多晶粒银纳米线形变机理对温度依赖性的分子动力学研究

基于大规模分子动力学仿真,本文研究了包含多个晶粒的柱状银纳米线在不同温度下,沿轴向拉伸形变的行为。结果表明,当温度低于200 K时,含较大晶粒的体系中位错滑移是其形变的主要机理,最大应力随温度变化不显著。当环境温度高于200 K时,晶粒的滑动逐渐成为形变的主导因素,这一特征在含更小晶的体系内表现更明显。同时最大应力随温度显著降低。基于上述结果,进一步讨论了温度对Hall-Petch关系的影响。     

多晶粒银纳米线形变机理对温度依赖性的分子动力学研究

基于大规模分子动力学仿真,研究了包含多个晶粒的柱状银纳米线在不同温度下沿轴向拉伸形变的行为。结果表明,当温度低于200 K时,含较大晶粒的体系中位错滑移是其形变的主要机理,最大应力随温度变化不显著。当环境温度高于200 K时,晶粒的滑动逐渐成为形变的主导因素,这一特征在含更小晶粒的体系内表现更明显。同时最大应力随温度显著降低。基于上述结果,进一步讨论了温度对Hall-Petch关系的影响。     

Inter-bubble gas diffusion in liquid foam

Ostwald ripening (disproportionation) of gas–liquid foam is a process in which large bubbles grow at the expense of small bubbles because pressure differences drive inter-bubble gas diffusion. The rather overlooked theory of Robert Lemlich, for relatively wet foam, is revisited and its analogy with Ostwald ripening of metals grains discussed and this is put into context with recent advances. Lemlich's Theory assumes that the rate of disproportionation is governed by gas mass transfer, whereas recent work has suggested that it may be mechanically resisted by contraction/expansion of gas–liquid interfaces. In addition, the exact generalisation of the von Neumann Theory of grain growth to three dimensions is made quantitatively relevant to dry foams. Developments in tomographies and other experimental techniques have the potential to enable this model to be verified.     

The process chain of electrodeposition

The electrochemical processes on a growing metal layer can be described as a chain of processes consisting of nucleation and formation of a stable grain, growth of the active grain, and death of the active grain. Considering the statistical nature of the process chain, mean growth rate, mean lifetime, mean death rate, mean density and mean size of the active grains can be defined. Equations for the rate of nucleation are given in the literature. Stationary growth of the metal film is achieved if the rate of nucleation is equal to the death rate of active grains. From the condition of stationary growth an equation for the dependence of the average grain size on the experimental parameters can be derived. Several situations of metal deposition with different process parameters are discussed and compared with experimental results.     

Active layer of fuel cell electrode with polymer electrolyte: Modeling of support grains, calculation of overall cathode characteristics

The active layer of the cathode of a fuel cell with polymer electrolyte (Nafion) is considered. The optimum carbon support structure is constructed using computer simulation: its carbon “skeleton” possesses the maximum outer surface area and provides electronic conductivity of the grains, support cubes, along the three coordinate axes. Nafion is absent in the support grain, so that the grain is capable of participating only in the transport of oxygen molecules, it possesses no proton conductivity. An estimate of all parameters of an optimum support grain is provided; in particular, the value of the effective Knudsen diffusion coefficient of oxygen is established. After this, effective proton conductivity and effective Knudsen diffusion coefficient are calculated already on the whole active layer scale, according to the model of equally sized cube grains of three types. In conclusion, the overall current in the active layer of a cathode with a polymer electrolyte was calculated for the percolation cluster consisting only of Nafion grains and the Knudsen diffusion of oxygen created only by a combined gas percolation cluster consisting of void grains and all support grains. The overall current value for t = 80°C and pressure of p* = 101 kPa proved to be low, hundreds of mA/cm². The current value can apparently be increased to several A/cm² if the support grains are developed that would simultaneously possess both proton conductivity and ability to sustain oxygen diffusion.     

The Effects of a Trace Amount of Manganese and the Homogenization on the Recrystallization of Al–7Mg–0.15Ti Alloys

The aim of this study is to explore the effects of Manganese addition and homogenization treatment on the microstructures and mechanical properties of the Al–7Mg–0.15Ti (B535.0) alloy. The optical microscopy, electrical conductivity measurements, transmission electron microscopy, scanning electron microscopy (SEM + EBSD), as well as Rockwell hardness and tensile tests, were exploited for this purpose. The main objectives are to refine the grain size, inhibit grain growth in the annealed state, and enhance the mechanical strength of the alloy. The results show that the addition of manganese to the Al–7Mg–0.15Ti alloys refined the as-cast and recrystallized grains of the alloys. During the homogenization process, Al₄Mn high-temperature stable dispersoids were precipitated in the aluminum matrix. After annealing, the Al₄Mn particles blocked the movement of grain boundaries during the growth of the recrystallized grains and inhibited grain growth. Consequently, the annealed alloys showed grain refinement and dispersion strengthening. The Al₄Mn dispersoids of the alloys with manganese added were smaller and denser after a two-stage homogenization process compared to those that underwent a one-stage homogenization process. By contrast, for the alloys without the addition of manganese, the recrystallized grains showed normal growth after annealing, and different homogenization processes had no significantly different effects.     

Potential effects of biochar application on mitigating the drought stress implications on wheat (Triticum aestivum L.) under various growth stages

Drought is the main abiotic stress that severely reduces wheat yield across the globe. To cope up this situation, use of organic amendments is the best option. Biochar is an organic soil amendment that is used to improve soil carbon, organic contents, improve water holding capacity of soil, enhance soil fertility and maintain desired soil. Present study was carried out under semi-arid climatic conditions to mitigate the adverse effects of drought at critical wheat growth stages i.e., tillering (DTS), flowering (DFS) and grain filling stage (DGFS) by using three biochar treatments viz. B₀ = Control, B₁ = 27.88 g kg⁻¹ and B₂ = 37.18 g kg⁻¹. Results revealed that drought stress negatively affected the growth and yield attributes of wheat at all critical growth stages, while, grain filling stage was found the most sensitive stage resulted severe yield reduction. However, biochar application significantly mitigated the detrimental effects of drought by improving number of fertile tillers (19.50%), spike length (6.52%), number of grains per spike (3.07%), thousand grain weight (6.42%), biological (9.43%) and economic yield (13.92%) as compared to control treatment. Moreover, biochar significantly improved water use efficiency and physiological attributes of drought stressed wheat. Principal component analysis linked different scales of study and demonstrated the potential of physio-biochemical traits to explain the wheat yield variations under drought condition with response to biochar application. In crux, biochar application (37.18 g kg⁻¹) can be used as an effective stratagem to achieve improved wheat grain yield through mitigating the adverse effects of drought stress.     

Impact of bond order loss on surface and nanosolid mechanics

An analytical solution shows that a competition between bond order loss and the associated bond strength gain of the lower coordinated atoms near the edge of a surface dictates the mechanics of the surface and, hence, a nanosolid. Bond order loss lowers the activation energy for atomic dislocation, whereas bond strength gain enhances the energy density or mechanical strength in the region near the surface. Therefore, the surface is harder than the bulk interior at temperatures far below the melting point (T(m)), and the surface becomes softer at temperatures close to the surface T(m) that drops because of bond order loss. Matching predictions to measurements reveals that a transition happens to the Hall-Petch relationship for a nanosolid when the effect of bond order loss becomes dominant, and the critical size of the Hall-Petch transition depends intrinsically on the bond nature of the specimen and the ratio of T/T(m), where T is the temperature of operation.     

Green micro total analysis systems (GμTAS) for environmental samples

Micro total analysis systems (μTAS) which have received great interest in the recent years and successfully employed for fluid processing in microchannels at microliter levels are powerful alternatives to traditional macroscale analytical systems. Unique benefits arise in the scaling down of traditional macroscale systems, including significant decrease of reagent, sample and energy consumption, faster and cost-effective analytical processes and lowered analysis time. Furthermore, μTAS can be efficiently automated which leads to higher throughput and multiplexing.In this review paper, mainly green aspects of μTAS such as reducing of the volume of sample and solvents, using green solvents in μTAS, minimization of the generated waste and cost-effective processes for μTAS are discussed. The recent applications of green μTAS in the detection of various pollutants including heavy metals, pharmaceutical compounds, and dye compounds in environmental samples such as wastewaters, river waters are also demonstrated and highlighted.     

Active layer of fuel cell electrode with polymer electrolyte: Nature of proton and oxygen supply channels

The nature of proton and oxygen supply channels in the active layer of a cathode of fuel cell with polymer electrolyte is discussed. There are three types of electron, proton, and oxygen carriers in the active layer: agglomerates of carbon particles with supported platinum (support grains), agglomerates of Nafion molecules (Nafion grains), and void grains. In computer simulation of the active layer structure, the three types of grains were assumed equal-sized, cube-shaped and arranged into a cubic node lattice (in the terms of the percolation theory). Impossibility of forming on the basis solely the above three grain types of three percolation clusters (??electron??, ??proton??, and ??gas??) that could supply all that is required for the electrochemical process is proved. But in this, the following question arises: how can satisfactory operation of the cathode with polymer electrolyte be provided? The required supply of protons and oxygen can be provided only if the support grains can feature not only electronic conductivity, but can also participate in transport of both protons and oxygen. As a result, the transport of protons and oxygen is carried out via special combined percolation clusters that must include apart from the support grains either Nafion grains (combined ??proton?? cluster) or void grains (combined ??gas?? cluster). The paper describes the technique of calculation of effective specific conductivity of a combined ??proton?? cluster. The effective specific diffusion coefficient of a combined ??gas?? cluster can also be calculated in a similar way.     

高反差显影机理

剂或显影液中添加防灰雾剂或麟化合物。分析这两种化合物提高反差的作用机理就不难看出高反差显影在机理上存在着共同的特点。本文着重高反差显影共同特点的讨论,有关防灰雾剂及麟化合物在高反差显影过程中作用机理的详细讨论将在另文中进行。     

The mechanism of silver granular electrodeposits formation

Granules as a possible form of metal electrodeposit can be formed during deposition of metals, such deposition processes being characterized by large exchange current density values. Because of this, zero nucleation zones around growing grains are formed, permitting granular metal growth. In some cases of prolonged deposition, macro-crystalline deposits can be formed as well as granular ones, e.g. in the case of silver deposition at overpotentials lower than the critical value for dendrite growth initiation. The mechanism of granular deposit growth as a final form of metal electrocrystallization is proposed. Silver boulders were deposited on␣platinum and silver substrates. At low deposition potentials, various crystallographic forms, some of them ideal or derived from cube-octahedron-type morphology, were obtained as a result of independent grain growth inside zones of zero nucleation. In addition to cube-octahedra, twinned and multiply twinned silver particles were also observed. The nucleation density was found (1) to increase with increasing deposition overpotential, (2)␣to decrease with increasing silver concentration, and (3) to be greater on Ag than on Pt for the same deposition overpotential and dendrite precursors. Increasing overpotential leads to increase of density of twinned grains. The grain growth at greater overpotentials from more concentrated solution is less ideal, producing a granular deposit on prolonged deposition. Received: 21 April 1997 / Accepted: 18 September 1997     

Microstructural prototyping of ceramics by kinetic engineering: applications of spark plasma sintering

The significance of kinetics on the development of microstructures in connection with sintering of ceramics is well recognized. In practice, however, it still remains a challenge to prepare designed microstructures via engineering the sintering kinetics because of an insufficient understanding of the different operative mechanisms that are in many cases overlapping. In this article the kinetic issues involved in sintering are described and discussed with respect to their potential for prototyping microstructures that yield desired properties. By exploiting and mastering the differences present in the kinetics of grain sliding, densification, chemical reactions, and grain growth, respectively, we have established processing principles for producing bulk ceramics with microstructures consisting of nano-sized grains, aligned grains, and/or non-equilibrium-phase constitutions, and for achieving radically improved superplasticity in brittle ceramics. Although the studies quoted in this article were mainly carried out by spark plasma sintering, more general implications of them are expected, including efficient particle sliding, deformation-induced dynamic ripening, superplastic deformation-induced dynamic ripening, and non-equilibrium integration.     

感光乳剂颗粒中杂质中心在感光过程各阶段的演变及其诠释——(Ⅰ)感光乳剂颗粒中最大潜影中心相对大小频率分布的测定

本文根据显影过程电极理论的基本概念和单个乳剂颗粒显影过程的若干动力学特征,认为在特定的条件下,单个乳剂颗粒的显影过程可以分作两个阶段:自催化阶段和快速还原阶段。在自催化阶段,决定过程速度的是显影液/潜影中心界面上电子转移的步骤,这时过程的速度与显影中心表面积的大小成正比,反应具有自催化的性质。在快速还原阶段,乳剂颗粒内部填隙银离子向显影中心附近的迁徙成为决定过程速度的步骤;这一阶段与自催化阶段相比,持续的时间极短。在这种假设的基础上,通过乳剂颗粒显影时间的频率分布求出颗粒中最大潜影中心相对大小的频率分布。该方法适用于在同样的原始乳剂和显影的条件下比较乳剂颗粒中最大潜影中心的相对大小频率分布的情况。     

Microstructures and mechanical properties of ultrafine grained pure Ti produced by severe plastic deformation

Microstructure evolution and mechanical behavior of ultrafine grained (UFG) commercially pure Ti produced by equal channel angular pressing (ECAP) were investigated. Repetitive pressings of the same sample were performed to six passes at 683 K, using the procedure designated as route B _c . After the sixth pass was finished, recrystallized grains were observed as similar as the fourth pass. The average size of the recrystallized grains was approximately 0.3 μm. The hardness value (H _v ) continuously increases with decreasing grain size. The H _v values are in good agreement with the other experimental data of Ti produced by severe plastic deformation processes. The similar slop k _H suggests that these microstructures have similar density of dislocations in the grains produced by the severe plastic deformation processes such as torsion straining, multiple forging, and ECAP. The grain size dependence of k _y in the present samples is 7.9  $ MPa\sqrt m $ . After six-pass ECAP, the ultimate tensile strength was increased by 60%. This is most likely due to considerable grain refinement through severe deformation by ECAP. The standard Hall–Petch relation for yield strength and hardness in the ECAPed Ti implies that the ECAPed Ti samples have similar texture and that the effect of grain size on strength may prevail over the effect of texture on the strength in Ti.     

Analysis and modelling of transport processes in alumina scales on high temperature alloys

Summary The oxidation behaviour of a number of FeCrAl-based oxide dispersion strengthened (ODS) alloys of the type MA 956 was investigated at temperatures between 1100°C and 1200°C. The main emphasis was placed on the effect of alloy yttria content on scale composition and structure. Studies of three model alloys with various alloy yttria contents in the range 0.02–0.7% showed an increase in the oxide growth rate with increasing yttria content. Alumina scales on alloys with 0.17% and 0.7% yttria grow almost exclusively by oxygen diffusion, whereas the scale on the alloy with 0.02% yttria exhibits a significant contribution from cation diffusion. By using SIMS depth-profiling and SIMS-imaging it was found that the oxygen diffuses through the alumina scale via oxide grain boundaries. TEM-studies revealed that the yttria is incorporated in the scale grain boundaries as precipitations and as a segregation layer. This behaviour of the yttrium is believed to be responsible for its influence on scale growth mechanisms. A mathematical model has been developed which describes the alumina scale growth by oxygen diffusion through grain boundaries. The model accounts for the observed increase in aluminium oxide grain size in scale growth direction.     

Studies of polycrystalline materials by Pseudo Kossel technique

In contrast to the Kossel Technique the Pseudo Kossel Technique (PKT) is mainly used for investigations of single crystals to determine the crystal structure, the crystallographic orientation and lattice parameter of the specimens so far. Though the PKT has yet large possibilities and is well-suited also for micro range investigations, the application for the characterization of polycrystalline materials is not common. The complicated configuration of the reflex sections in polycrystals, caused by grain boundary effects, usually makes it very difficult to evaluate them. The studies have been carried out at Al and BaTiO₃ polycrystals. Thus, for the first time the successful application of the technique to a ceramic was demonstrated. The dependence of the reflex length on the grain size was investigated by simulation. It is shown that this technique allows precise determination of correlation between neighbor grains, since one diffraction pattern contains contributions from several grains. As a result one obtains for example the relative orientations of neighbor grains, which influence among other things the electrical and mechanical properties. Received: 5 November 1998 / Revised: 26 March 1999 / Accepted: 3 April 1999     

Stable carbon and nitrogen isotopes and quality traits of fossil cereal grains provide clues on sustainability at the beginnings of Mediterranean agriculture

We present a novel approach to study the sustainability of ancient Mediterranean agriculture that combines the measurement of carbon isotope discrimination (Delta(13)C) and nitrogen isotope composition (delta(15)N) along with the assessment of quality traits in fossil cereal grains. Charred grains of naked wheat and barley were recovered in Los Castillejos, an archaeological site in SE Spain, with a continuous occupation of ca. 1500 years starting soon after the origin of agriculture (ca. 4000 BCE) in the region. Crop water status and yield were estimated from Delta(13)C and soil fertility and management practices were assessed from the delta(15)N and N content of grains. The original grain weight was inferred from grain dimensions and grain N content was assessed after correcting N concentration for the effect of carbonisation. Estimated water conditions (i.e. rainfall) during crop growth remained constant for the entire period. However, the grain size and grain yield decreased progressively during the first millennium after the onset of agriculture, regardless of the species, with only a slight recovery afterwards. Minimum delta(15)N values and grain N content were also recorded in the later periods of site occupation. Our results indicate a progressive loss of soil fertility, even when the amount of precipitation remained steady, thereby indicating the unsustainable nature of early agriculture at this site in the Western Mediterranean Basin. In addition, several findings suggest that barley and wheat were cultivated separately, the former being restricted to marginal areas, coinciding with an increased focus on wheat cultivation.     

烯烃聚合数学模拟研究与现状

综述了近年来国内外在烯烃聚合微观形态和宏观反应器数学模拟方面取得的研究成果，指出了烯烃聚合过程数学模拟的发展方向。     

Square grains in asymmetric rod-coil block copolymers

Unlike the rounded grains that are well known to form in most soft materials, square grains of microphase-separated lamellae are observed in thin films of a rod-coil block copolymer because of hierarchical structuring originating from the molecular packing of the rods. The square grains are oriented with lamellar layers parallel to the film interface and result from growth along orthogonal low-surface-energy directions as a result of the effects of the tetragonal crystalline lattice that forms within the rod-rich lamellar nanodomains of poly(2,5-di(2'-ethylhexyloxy)-1,4-phenylene vinylene)-b-polyisoprene (PPV-b-PI). These grain shapes form only for a narrow range of coil volume fractions around 72% as a result of kinetic barriers at lower coil fractions and disordering of the lattice at higher coil fractions, and the polydisperse grain size suggests that growth is nucleation-limited. The grains form in both weakly and moderately segregated polymers at all annealing temperatures below the order-disorder transition, and they are observed for all thicknesses at which parallel-oriented grains are grown.