other directions. The {100} interface shows two dimensional nucleation, curved growth fronts and no trace of a liquid layer. The {110}, {310}and {111} interfaces show steps and pyramids constituted by {100} facets, completely stripped of the melt, and “structureless” regions resulting from freely frozen liquid surface.     

Growth of nano-crystalline diamond on single-crystalline diamond by CVD method

Nanocrystalline (NC) diamond films are grown by chemical vapor deposition on various single crystal diamond faces. Under conditions of NC diamond growth, the growing filmmorphology is reduced to two planes: {100} and {111}. The {100} planes are smooth and homoepitaxial layerby-layer growth occurs on them, whereas the NC film formed by twin crystalliteswith sizes of several tens and hundreds nanometers grows on {111} planes. Nitrogen impurity sharply increases the diamond growth rate.     

钼单晶体的范性形变

在本文中,用金相和X射线方法,研究了24个取向不同的钼单晶体在-80℃(-50℃)、27℃、1000℃和～2000℃拉伸后的情况。分析研究的结果,认为观察到的{112}、{123}、{145}等滑移痕迹,是由于在两组不平行的{110}面上,沿着同一个<111>方向组合滑移后构成的外观面貌,而滑移面是密排的{110}面。外观滑移面(从滑移痕迹测定出的)会随样品取向不同而发生变化。当变形温度改变时,同一个样品的外观滑移面可能改变,也可能不改变,这要由样品的取向来决定。 关键词：     

Dislocations in Fe-3% Si alloy single crystals deformed at a higher rate

The method of etching dislocations is used to study the distribution of dislocations and twins in Fe-3% Si alloy single crystals prepared from the melt after plastic deformation with higher speed. The crystals are deformed by twinning in the 〈111〉 directions along the {112} planes and by slip in the 〈111〉 directions along the {110} planes. The results prove that the dislocations causing plastic deformation move in the {110} planes during both fast and slow deformation. The difference in the slip surfaces during fast and slow deformation is explained by the different number of cross slips per unit dislocation path.     

Grain-boundary faceting at a = 3, [110]/{112} grain boundary in a cubic zirconia bicrystal

The atomic structure of a = 3, [110]/{112} grain boundary in a yttria-stabilized cubic zirconia bicrystal has been investigated by high-resolution transmission electron microscopy (HRTEM). It was found that the grain boundary migrated to form periodic facets, although the bicrystal was initially joined so as to have the symmetric boundary plane of {112}. The faceted boundary planes were indexed as {111}/{115}. The structure of the {111}/{115} grain boundary was composed of an alternate array of two types of structure unit: {112}- and {111}-type structure units. HRTEM observations combined with lattice statics calculations verified that both crystals were relatively shifted by (α/4)[110] along the rotation axis to form a stable grain-boundary structure. A weak-beam dark-field image revealed that there was a periodic array of dislocations along the grain boundary. The grain-boundary dislocations were considered to be introduced by the slight misorientation from the perfect = 3 orientation. The fact that the periodicity of the facets corresponded to that of the grain-boundary dislocations must indicate that the introduction of the grain-boundary dislocations is closely related to the periodicity of the facets. An atomic flipping model has been proposed for the facet growth from the initial = 3, {112} grain boundary.     

Surface Structure of Large Synthetic Diamonds by High Temperature and High Pressure

With NiMnCo and FeCoNi alloys as solvent metals, large single-crystal diamonds of about 3mm across are grown by temperature gradient method （TGM） under high temperature and high pressure （HPHT）. Although both {100} and {111} surfaces are developed by a layer growth mechanism, some different characteristic patterns are seen clearly on the different surfaces, no matter whether NiMnCo or FeCoNi alloys are taken as the solvent metals. For {100} surface, it seems to have been melted or etched greatly, no dendritic patterns to be found, and only a large number of growth hillocks are dispersed net-likely; while for {111} surface, it often seems to be more smooth-faced, no etched or melted traces are present even when a lot of depressed trigonal growth layers. This distinct difference between {111} and {100} surfaces is considered to be related to the difference of surface-atom distribution of different surfaces, and {111} surfaces should be more difficult to be etched and more steady than {100} surfaces.