Molecular dynamics simulation of gas adsorption on defected graphene

Gas sensing is one of the most promising applications for graphene. Using molecular dynamics simulation method, adsorption isotherm of xenon (Xe) gas on defected and perfect graphene is studied in order to investigate sensing properties of graphene for Xe gas. In this method, first generation of Brenner many-body potential is used to simulate the interaction of carbon–carbon (C) atoms in graphene, and Lennard–Jones two-body potential is used to simulate interaction of Xe–Xe and Xe–C atoms. In the simulated systems, adsorption coverage, radial distribution function, heat of adsorption, binding energy and specific heat capacity at constant volume are calculated for several temperatures between 90 K and 130 K, and various pressures. It was found that both of the defected and perfect graphene could be introduced as very good candidates for adsorption of Xe gas.     

孔洞和孪晶界对银纳米线形变行为联合影响的分子动力学模拟

Based on molecular dynamics simulations, the plastic deformation of silver nanowires under uniaxial tension has been studied systematically. In this paper, the mechanical properties of [111]-oriented twin nanowires with different hole sizes have been studied. The existence of holes has no effect on the elastic deformation stage. The hole on the twin boundary has two main roles in the plastic deformation stage. During the initial stages of plastic deformation, the main function of the hole is to produce new dislocations as dislocation sources at small hole sizes.Upon increasing the hole size, the main effect changes to stop dislocation slip. During the late stages of plastic deformation, the two functions of the hole complement each other, upon increasing the hole size, the function of the hole as dislocation sources becomes obvious, leading to weakening of the plasticity of the nanowires.     

Layer-stacking irregularities in C36-type Nb–Cr and Ti–Cr Laves phases and their relation with polytypic phase transformations

Specific layer-stacking irregularities have been identified in C36 (4H) Nb–Cr and Ti–Cr Laves phases on the basis of X-ray diffraction line-profile analysis and high-resolution transmission electron microscopy. Domain boundaries and transformation errors within domains could be distinguished. The layer-stacking irregularities in both C36-NbCr₂ and C36-TiCr₂ can be associated with a preceding C14 (2H) → C36 (4H) phase transformation carried out by glide of mobile synchro-Shockley partial dislocation dipoles in an ordered fashion. The stacking irregularities observed can be interpreted as deviations from such perfect “ordered glide”. The interpretation is supported by the observation that, in the case of C36-NbCo₂, where no preceding C14 → C36 transformation occurs, different layer-stacking irregularities are observed.     

一种RFID标签天线视觉检测方法与实现

在此提出了一种RFID电子标签天线瑕疵逐片高速检测方法。该方法对工业相机拍摄的RFID天线图像进行模板图像与目标图像的对齐，利用图像差分输出两者的残余图像，通过对残余图像进行连通域分析实现对天线图像的高精度瑕疵检测。本检测方法的精度可达2×2 pixels，并已成功应用到RFID天线检测设备上，天线瑕疵尺寸检测精度可达0.2 mm×0.2 mm。     

Interaction of Au nanowires with impurities

We report the results of our first-principles studies of the interaction between an infinite monoatomic gold nanowire and a carbon-monoxide molecule. We show that the gold monoatomic nanowire is capable of absorbing the CO molecule at the distances of about 1.8 ? and forms a bond with the carbon atom. Further, we find that dissociation of the CO molecule as the source of gold nanowire contamination with carbon, which is widely discussed in literature as the possible reason for the striking stability of gold nanowires under stretching, is thermodynamically unfavored.     

The structure of blocks

In this paper, we focus on the structure of p-blocks with defect group satisfying some special condition. These special conditions include: two elements of the defect group are conjugate to each other in defect D if and only if they are conjugate to each other in G; the number of conjugacy classes whose p-part is contained in P by conjugacy is not larger than ∣P∣     

The Design and Implementation of Usable ODE Software

In the last decade it has become standard for students and researchers to be introduced to state-of-the-art numerical software through a problem solving environment (PSE) rather than through the use of scientific libraries callable from a high level language such as Fortran or C. In this paper we will identify the constraints and implications that this imposes on the ODE software we investigate and develop. In particular, the way a numerical solution is displayed and viewed by a user dictates that new measures of performance and quality must be adopted. We will use the MATLAB environment and ODE software for initial value problems, boundary value problems and delay problems to illustrate the issues that arise and the progress that has been made. One of the major implications is the expectation that accurate approximations at off-mesh points must be provided. Traditional numerical methods for ODEs have produced approximations to the underlying solution on an associated discrete, adaptively chosen mesh. In recent years it has become common for the ODE software to also deliver approximations at off-mesh values of the independent variable. Such a feature can be extremely valuable in applications and leads to new measures of quality and performance which are more meaningful to users and more consistently interpreted and implemented in contemporary ODE software. Numerical examples of the robust and reliable behaviour of such software will be presented and the cost/reliability trade-offs that arise will be quantified.     

Perturbations in the Spectra of the Rydberg Series of a Silver Atom

The main series of a silver atom with n = 5–70 are investigated. Perturbations of the np ² P _1/2,3/2 states with n = 10 and 17 caused by interaction with the selfionization 4d5s5p ⁴ P _1/2,3/2 states are detected. Energies of the selfionization states are determined.     

含负折射率介质布拉格微腔的缺陷模

研究了由正和负两种折射率介质交替排列构成的一维光子晶体布拉格微腔的透射谱和缺陷模性质,并将传输矩阵各矩阵元在中心频率附近采用泰勒展开并取一级近似,得到了中心频率附近缺陷模的透射率公式和品质因子公式。研究结果表明:一级近似法能很好地解释由于缺陷层厚度变化而引起的中心频率附近缺陷模频率变化的规律,缺陷模品质因子公式与数值计算结果十分吻合;处于中心频率处的缺陷模具有较高的品质因子,增大缺陷层厚度和布拉格镜周期数可提高缺陷模的品质因子。     

Effect of microstructure on the coercivity of HDDR Nd-Fe-B permanent magnetic alloy

The effect of the grain boundary microstructure on the anisotropy and coercivity was investigated in an HDDR Nd-Fe-B permanent magnetic alloy. Considering the special microstructure of its magnetic powder grain, an anisotropic theoretical model influenced simultaneously by the structure defect at the grain boundary and the exchange coupling interaction was put forward. The variations of the structure defect factors based on the nucleation and pinning mechanism with 2r ₀/lex (where r ₀ and lex are the defect thickness and the length of exchange coupling, respectively) were calculated. The results show that the coercivity mechanism of an HDDR Nd-Fe-B permanent magnetic alloy is greatly related to its microstructure defect at the grain boundary. For a fixed lex, when 2r ₀/lex < 1.67, the coercivity is controlled by the pinning mechanism; when 2r ₀/lex > 1.67, it is determined by the nucleation mechanism. The coercivity reaches the maximum when 2r ₀/lex = 1.67. The calculation result is consistent well with the experimental result given by Morimoto et al. Supported by the National Natural Science Foundation of China (Grant No. 50671055)