Interaction between an edge dislocation and a surface-near precipitate

The paper deals with the influence of the surface of a solid on the elastic interaction energy between an edge dislocation and volume defects such as precipitations. The interaction with point defects is also considered. Analytic expressions for the interaction energy are derived due to the size effect between defect and matrix. An approximation formula for the binding energy between an edge dislocation and a spherical point defect near the surface is presented.     

Mechanical interaction of point defects and volume defects near curved surfaces

The paper deals with the influence of spherical surfaces of solids upon elastic interaction between two point defects or volume defects in an elastic isotropic medium. Formulae have been derived, taking into account the finite dimensions of the defects. This leads to analytic expressions for the energy terms which remain correct (finite) also in the immediate vicinity of the boundary surface of the solid. Hence, they are more sufficient for further application than it is the case with formulae, based on the concept of singular dilatation centres only. The latter are mostly used for investigations of the bulk material, but they lead to divergent expressions for the interaction energy at the surface. Approximation formulae will be given for practical application.     

Elastic Interaction of Point Defects with a Precipitation near a Solid Surface or an Interface

The paper deals with elastic interaction between point defects and a precipitate (region of precipitation) under the immediate influence excerted on the defects by an interface or a surface of the solid. A formula is presented taking into account an additional internal mechanical structure of the precipitation, such as variations of concentration or local dilatations. It is shown that the elastic interaction energy between point defect and precipitation can exceed the interaction energy between point defect and interface. Conclusions with respect to drift diffusion of point defects towards the defected region follow.     

Zur elastischen Wechselwirkung von Punktdefekten und Einschlüssen in der Nähe von Festkörperoberflächen

Calculating the interaction energy of point defects and inclusions in solids the influence of solid surfaces usually is neglected. But in the immediate vicinity of the boundary surfaces the deformations around the defects are, connected with a certain extra contribution to the total energy which was calculated applying continuum mechanics methods. The medium is assumed to be isotropic and homogeneous. An analytic expression for the interaction energy of two spherical inclusions near a half-room boundary surface is derived. The results show the interesting phenomenon that both attraction and repulsion between the defects occur, only depending upon the geometrical parameters.     

Growth statics of adsorbates on a one-dimensional surface

The influence of surface defects and impurities on the structure of epitaxial overgrowths is investigated. The calculations are carried out numerically for a one-dimensional surface, considering adsorption of single Lennard-Jones atoms at sites of minimal energy. It is shown that surface steps may hinder heteroepitaxy and depending on their size and bonding characteristics surface contamination causes localized or extended defects, i.e. dislocations.     

Elastic interaction of point defects and volume defects near interfaces

The paper contains a generalization of previous works of the author dealing with the calculation of the interaction energy of point defects and more or less extended volume defects near a solid surface. Formulae for the interaction energy of two defects between each other and with an interface are derived. For special cases the well-known results of BACON for dilatation centres have been generalized to extended defects with arbitrary shape and size.     

On the mechanism of trace-element uptake during the hydrothermal growth of sulfide mineral crystals

The stable species of cadmium and mercury are formed in iron and lead sulfides at elevated temperatures and pressures under hydrothermal conditions. Their formation proceeds through different mechanisms. The most general mechanism involves the uptake of trace elements in the form of structural species due to isomorphous exchange. The results obtained for cadmium in pyrrhotite indicate that structural defects substantially affect the incorporation of impurities into the crystal structure. It is found that trace elements are accumulated on the surface in the absence of defects and are incorporated into the crystal bulk in the form of structural impurities in the presence of defects. Moreover, at elevated temperatures and pressures, trace elements can form their own (surface nonautonomous) phases. These phases are formed not only at trace-element concentrations close to saturation (Cd in Fe_1.0S) but also under conditions far from saturation as a result of the interaction of trace elements with the oxidized surface of the mineral (the cadmium uptake by galena with the formation of either a sulfate surface phase or a sulfate-chloride surface phase). An important mechanism of trace-element uptake by sulfides during the hydrothermal growth of crystals is associated with external and internal adsorption of impurities by defects. This adsorption manifests itself both in an increase in the content of sorbed mercury in galena at a high sulfur activity due to the interaction of mercury with lead vacancies and in the formation of dislocation cadmium species, which results in an increase in the coefficient of cadmium distribution in the crystal-solution system.     

Conformational heterogeneity of the point defects in silica: The lifetime of the phosphorescence band at 2.7 eV

We have measured the excitation and emission energy dependence of the lifetimes of the 2.7 eV photoluminescence band associated to oxygen deficient centers in silica glasses. The non-exponential behavior of this time decay is consistent with intrinsic conformational heterogeneity of these point defects in the amorphous matrix. Accordingly, we have analyzed the data in terms of a radiative rates distribution. Moreover, both surface and bulk typologies of these point defects have been studied. The mean value of the lifetime distribution of the surface defects increases from 12 to 15 ms varying the excitation energy from 4.6 to 5.2 eV, and it increases from 14 to 15 ms in the emission energy interval between 2.6 and 3.0 eV. As well similar variations of the lifetime are observed for interior defects, when measured at different excitation and emission energies. We can also estimate the width of the lifetime distribution of this ensemble of point defects in silica glass.     

New structural features of non-crystalline tetrahedrally bonded networks: A modeling approach

A large model of amorphous silicon (2052 atoms) with 0.5% dangling bonds has been built and investigated. The refinement of the coordinates evidenced the presence of small domains with advanced ordering. These domains preclude the formation of crystallization nuclei and play an essential role in the redistribution of the defects in the material with homogenization of the free energy and stabilization against aging. An effect of amorphization of the ordered nuclei due to free energy redistribution is assessed. The glass relaxation of a-Si (a-Ge) occurring during heating below T_g receives a natural explanation as a structural change from local quasi-ordering to homogeneous disordering.     

Effect of the vacancy composition of GaAs single crystals on optical quenching of luminescence through <Emphasis Type="Italic">EL</Emphasis>2 defects

Optical quenching of luminescence through EL2 defects in single crystals of undoped semi-insulating gallium arsenide is investigated. It is shown that the minimum energy of light photons providing the transition of such defects into the metastable state depends on the vacancy composition of the crystals. It is suggested that the nature of the effect revealed is related to the existence of a set of EL2 defects with different configurations. An optical method is proposed to determine the vacancy composition of undoped semi-insulating GaAs crystals.     

Energetics of high surface area silicas

The energetics and structure of high surface area, amorphous silicas prepared by low pressure chemical vapor deposition (LPCVD), flame hydrolysis and sol-gel were studied by high temperature transposed temperature drop calorimetry and solution calorimetry. Utilizing appropriate thermodynamic cycles, the total stored energy (measured as ‘fast’ energy release during drop experiments and as ‘slow’ energy release during solution experiments) of impurity free amorphous silicas relative to fused silica glass was determined. The ‘fast’ energy release involves the healing of point defects, reduction of surface area, release of strain, rearrangement of 2- and 3-fold rings by pore collapse or annealing of 2-fold rings (in conjunction with an appropriate concentration of 3- and 4-fold rings). The ‘slow’ energy release differences in the distribution of 3-fold and higher rings in annealed silica relative to fused silica glass.

LPCVD film silicas had been deposited at 0.4 Torr pressure by the reaction of SiH₄ and excess O₂ and 523, 643 and 703 K. The total stored energy of 22 to 44 kJ/mol is mainly due to the presence of 2- and 3-fold rings, consistent with Raman and infrared spectra of films and diffraction studies on related ‘snows’. The metastability of the LPCVD films decreases with increasing temperature of deposition due to the increased capacity to anneal metastable siloxane bonds. This trend continues to higher temperatures. An amorphous silica prepared by flame hydrolysis at 1073 K by the combustion of SiCl₄ in O₂ shows little or no stored energy and is energetically almost identical to fused silica glass.

Acid- (pH 1) and base- (pH 11) catalyzed dry silica gels were prepared by mixing TEOS : ethanol: water in molar proportion 1 : 4 : 4, then aged at 333 K for 24 h and dried at 423 K for 2–3 days. ‘Fast’ energy release accounts for most of the total stored energy of 7.3 kJ/mol for acid-catalyzed and 66.2 kJ/mol for base-catalyzed dry silica gel. It is unlikely that high concentrations of 2- and 3-fold rings percontact with the aqueous medium during the sol-gel process. Therefore, the total stored energy arises predominantly from structural relaxation and rearrangement in the base-catalyzed gel and rearrangement of surface siloxane by pore collapse during volatile loss in the acid-catalyzed gel. The creation of metastable siloxanes from the rapid condensation of monomers (present due to the high solubility of silica in the basic solution) during the drying of the base-catalyzed gel may be the source of its extremely large metastability.     

Study of nanostructured materials by optical and photoelectron spectroscopy

The results of investigations of the electronic energy structure and physicochemical properties of nanostructured systems by optical and photoelectron spectroscopy using synchrotron radiation are briefly reviewed. The quantum-size effect in thin metal films and surface lateral superlattices are analyzed. The effect of structural defects on the chemical state of metal clusters on the surface of oxides in catalytically active systems is discussed. The results of the study of the specific features of chemical bonding in solid-state nanostructures within the quasi-molecular approach are presented. The possibility of using biological structures (proteins) as matrices for the formation of ensembles of nanoclusters is considered.     

Defect generation in LPE garnet films during annealing

The defects induced in LPE garnet films during annealing processes near 1300°C were investigated by X-ray topography, etching, scanning electron microscopy and Nomarski interference microscopy. The results show that besides loops and more complicated dislocation configurations point defects play an essential role for the stress relaxation mechanism in the film. The observed coarsening effects on the film surface are due to the high surface free energy of {111} faces on garnets. A consistent explanation of the various experimental observations is given by assuming the creation of oxygen vacancies during annealing.     

Atomic layer deposition of high-k dielectrics on III–V semiconductor surfaces

The goal of this article is to provide an overview of the state of knowledge regarding the Atomic Layer Deposition (ALD) of metal oxides on III–V semiconductor surfaces. An introduction to ALD, the band structure, various defects present on the III–V surface and how they relate to Fermi level pinning are discussed. Surface passivation approaches are examined in detail in conjunction with experimental and computational results. The “interface clean-up” reaction that leads to the formation of a sharp gate oxide/semiconductor interface is related to the surface chemistry and the transport of the surface oxides through the growing dielectric film. Finally, the deposition of metal oxides on semiconductors is discussed in the context of interface quality and some examples of devices using III–V channels and ALD metal oxides are given.     

Determination of light-scattering properties of glass surfaces

Glass surfaces were damaged in a defined manner by sandblasting with an adjustable sand blasting machine and subsequent etching with HF. Investigations with the scanning electron microscope (SEM) showed surface defects with an ellipsoidal shape. A quantitative evaluation of the exact profile of these defects was made using mathematical evaluation of stereographic pairs. A new method is described for characterizing surfaces with optical light scattering. In contrast to the usual method of a fixed specimen and a photocell moving on a circle around it, here the specimen revolves on an axis perpendicular to a laser beam and rotates on an axis parallel to it in order to average the scattering over a large area of the surface, thus preventing interferences of the coherent laser beam with surface defects. A theory is described which enables a numerical estimation of roughness parameters using a distribution function of angles of small mirrors to the average surface. In this special case the theory was extended for the special type of defects having an ellipsoidal shape. The results are discussed with respect to creation of surface defects by sandblasting, which are accompanied by subsurface cracks.     

Numerical investigation of natural and forced solutal convection above the surface of a growing crystal

Numerical simulation of the solution dynamics (natural and forced convection) above the surface of growing aqueous-soluble KDP crystals is carried out. A flow of supersaturated solution falling on the crystal surface through the multi-nozzle feeder is considered. An effective method based on time-dependent Navier–Stokes and energy equations in Boussinesq approximation has been developed for numerical investigation. Parametrical calculations of different regimes of hydrodynamics and mass transfer in a crystallization chamber are performed. Some important quantitative characteristics for high-rate growth technology development are obtained.     

理论研究Stone-Wales缺陷和C掺杂对手性BN纳米带的带隙调控

通过第一性原理密度泛函理论的方法,研究了Stone-Wales 缺陷和C掺杂对手性BN纳米带的带隙调控.结果表明,Stone-Wales 缺陷使得BN纳米带的价带顶(VBM)和导带底(CBM)的占据态发生变化,从而引入了缺陷能级降低了带隙,但Stone-Wales 缺陷的个数对带隙的大小影响不明显.电子结构计算表明,带Stone-Wales 缺陷的BN纳米带的缺陷能级主要是由VBM附近形成N-N原子的类π键轨道和CBM附近形成B-B原子的类σ键分布决定.通过在带Stone-Wales 缺陷的BN纳米带中引入C掺杂改变杂质能级的分布,在VBM附近形成了C-C原子的类σ键轨道和CBM附近形成了C-B原子的类σ键,这样可以进一步降低BN纳米带的带隙,拓展了BN纳米带的应用.     

Theoretical Studies of Charged Defect States in Doped Polyacetylene and Polyparaphenylene

Defect statecalculations have been per formed for polyacetylene and polybparaphenylene in the fraamework of the Su, schriever, and Heeger Hamiltonian. In polyacetylene, the study of the energetics of the separation of the radical(natural defect)-ion(charged defect) pair induced upon doping indicates that the two defects tend to remain close to each other. This results in the formatn of polarons whose binding energy is estimated to be of the order of 0.05 eV Absorption spectra at low doping levels are consistent with polaron formation. Interaction between polarons leads to the formation of charged solitions. In poly(p-phenylene), defects are always correlated in pairs. Upn doping, polarons are formed (binding energy ～ 0.03 eV), wit the relaxation of the lattice extending over about four rings. Calculations suggest the possibility of bipolarons (doubly charged defects) that yield conductivity without Pauli susceptibility.     

Generation of dislocations on polished surfaces of dislocation free silicon wafers

This paper describes investigations into the influence of wafer defects (surface defects) on the generation of process induced crystal defects in dislocation-free n-type silicon material of both Czochralski and zone-floating techniques. The surface defects are artificial defects, which were produced by scratching with definite forces. The behaviour of scratched silicon surfaces as well as that of scratched and polished silicon surfaces was studied at room temperature and after heat treatment. The experimental results are discussed.     

He离子注入对Ge中缺陷行为的影响研究

本文采用以蒙特卡罗方法为基础的SRIM软件模拟He离子注入对Ge中缺陷行为的影响,为高质量GOI(绝缘体上Ge)材料的制备提供理论指导。本文主要模拟了He离子入射角度、能量以及注入剂量对Ge材料损伤程度和溅射产额等的影响。研究表明:入射角度较小时,拖尾效应不明显,有利于避免沟道效应,同时缺陷空位数(DPA)也处于较低水平;能量增大导致离子射程增大,溅射产额减小,离表面越近的Ge中DPA变少,可以实现低DPA GOI材料的制备;离子注入剂量增大导致损伤区域增大且集中,然而更多的He离子聚集在射程附近,能够很好地降低GOI材料的剥离温度。