Atomistic simulation analysis of the effects of void interaction on void growth and coalescence in a metallic system

Material deformation caused by the interaction between defects is a significant factor of material fracture failure. The present study employs molecular dynamics simulations of single-void and double-void crystalline Ni atomic systems to investigate inter-void interactions. Furthermore, simulations showing the evolution of dislocations for three different crystallographic orientations are conducted to study the void growth and coalescence. The simulations also consider the effect of the radius of the secondary void on dislocation evolution. The results show that double-void systems are more prone to yield than single-void systems. Further microstructural analysis indicates that the interaction between voids is realized by dislocation reactions. The simulation results of the dislocation evolution of the three orientations reveal that a relationship exists between the evolution of the dislocation density and the stress-strain curve. At the initial stage of dislocation, the dislocation grows slowly, and consists of Shockley partial dislocation. The dislocation growth rate then increases significantly in the sharply declining stage of the stress-strain curve, where most of dislocations are Shockley partial dislocation. Analysis of the dislocation length during the overall simulation indicates that the dislocation length of the [110] orientation is the longest, followed by that of the [111] orientation and the [100] orientation, which has the shortest dislocation length.     

A multiscale coupling method for the modeling of dynamics of solids with application to brittle cracks

We present a multiscale model for numerical simulations of dynamics of crystalline solids. The method combines the continuum nonlinear elasto-dynamics model, which models the stress waves and physical loading conditions, and molecular dynamics model, which provides the nonlinear constitutive relation and resolves the atomic structures near local defects. The coupling of the two models is achieved based on a general framework for multiscale modeling – the heterogeneous multiscale method (HMM). We derive an explicit coupling condition at the atomistic/continuum interface. Application to the dynamics of brittle cracks under various loading conditions is presented as test examples.     

Product analysis of partial discharge damage to oil-impregnated insulation paper

Surface products of oil-impregnated insulation paper during the damage process caused by partial discharge (PD), as well as gas within the cavity, were studied. An optical microscope and a scanning electron microscope (SEM) were used to investigate surface morphology, while an infrared spectroscopy (IR) and an X-ray photoelectron spectroscopy (XPS) were used to study surface products and their components. The volume variation in cavity gas was also analyzed. Furthermore, gas constituents and their relevant contents were studied using a gas chromatography-mass spectrometer (GC-MS). The study results reveal the following: during the PD damage process, the total gas volume and the content of electronegative gasses alternately decline and increase, while discharge types alternate between pulse type and pseudo-glow type (or glow type); “surface droplets” and “crystalline solids” appear on the insulation surface one after another; surface droplets mainly consist of (CO)-group-containing compounds, whereas crystalline solids are mainly carboxylic acids, with carboxyl groups also found in cellulose chains; and the discharge type related to the oxidization of decomposition products is the main factor that determines the state (liquid or solid) of the surface products.     

An application of half-terrace model to surface ripening of non-bulk GaAs layers

In order to predict the actual quantity of non-bulk GaAs layers after long-time homoepitaxy on GaAs （001） by theo- retical calculation, a half-terrace diffusion model based on thermodynamics is used to calculate the ripening time of GaAs layers to form a fiat morphology in annealing. To verify the accuracy of the calculation, real space scanning tunneling microscopy images of GaAs surface after different annealing times are obtained and the roughness of the GaAs surface is measured. The results suggest that the half terrace model is an accurate method with a relative error of about 4.1%.     

YBCO涂层导体用YSZ缓冲层的快速制备研究

基于反应直流溅射法,采用镶嵌有钇粒的金属锆作为靶材,去离子水蒸汽为氧化反应气体,在有Y2O3种子层的双轴织构Ni-5at.%W基带上,系统地研究了温度和卷绕速度对YSZ阻挡层薄膜结构及表面形貌的影响。X射线衍射(XRD)分析表明,生长温度在700℃时制备的薄膜呈现明显的(002)取向;原子力显微镜(AFM)分析显示,该温度下制备的薄膜表面致密、无孔洞、无裂纹。在不同的卷绕速度下,虽然薄膜均为纯c轴取向,但其均方根粗糙度(RMS)和微粒大小均有较大差别。快速制备可达到抑制基片表面氧化、助于薄膜取向改善、提高薄膜制备效率的目的。     

Simple off-lattice model to study the folding and aggregation of peptides

We present a numerical study of a new protein model. This off-lattice model takes into account both the hydrogen bonds and the amino-acid interactions. It reproduces the folding of a small protein (peptide): morphological analysis of the conformations at low temperature shows two well-known substructures α-helix and β-sheet depending on the chosen sequence. The folding pathway in the scope of this model is studied through a free-energy analysis. We then study the aggregation of proteins. Proteins in the aggregate are mainly bound via hydrogen bonds. Performing a free-energy analysis we show that the addition of a peptide to such an aggregate is not favourable. We qualitatively reproduce the abnormal aggregation of proteins in prion diseases.     

Scaling of transverse nuclear magnetic relaxation due to magnetic nanoparticle aggregation

The aggregation of superparamagnetic iron oxide (SPIO) nanoparticles decreases the transverse nuclear magnetic resonance (NMR) relaxation time of adjacent water molecules measured by a Carr-Purcell-Meiboom-Gill (CPMG) pulse-echo sequence. This effect is commonly used to measure the concentrations of a variety of small molecules. We perform extensive Monte Carlo simulations of water diffusing around SPIO nanoparticle aggregates to determine the relationship between and details of the aggregate. We find that in the motional averaging regime scales as a power law with the number N of nanoparticles in an aggregate. The specific scaling is dependent on the fractal dimension d of the aggregates. We find for aggregates with d=2.2, a value typical of diffusion limited aggregation. We also find that in two-nanoparticle systems, is strongly dependent on the orientation of the two nanoparticles relative to the external magnetic field, which implies that it may be possible to sense the orientation of a two-nanoparticle aggregate. To optimize the sensitivity of SPIO nanoparticle sensors, we propose that it is best to have aggregates with few nanoparticles, close together, measured with long pulse-echo times.     

From the eden model to the kinetic growth walk: A generalized growth model with a finite lifetime of growth sites

We propose a new class of cluster growth models where growth sites have a finite lifetime , which contains as special cases the Eden model ( = ) and the kinetic growth walk ( = 1). For finite but large values the growth process can be characterized by a crossover timet _X; for times belowt _X an Eden-type cluster is formed, while for times abovet _X the growth process belongs to the universality class of the self-avoiding random walk. The crossover time increases monotonically with . We develop a scaling theory for the time evolution of the mean end-to-end distance between the seed and the last-added site, and for the average number of growth sites by which the kinetics of the growth process can be characterized. We test this scaling theory by extensive Monte Carlo simulations. We also extend our results to inhomogeneous media (percolation systems).     

Study of fast switching processes due to electric and magnetic fields-an NMR approach

Solid state NMR techniques have been developed to investigate dynamic molecular effects (e.g., molecular reorientations) due to simultaneously applied external electric fields on electrically sensitive materials such as liquid crystals (LC), liquid crystalline polymers (LCP) and polymeric electrets. Such effects can be observed only on relatively thin systems (10-200 μm). That means that many scans are necessary to achieve a sufficiently high signal-to-noise-ratio in the spectra (500-1000 scans). If the material is also magnetically sensitive, the electric field can be used to orient molecules in a starting orientational state and by switching-off the voltage to access fast reorientation processes in the magnetic field B₀. Until now, the behaviour of orientable molecular systems under the influence of electric fields has been investigated by means of a more or less quasistatic approach (LCP: 100 V, electrets: 1 kV) in equilibrium states. The achievable time resolution depends on the desired signal-to-noise-ratio. For the case of proton NMR this means a time resolution of about 10 min. However, very often switching processes occur on a much shorter time scale. Using conventional techniques it is impossible to observe fast (ca. 100 μs) electrically or magnetically induced reorientation processes. In this work, we present a concept to overcome the problems outlined above and to extend the area of our current in situ NMR investigations on thin electrically-switched or poled polymeric layers. The basic idea is to include synchronized electric pulses during the NMR experiment using the preparation and/or mixing periods of a 1D or 2D pulse sequence for the application of an orienting field (electric or magnetic) and to use the reversibility of the molecular switching phenomenon to achieve a sufficient signal-to-noise-ratio. The techniques extend the range of possible investigations from about 100 μs to approximately T₁ for correlated spectra (and to longer times of applied fields for uncorrelated spectra). Results are shown for a nematic LC and a nematic polymer having a similar side chain.     

Crystal growth of SrTiO3 films on H-terminated Si(1 1 1) with SrO buffer layers

Growth of epitaxial SrTiO₃ (STO) films has been examined on H-terminated Si(1 1 1) with SrO buffer layers. The epitaxial SrO buffer layers have reduced stress on H-terminated Si substrates. On the SrO buffer layers, the STO films grow epitaxially with triple domains at low temperature. Each STO domain has equivalent epitaxial relationship to SrO buffer layers, STO(1 1 0)∥SrO(1 1 1) and .     

利用不同阴极缓冲层来改善Pentacene/C60太阳能电池的性能

制备了结构为ITO/Pentacene/C₆₀/Al的双层光伏电池器件,在C₆₀/Al界面插入了常用的缓冲层材料bathocuproine(BCP)作为阴极缓冲层,通过优化BCP层的厚度来提高电池的性能并研究了阴极缓冲层的作用机理.实验发现,BCP厚度为10 nm时器件的效率最高,为0.46%.在此基础上,利用bathophenanthroline(Bphen)和3,4,9,10-Perylenetetracarb-oxylicdianhydride(PTCDA 关键词： 有机太阳能电池 Pentacene 60')" href="#">C₆₀ 缓冲层     

Negative photoplastic effect due to the relaxed excited state of the F-center in alkali halides

Abstract

To make clear the mechanism of the photoplastic effect (PPE) in alkali halides containing F-centers, on the basis of the photochemical reaction of the F-center, temperature dependence of the PPE in KC1, and KBr and NaCl was studied from 95 K up to RT. The characteristic critical points θ _ts in colored KC1 and KBr were determined to be 110 and 190 K, respectively. Below θ _t the sign of the PPE in both crystals was negative, i.e., decrement of the flow stress during light illumination was observed. Moreover, the θ _ts were in good agreement with the temperature where the photoconductivities show remarkable increase in the course of the measurements. The negative PPE is explained in terms of the rotation of the principal strain axis of the relaxed state of the F-center having ?100? tetragonarity as to relax the stress around the edge dislocation coming closely.     

Disordered flat phase separation of the Lennard-Jones fcc(111) surface

Recent lattice model calculations have suggested that a full-layered crystal surface may undergo, under canonical (particle-conserving) conditions, a preroughening-driven two-dimensional phase separation into two disordered flat regions, of opposite order parameter. We have carried out extensive classical molecular dynamics (MD) simulations of the Lennard-Jones fcc(111) surface, to check whether these predictions are relevant or not for a realistic continuous system. Very long simulation times, a grid of temperatures from to T_m, and unusually large system sizes are employed to ensure full equilibrium and good statistics. By examining layer-by-layer occupancies, height fluctuations, sublattice order parameter and X-ray structure factors, we find a clear anomaly at 0.83T_m. The anomaly is distinct from roughening (whose incipiency is also detected at 0.94T_m), and is seen to be consistent with the preroughening plus phase separation scenario.     

力和扩散机理下外延形貌的演化分析

本文提出了一个新的基于扩散界面的相场模型来描述外延生长中岛的形核、生长及熟化过程. 该模型同时考虑了弹性场、表面能、沉积、扩散、解吸和能量势垒等热力学及动力学过程对表面纳米形貌的影响. 采用经典的BCF模型来描述生长中的扩散形核过程, 而采用一个新的包含弹性应变能的自由能函数, 通过变分得到一个描述多层岛生长的相场方程, 该方法可以有效地描述外延生长中复杂的外延形貌. 采用有限差分格式对非线性耦合方程组进行求解. 数值结果显示, 该模型可以真实地再现外延生长中多层岛结构(即山丘状形貌)的演化过程, 模拟结果与已有实验结果一致. 同时模拟了生长过程中随外延形貌演化而形成的复杂生长应力, 研究表明, 在生长过程中, 岛中存在着复杂的应力分布, 且在岛边界处应力达到局部最大, 这与实验结果定性一致. 此外, 本文的重要发现是, 外延生长中的应力演化明显地影响原子的扩散过程, 当应力存在时, 外延结构变化较无弹性场时变快. 该项研究对理解外延生长中各物理机理的协同作用有重要的指导意义.     

Current-in-plane giant magnetoresistance: The effect of interface roughness and spin-depolarization due to the proximity of a buffer layer

We report on proximity effects of a Au buffer layer on the current-in-plane giant magnetoresistance effect (CIP-GMR) in high-quality, epitaxial Fe/Cr/Fe(001) trilayers. The lower Fe layer is grown in the shape of a wedge and allows simultaneous preparation of 24 GMR stripe-elements with different lower Fe thicknesses in the range from 13 to 14.5 ML. The layer-by-layer growth mode in combination with the small thickness variation gives rise to: (i) well-controlled roughness changes from stripe to stripe as confirmed by reflection high-energy electron diffraction (RHEED), and (ii) to a varying influence of the underlying Au buffer. The oscillatory roughness variation along the wedge yields an oscillatory GMR behavior as a function of Fe thickness and confirms the previous result that slightly increased interface roughness causes a higher GMR ratio. The proximity of the Au buffer to the GMR trilayer results in an increase of the GMR ratio with increasing Fe thickness. The latter effect is explained by spin-depolarization at the Fe/Au interface and in the bulk of the Au buffer.     

Microstructure and electrical properties of Ba0.5Sr0.5TiO3 thin films prepared on copper foils with La2O3 buffer layers

Ba_0.5Sr_0.5TiO₃ (BST) thin films were deposited on copper foils via sol-gel method with La₂O₃ as a buffer layer. The films were processed in almost inert atmosphere so that the substrate oxidation was avoided while allowing the perovskite film phase to crystallize. The existence of a La₂O₃ buffer layer between the BST thin film and Cu foil improved the dielectric constant and reduced the leakage current density of the BST thin film. Meanwhile, the BST thin film exhibited ferroelectric character at room temperature, which was contrast to the para-electric behavior of the film without the buffer layer. Effects of La₂O₃ buffer layer on the crystallizability and microstructure of BST thin films were also investigated.     

Photoluminescence linewidth broadening due to alloy/thickness fluctuation of CdxZn1 − xSe/ZnSe triple quantum wells

Photoluminescence (PL) linewidth broadening of Cd_xZn_{1 − x}Se/ZnSe triple quantum wells, grown on GaAs substrates by molecular beam epitaxy (MBE), has been investigated. Various quantum well (QW) samples have been prepared with different QW thickness and composition (Cd-composition). Measured and calculated PL linewidth are compared. Both composition and thickness fluctuations are considered for the calculation with the parameters such as the volume of exciton, nominal thickness and composition of QWs. Surface roughness measured by atomic force microscopy (AFM) is used to estimate the interface roughness. Results show that when Cd-composition increases additional linewidth broadening due to Zn/Cd interdiffusion is enhanced.     

Growth of Sn(O,S)2 buffer layers and its application to Cu(In,Ga)Se2 solar cells

Sn-based thin films as new buffer layer for Cd-free Cu(In,Ga)Se₂ (CIGS) solar cells were developed. The Sn(O,S)₂ films were formed on CIGS substrates by chemical bath deposition from an alkaline ammonia solution by reacting tin(IV) chloride with thiourea. Optimization of the growth process allowed the smooth and conformal coverage of the films on the CIGS substrates with a thickness of 20 nm that was a self-limited thickness in the chemical bath deposition process. XPS analysis revealed that the as-deposited films contained Sn–O, Sn–OH, and Sn–S bondings and the ratio of Sn–S bonding to Sn–O bonding was 0.3. The CIGS solar cell fabricated with a 20-nm thick Sn(O,S)₂ buffer layer had the best efficiency of 11.5% without AR coating. The open circuit voltage, short circuit current, and fill factor were 0.55 V, 34.4 mA/cm², and FF = 0.61, respectively. The open circuit voltage and fill factor were low compared to the conventional CIGS solar cell with a 50-nm thick CdS buffer due to too thin Sn(O,S)₂ buffer layer.     

A numerical investigation of the evolution of 2-D disturbances in hypersonic boundary layers and the effect on the flow structure due to the existence of shocklets

The evolution of 2-D disturbances in hypersonic boundary layer with Mach number 6,8, and 10 was investigated numerically by three different numerical schemes. At the entrance, second mode T-S waves with different amplitudes were introduced, and the relation between the Mach number and the amplitude of the disturbance when shocklets started to appear was investigated. By comparing the disturbance velocity profiles with those provided by linear stability theory, the effects of shocklets on flow structures were also investigated.     

Improved CE/SE scheme with particle level set method for numerical simulation of spall fracture due to high-velocity impact

In the present paper, an Eulerian scheme combined with the hybrid particle level set method for numerical simulation of spall fracture due to high-velocity impact is proposed. An axisymmetric framework is established, based on an improved CE/SE scheme, to solve the high-velocity impact problems with large deformations, high strain rates and spall fractures. The hybrid particle level set method is adopted for tracking material interfaces and describing the formation and propagation of a crack. A novel representation of crack by level set is proposed. Numerical simulations are carried out and compared to the corresponding experimental results. The numerical results are in good agreement with the experimental data. The edge effects are reproduced and the decrease of scab thickness with increase in impact velocity is observed owing to the numerical analysis. It is proved that our computational technique is feasible and reliable for analyzing the spall fracture.