Atomistic simulation of mineral surfaces: Studies of surface stability and growth

Atomistic simulation represents a valuable methodology for interpreting and predicting surface structures. The emphasis of our work is to develop and apply this approach to understanding the role of surface defects and additives in modifying the structure and stability of mineral surfaces. The basis of our approach is energy minimisation which allows us to evaluate the most stable surface configurations. The utility and limitations of this approach will be illustrated via a number of examples. These include describing the factors governing the stability of mineral surfaces and applying these considerations to understanding the surfaces of olivine and spinel. In addition, we are beginning to address the water-solid interface. We find a wide variation in the reactivity of the different surfaces of rock-salt oxides from (100) which show only physisorption, through stepped surfaces which show dissociative adsorption to (111) which forms the hydroxide. One way of determining the interaction between surfaces and additives is the modification of crystal growth thus we are also concerned with attempting to model the growth process. However, the low index surfaces often grow via screw dislocations. Therefore preliminary work on modelling the interaction of screw dislocations with surfaces of MgO will be described.     

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.     

低能电子显微术及其应用

低能电子显微术是新发展起来的一种显微探测技术。它的特点是利用低能（１－３０ｅＶ）电子的弹性背散射使表面实空间实时成像，具有高的横向（１５ｎｍ）和纵向（原子级）分辩率，且易与低能电子衍射及其他电子显微术相结合。近年来它已有效地应用于金属和半导体表面的形貌观测、表面相变、吸附、反应及生长过程的研究。     

Biomedical surface science: Foundations to frontiers

Surfaces play a vial role in biology and medicine with most biological reactions occurring at surfaces and interfaces. The foundations, evolution, and impact of biomedical surface science are discussed. In the 19th century, the first observations were made that surfaces control biological reactions. The advancements in surface science instrumentation that have occurred in the past quarter of a century have significantly increased our ability to characterize the surface composition and molecular structure of biomaterials. Similar advancements have occurred in material science and molecular biology. The combination of these advances have allowed the development of the biological model for surface science, where the ultimate goal is to gain a detailed understanding of how the surface properties of a material control the biological reactivity of a cell interacting with that surface. Numerous examples show that the surface properties of a material are directly related to in vitro biological performance such as protein adsorption and cell growth. The challenge is to fully develop the biological model for surface science in the highly complex and interactive in vivo biological environment. Examples of state-of-the-art biomedical surface science studies on surface chemical state imaging, molecular recognition surfaces, adsorbed protein films, and hydrated surfaces are presented. Future directions and opportunities for surface scientists working in biomedical research include exploiting biological knowledge, biomimetics, precision immobilization, self-assembly, nanofabrication, smart surfaces, and control of non-specific reactions.     

聚甲基丙烯酸甲酯光子晶体的生长和结构分析

金属/半导体基光子晶体有重大的国防应用价值,其生长技术的核心是设计合适的方法将聚甲基丙烯酯甲酯(PMMA)微球组装成光子晶体。在目前垂直沉积法的基础上,通过控制甲基丙烯酸甲酯(MMA)和偶氮引发剂的反应,使用等温蒸发工艺开发了光子晶体的可控垂直沉积(CVD)技术。实验合成了高度单分散的PMMA微球,并将PMMA微球组装成了光子晶体;对试样进行扫描电镜研究发现,晶体内部排列有序度很高,表面层很完美平整,在3μm×5μm的有序区内仅有两个点缺陷;使用直径分别为294nm和345nm的PMMA微球,沉积出具有规则的周期性密堆积结构的光子晶体,试样的完美有序区范围在20μm以上。实验发现,在可控垂直沉积法的晶体生长过程中,光子晶体的生长方式为连续生长,生长界面为粗造界面。     

Kinetics and growth mechanism of gallium arsenide crystals in gas-phase epitaxy

Conclusion In conclusion, we note that gallium arsenide itself is the material with which the physicochemical and crystallophysical fundamentals of gas-phase epitaxy are presently being developed. It is hoped that the basic principles or crystal growth in gas-phase systems discovered in gallium arsenide will prove sufficiently general to be applied to other analogous systems.The complex multistage processes occurring on a crystal surface during gas-phase crystallization require development of a more general theory of crystal growth — one which considers heterogeneous reactions and participation in the surface processes of noncrystallizing atoms and molecules. On the other hand, for construction of such a theory and its comparison to experiment information will be required not only on the composition of the gaseous phase and the growth kinetics, but also on the composition and structure of the adsorption layer and the crystallization surface, the acquisition of which in gas-phase systems is complicated in comparison to, for example, molecular-beam epitaxy systems. It is possible that these difficulties will be overcome with time. A certain part of the information on composition and structure of the surface in contact with the complex gas phase can apparently be obtained under conditions close to equilibrium. This part of the problem of gas-phase epitaxy research merges completely with problems of the characterization of the physicochemical state of semiconductor surfaces in general.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 1, pp. 23–37, January, 1980.     

Impact of the growth on the stability–instability transition at Si (111) during step bunching induced by electromigration

The central result of this work is the definite proof that the mechanisms of the direct current induced step bunching in the middle and high temperature domains are different. We used the recently developed technique for reflection electron microscopy (REM) observation of Si surfaces during equilibrium and during crystal growth to document the impact of the growth on the process of step bunching induced by direct current heating of an Si crystal. We found completely different effects of crystal growth on the stability of the vicinal surfaces in the two temperature domains 1160–1240°C and 1260–1320°C. In the high temperature domain step bunching takes place at step-down direction of the electric current during sublimation, equilibrium and growth; whereas in the 1160–1240°C domain bunching takes place at step-up current during sublimation and at step-down current during growth. These findings support the concept of local mass transport in the high temperature domain — the surface migration of adatoms is effectively interrupted at each step by a high rate exchange between the adlayer and the crystal phase. At 1160–1240°C the mass transport is global — adatoms easily cross the steps without taking part in the crystal–adlayer exchange. Since earlier studies of other researchers support the concept of local mass transport in the low temperature domain, 900–1050°C, a difficult question arises — why do the properties of the steps, with respect to the mass transport over the crystal surface, have a temperature dependence which is not monotonous? To explain the transition from local mass transport in the low temperature domain to global mass transport in the middle temperature domain we advance a hypothesis for a transition from a low temperature state of adsorption (Takayanagi-like adatoms, existing above the (7×7)↔(1×1) transition) to a high temperature state of adsorption (adatom with three dangling bonds) with much lower activation energy for desorption.     

Localization microscopy (SPDM) facilitates high precision control of lithographically produced nanostructures

Nanoscale resolution in material sciences is usually restricted to scanning electron beam microscopes. Here we present a procedure that allows single molecule resolution of the sample surface with visible light. Highlighting the performance we used electron beam lithography to generate highly regular nanostructures consisting of interconnected cubes. The samples were labeled with Alexa 647 dyes. The spatial organization of the dyes on nanostructured surfaces was localized with single molecule resolution using localization microscopy. This succeeded also in an absolute spatial calibration of the localization method applied (spectral precision distance microscopy/SPDM). The findings will contribute to the field of product control for industrial applications and long-term fluorescence imaging.     

Microscopy techniques in flavivirus research

The Flavivirus genus is composed of many medically important viruses that cause high morbidity and mortality, which include Dengue and West Nile viruses. Various molecular and biochemical techniques have been developed in the endeavour to study flaviviruses. However, microscopy techniques still have irreplaceable roles in the identification of novel virus pathogens and characterization of morphological changes in virus-infected cells. Fluorescence microscopy contributes greatly in understanding the fundamental viral protein localizations and virus–host protein interactions during infection. Electron microscopy remains the gold standard for visualizing ultra-structural features of virus particles and infected cells. New imaging techniques and combinatory applications are continuously being developed to push the limit of resolution and extract more quantitative data. Currently, correlative live cell imaging and high resolution three-dimensional imaging have already been achieved through the tandem use of optical and electron microscopy in analyzing biological specimens. Microscopy techniques are also used to measure protein binding affinities and determine the mobility pattern of proteins in cells. This chapter will consolidate on the applications of various well-established microscopy techniques in flavivirus research, and discuss how recently developed microscopy techniques can potentially help advance our understanding in these membrane viruses.     

微型随机激光辐射特性的控制

为了对随机激光输出特性进行有效地控制,将随机介质纳米团簇植入到光子晶体中,利用有限时域差分法进行模拟,比较了团簇置于空气中和光子晶体中的输出特性.结果表明:当把团簇单纯地置于空气中,被激发后辐射光的能量会随时间慢慢减少,光谱呈自发辐射的特性;而当将这个团簇植入一光子晶体中,一些原始的自发辐射谱峰会逐渐消失,其中一个谱峰...     

微型随机激光辐射特性的控制

为了对随机激光输出特性进行有效地控制,将随机介质纳米团簇植入到光子晶体中,利用有限时域差分法进行模拟,比较了团簇置于空气中和光子晶体中的输出特性.结果表明:当把团簇单纯地置于空气中,被激发后辐射光的能量会随时间慢慢减少,光谱呈自发辐射的特性|而当将这个团簇植入一光子晶体中,一些原始的自发辐射谱峰会逐渐消失,其中一个谱峰会快速上升,最后成为光谱中唯一的一个能量最强的谱峰.因此如果一个无序的系统置于一个匹配的有序系统中,光能被有效地限制,自发辐射能被抑制,激发模式会被调制,系统的有效增益会被提高,激光阈值能被减少.     

Spectroscopic imaging of single atoms within a bulk solid

The ability to localize, identify, and measure the electronic environment of individual atoms will provide fundamental insights into many issues in materials science, physics, and nanotechnology. We demonstrate, using an aberration-corrected scanning transmission electron microscope, the spectroscopic imaging of single La atoms inside CaTiO3. Dynamical simulations confirm that the spectroscopic information is spatially confined around the scattering atom. Furthermore, we show how the depth of the atom within the crystal may be estimated.     

Dynamics of three types of annual plants competing for water and light

We present and discuss a Monte Carlo model describing the dynamics of three types of annual plants which have different tolerances to shade and drought. External conditions (water and light) fluctuate around some values which are our control parameters and which decide how many resources the system receives. The plants compete with their nearest neighbours for the resources, however not in the same way. We show that for certain ranges of the control parameters a coexistence of the three species is observed. We discuss how the characteristics of the the plants — their number, germination, biomass or the number of nearest neighbours, depend on the two control parameters characterising external conditions. We show that elimination is done at the level of adult plants, not seedlings. We find also cooperative behaviour of plants in difficult conditions, as observed in field studies and we propose an explanation for this fact. Apart from plants tolerating shade but requiring more water and those tolerating drought but needing more light, which are common in nature, we introduce a third species with intermediary demands. We investigate under what conditions this new species could dominate and whether the total number of plants, regardless of their type, is larger with or without the intermediate plant. We show that in our model, like in nature, systems with two kinds of plants with opposite characteristics are, in general, as effective as a system with an additional third type of plants. We show that two contradictory hypotheses made by biologists, concerning the demands of plants in drought and shade, could be both true, however in different regimes.     

Growing inhomogeneities in cosmological Goldstone modes

We examine the evolution of initial inhomogeneities in a Goldstone field in an expanding Friedmann-Robertson-Walker universe. We find subhorizon inhomogeneities grow, relative to the homogeneous state. This stems not from growing fluctuations — which simply redshift — but from rapid ( a⁻⁶) decay of the homogeneous state. We show how Goldstone modes escape assumptions — some inapplicable, some ill-founded — underpinning conventional analyses of cosmological fluctuations. Finally, we reconcile our analysis to standard cosmology, noting that the Goldstone evolution is essentially decoupled and dynamical.     

Diverse imaging of photonic crystal by the effects of channeling and partial band gap

Diverse imaging of point source by a two-dimensional photonic crystal slab with square lattice is studied by the finite-difference time-domain method. Given proper frequencies, there seems to be some special directions like channels guiding the light propagation inside the photonic crystal, along which some images will be created. It is suggest that except negative refraction there should be other mechanisms making point image by two dimensional photonic crystal slab.     

Multiple time scale simulations of metal crystal growth reveal the importance of multiatom surface processes

A method for extending atomistic computer simulations of solids beyond the nanosecond time scale was used to simulate metal crystal growth on the time scale of laboratory experiments. Transitions involving concerted motion of multiple atoms on the crystal surface are found to lead to remarkably smooth growth of pure Al(100). Cu(100) is found to grow with a rougher surface, consistent with experiments. Not only is the activation energy of the multiatom Al processes surprisingly low, but vibrational entropy also favors processes where many atoms are displaced.     

Enhanced surface atomic step motion observed in real time after nanoindentation of NaCl(100)

The nanometer-scale indentation of a crystalline surface produces nanostructures that evolve on a timescale that is inaccessible to existing imaging methods for the vast majority of surfaces. We have been able to observe the dynamic evolution of the freshly cleaved surface of a NaCl(100) crystal after indentation with an atomic force microscope (AFM) in air. Here we present sequential AFM images featuring vertical atomic resolution which show that atomic terrace motion is greatly enhanced by the AFM indentation. Moreover, some of the nanometric features generated by the indentation become reassimilated into the crystalline surface structure of the surroundings of the indentation over a period of time of the order of several minutes.     

基于CAN总线的高可靠成像控制系统设计

为了实现多套成像设备的智能化控制,设计了基于CAN总线的成像控制系统,并给出了设计中关键技术的解决方法;首先,给出了可靠性高的热备份CAN总线控制系统硬件设计原理;其次,介绍了基于FPGA的CAN总线协议芯片—SJA1000逻辑控制原理与方法;最后结合实际工程项目阐述了控制系统的工作过程;试验结果表明,该设计性能稳定、可靠性高,能够满足多台成像系统的智能化控制;设计理念和方法具有通用性,系统的可扩展性强。     

新概念晶体提拉方法及其可能的应用简介

介绍了一种利用金属材料的热膨胀而产生的位移代替传统的机械电机提拉晶体的新方法,可以预见这种新型提拉方法既可以消除晶体提拉过程中由于拉速的不平滑而引进的晶体生长条纹,同时也可以作为研究晶体生长机理的有力工具,另一方面,该方法可以用来提拉这样的一灰晶体,这种晶体溶质的浓度周期地分布于其中,且其周期远小于用机械电机所提拉的晶体溶质浓度的周期,同时,另一种新颖的控温方式被首次提出,即先把金属棒加热膨胀至一定的长度再冷却使之收缩,由于这种控温方式温度波动极端微小,使得金属棒收缩所产生的位移随时间的变化率达到微观的平滑极限。     

Quasi-elastic lineshapes for atoms and simple molecules undergoing jump rotation on surfaces

We apply an analytic model for discrete jump rotation of a species moving around a circle, to quasi-elastic scattering from single crystal surfaces. Results for several molecule-like geometries are presented and the subsequent form of the intermediate scattering function is identified. These functions give clear signatures, enabling different forms of jump rotation to be distinguished. A simple data reduction is discussed and we show how the true ISF will appear within this simplification.