纳米晶体Fe2O3点阵参量的研究

对γ相和α相纳米晶体Fe_2O_3的系列样品进行了X射线衍射点阵参量实验研究和计算。结合所得到的晶粒度和微结构参数，发现纳米晶体Fe_2O_3的晶粒组元中存在着晶格畸变；随着温度的升高，γ相和α相纳米晶体Fe_2O_3的点阵参量呈现出了明显的变化，其晶格畸变与晶粒度和温度有较密切的关联。     

Tight-binding molecular-dynamics study of a copper oxide Cu4O

The empirical tight-binding molecular dynamic simulations of Cu₄O are performed. It is shown that the atomic and electronic structure can be calculated reasonably with this kind of TB model and repulsive potentials used in this paper. The calculated structures are in good agreement with the results obtained by atomic resolution electron microscope.     

A revisited generalized self-consistent polycrystal model following an incremental small strain formulation and including grain-size distribution effect

A generalized self-consistent approach, recently proposed by Jiang and Weng (2004) [B. Jiang, G.J. Weng, A generalized self-consistent polycrystal model for the yield strength of Nanocrystalline materials, Journal of the Mechanics and Physics of Solids 52 (2004a) 1125-1149; B. Jiang, G.J. Weng, A theory of compressive yield strength of nano-grained ceramics, International Journal of Plasticity 20 (2004b) 2007-2056.] for investigating the so-called “breakdown” of the Hall-Petch law in the case of nanocrystalline (NC) materials, is revisited and reformulated following an incremental small strain scheme. The NC material is modelled as a composite material that takes each oriented grain and its immediate grain boundary to form a pair, which in turn is embedded in the infinite effective medium with a property representing the average orientation of all these pairs. The plastic deformation of the inclusion phase takes into account the dislocation glide mechanism whereas boundary phase is modelled as an amorphous material. As an application, the model’s parameters are identified under an optimization code with respect to data stated from pure copper submitted to tensile load. The aggregate is composed of spherical randomly distributed grains with a grain-size distribution following a log-normal statistical function.     

Movable hash algorithm for search of the neighbor atoms in molecular dynamics simulation

In this paper, we suggested an algorithm called as movable hash, by which the neighbor atoms of a given atom in the process of molecular dynamics simulation can be rapidly determined. The main idea of this algorithm is to divide the simulation box into cells with a size smaller than the diameter of the atom to ensure only one atom in a cell at any time. Each cell is represented by an element of a three-dimensional array, the value of which equals either to the address where the message of the atom in this cell is stored or to nil. Then in one cycle loop of the sub-indexes of the array, we can easily operate to all neighbor atoms of a special atom. The speed to find all neighbor atoms of a given atom by movable hash method is only one third of that by the cell index method when the cell size equals to half of the diameter of the atom.     

Anti-corrosive mechanism of poly (N-ethylaniline)/sodium silicate electrochemical composites for copper: Correlated experimental and in-silico studies

Poly (N-ethylaniline) (PNEA) composites with varying silicate content were fabricated on copper through a novel electropolymerized strategy in acidic solution.Thickness,compactness,conductivity and adhesive strength of the composite (PNEA-10Si) were optimized as silicate content reached 10 mM.Electrochemical,morphological and solution analyses were employed to evaluate the protective performance of PNEA and PNEA-10Si coatings for copper in 3.5 ％ NaCl solution.Results of electrochemical analyses indicated that as-prepared coatings retarded the oxygen reduction process efficiently for copper in 3.5 ％ NaCl solution,drained corrosion current density and elevated interfacial charge transfer resistance.Due to favorable barrier effect,compact structure and low porosity index,PNEA-10Si composite exhibited superior anti-corrosive performance,which was more tolerant than PNEA during long-time immersion.PNEA-10Si coated sample exhibited a stable topography after 144 h immersion with the minimum concentration of released ions revealing the improved protection capacity.Electronic/atomic-multiscale calculations were conducted to clarify the deposition and protection mechanism of as-prepared coatings.Outcomes of density functional theory corroborated that silicate is stabilized in the PNEA layer via electrostatic force;and immobile silicate positively contributed to the charge transfer barrier of the composite.Molecular dynamics simulations evidenced that the favorable compatibility between PNEA and silicate facilitated polymer deposition and confined in-situ ions diffusion.     

产生标准失真源的方法

介绍了失真的测量原理和产生标准失真源的方法;介绍了失真度测量仪自动测试系统,并对测量装置的误差进行了分析。     

Combined atomistic and mesoscale simulation of grain growth in nanocrystalline thin films

We have combined molecular-dynamics (MD) simulations with mesoscale simulations to elucidate the mechanism and kinetics of grain growth in nanocrystalline palladium with a columnar grain structure. The conventional picture of grain growth assumes that the process is governed by curvature-driven grain-boundary (GB) migration. Our MD simulations demonstrate that, at least in a nanocrystalline material, grain growth can also be triggered by the coordinated rotations of neighboring grains so as to eliminate the common GB between them. Such rotation–coalescence events result in the formation of highly elongated, unstable grains which then grow via the GB migration mechanism. These insights can be incorporated into mesoscale simulations in which, instead of the atoms, the objects that evolve in space and time are discretized GBs, grain junctions and the grain orientations, with a time scale controlled by that associated with grain rotation and GB migration and with a length scale given by the grain size. These mesoscale simulations, with physical insight and input materials parameters obtained by MD simulation, enable the investigation of the topology and long-time grain-growth behavior in a physically more realistic manner than via mesoscale simulations alone.     

Size and microstructure effects on the mechanical behavior of FCC bicrystals by quasicontinuum method

The effects of structure and size on the deformation of <110> tilt bicrystals in copper are investigated by concurrent multiscale simulations at zero temperature. In the simulation of eleven grain boundary (GB) structures, a direct relation is shown between structural units and sliding at GBs. We find that GB sliding operates by atom shuffling events localized on one particular type of structural units, which are present in the GB period. When this type of unit is absent, the GB deformation process occurs by migration, or GB-mediated nucleation of partial dislocations with no sliding, depending on the initial GB configuration. The elastic limit causing sliding is found to vary slightly at zero temperature, but no correlation was obtained with the GB energy at equilibrium. Additionally, both modulus of rigidity, and elastic limit remain constant as the bicrystal size varies from 1 nm up to 25 nm. However, differences in the stress relaxation after sliding are observed with respect to the size.     

Development of numerical scheme for phase field crystal deformation simulation

The phase field crystal (PFC) method is anticipated as a new multiscale method, because this method can reproduce physical phenomena depending on atomic structures in metallic materials on the diffusion time scale. Although the PFC method has been applied to some phenomena, there are few studies related to evaluations of mechanical behaviors of materials by appropriate PFC simulation. In a previous work using the PFC method, tensile deformation simulations have been performed under conditions where the volume increases during plastic deformation. In this study, we developed a new numerical technique for PFC deformation simulation that can maintain a constant volume during plastic deformation. To confirm that the PFC model with the proposed technique can reproduce appropriate elastic and plastic deformations, we performed a series of deformation simulations in one and two-dimensions. In one- and two-dimensional single-crystal simulations, linear elastic responses were confirmed in a wide strain rate range. In bicrystal simulations, we could observe typical plastic deformations due to the generation, annihilation and movement of dislocations, and the interaction between the grain boundary and dislocations. Moreover, the deformation behaviors of a nanopolycrystalline structure at high temperature were simulated and the intergranular deformations caused by grain rotation and grain boundary migration were reproduced.     

关于拟动态安全域的理论分析

本文引入拟动态安全域来刻画电力系统稳定性。若电力系统当前运行状态位于拟动态安全域内,则该系统经历事故后仍然是稳定的。太文通过分析事故中系统轨道的性质,讨论了拟动态安全域的拓扑性质,为拟动态安全域的应用提供了理论基础。     

飞机进气道／发动机匹配工作流场测试和分析

在介绍全尺寸飞机进气道／发动机匹配工作流场测试系统的基础上,给出了在发动机前安装飞机前机身后,在南面台架试车时测得的进口压力场数据,计算了进口压力场的畸变指数,分析了流场畸变图谱。     

Influences of heat source model on welding residual stress and distortion in a multi-pass J-groove joint

Welding mechanical behaviors including residual stress and distortion are highly non-linear phenomena in nature. When numerical simulation methods such as thermal elastic plastic finite element method (FEM) are used to quantitatively predict welding residual stress and distortion, a long computational time is required especially for multi-pass joints. In real engineering structures, many weldments have large dimensions and complex shapes, and they are usually assembled by a multi-pass welding process. Therefore, it is necessary to develop time-effective computational approaches for practice engineering analysis. In this study, a method based on variable length heat sources was proposed for the analysis of thermo-mechanical behaviors for multi-pass joints. The welding residual stress field in a dissimilar metal J-groove joint with axis-symmetric geometrical shape, which was performed by a semi-circle balanced welding process, was investigated using the proposed method. The simulation results were compared with the measured data as well as the simulation results computed by a moving heat source. Meanwhile, the instantaneous line heat source was also employed to estimate the welding residual stresses in the same joint in an extreme case. The influences of heat source model (type) on welding residual stress and distortion were discussed.     

Sputtering of ice films by the bombardment of Ar ions

The process of sputtering ice films covered on Au(1 1 1) surface at normal incidence by Ar ions with an initial energy of E₀ = 300 eV and 700 eV has been investigated by the molecular dynamic simulation. The mass spectrum and kinetic energy distributions have been calculated. Our simulations clearly show that the mass spectrum contains peaks of the water molecules, water clusters and Au atoms. These results are of interest for the study of mass spectrometry in films and surfaces.     

Computer simulation of fluid phase change: vapor nucleation and bubble formation dynamics

Using large scale molecular dynamics (MD) simulation techniques, two types of fluid–fluid phase changes were investigated. One is a homogeneous nucleation process from supersaturated vapor, in which we compare a Lennard–Jones system and water system. Another is a bubble formation (cavitation) process in stretched liquid, in which we compare one-component and two-component systems.