稳恒磁场对Fe-Fe50 wt.%Si扩散偶中间相生长的影响

本文考察了Fe-Fe50 wt.%Si扩散偶在1200℃ 无磁场以及稳恒磁场下扩散层生长规律. 利用真空浇注强制冷却技术制备Fe-Fe50 wt.%Si扩散偶, 将制备的扩散偶进行1200℃不同磁感应强度下的热处理. 对获得热处理后试样进行SEM与EDS线扫描分析, 结果表明, 无论无磁场还是稳恒磁场下Fe-Fe50 wt.%Si扩散偶均生成两个扩散层, 即FeSi相层和Fe-Si固溶体层, 并且发现0.8 T下的两个扩散层宽度均小于0 T磁场下试样. 按照抛物线规律, 计算了扩散偶中间扩散层的互扩散系数, 发现0.8 T磁场下FeSi相层和Fe-Si固溶体层的互扩散系数较无磁场下 分别降低了26.7%与34.1%. 通过对磁吉布斯自由能的计算, 发现0.8 T磁场对扩散激活能Q的影响不足以影响扩散过程. 但扩散过程中原子振动频率ν会受到磁场的影响, 进而影响扩散常数D₀, 磁场对原子振动频率的影响可以用拉莫尔旋进理论进行解释. 关键词： Fe-Fe50wt.%Si扩散偶 稳恒磁场 FeSi相 Fe-Si固溶体     

Ethanol-induced conformational fluctuations of NMDA receptors

Alcohol addiction ranks among the leading global causes of preventable death and disabilities in human population. Understanding the sites of ethanol action that mediate its acute and chronic neural and behavioural effects is critical to develop appropriate treatment options for this disorder. The N-methyl-d-asparate (NMDA) receptors are ligand-gated heterotetrameric ion channels, which are known to directly interact with alcohol in a concentration-dependent manner. Yet, the exact molecular mechanisms and conformational dynamics of this interaction are not well understood. Here, we conducted a series of molecular dynamics simulations of the interaction of moderate ethanol concentrations with rat's wild-type GluN1–GluN2B NMDA Receptor under physiological conditions. The simulations suggest that glutamate or glycine alone induce an intermediate conformational state and point towards the transmembrane domain (TMD) as the site of action of ethanol molecules. Ethanol interacts by double hydrogen bonds with Trp635 and Phe638 at the transmembrane M3 helix of GluN2B. Alcohol not only reduces the pore radius of the ion channel within the TMD but also decreases accessibility of glutamate and glycine to the ligand-binding sites by altering the structure of the ligand-binding domain and significantly widening the receptor in that area.     

Compositional Dependence of Static Shear Viscosity of Immiscible PP/PS Blends

Phase structures of immiscible polypropylene (PP)/polystyrene (PS) blends with different volume proportions, PP90/PS10, PP80/PS20, PP70/PS30, PP60/PS40, PP50/PS50, PP40/PS60, PP30/PS70, PP20/PS80, PP10/PS90, were observed by means of scanning electronic microscopy (SEM). The zero shear viscosities of the blends were determined according to a modified Carreau model by fitting the curves of static shear rate sweeps of blends tested at 190°C in a Stress Tech Fluids Rheometer. The results showed that the compositional dependence of zero shear viscosity of PP/PS deviated greatly from linear or log‐linear additivity. When PS was dispersed in a PP continuous phase, the blends showed negative deviation, while for blends with PP dispersed in a PS matrix, positive deviation was generated. When different theoretical equations of Nielsen, Utracki, Taylor, Frankel‐Acrivos (FA), Choi‐Schowalter (CS), and Han‐King (HK) were used to fit the experimental data of zero shear viscosities of blends, none of them was suitable for PP/PS blends. These experimental phenomena may result from the complex phase structures of the blends and their response to shear conditions, which are discussed in detail and compared with the experimental analysis.     

Totally asymmetric exclusion processes at constrained m-input n-output junction points

Totally asymmetric exclusion processes at constrained m-input n-output junction points under random update are studied by theoretical calculation and computer simulation in this paper. At the junction points, the hopping rate of particles from m-input parallel lattices to n-output parallel lattices is assumed to be equal to r/n （0 〈 r 〈 1 ）. The mean-field approach and Monte Carlo simulations show that the phase diagram can be classified into three regions at any value of r. More interestingly, there is a threshold rc = n（ 1 - √1 - m/n）/m. In the cases of r 〉 re and r 〈 rc, qualitatively different phases exist in the system. With the increase of the value of m/n, the regions of （LD, LD） and （MC, LD） or （HD, LD） decrease, and the （HD, HD） is the only phase that increases in the region （LD stands for low density, HD stands for high density, and MC for maximal current）. Stationary current and density profiles are calculated, showing that they are in good agreement with Monte Carlo simulations.     

Ensemble properties and molecular dynamics of unstable systems

The Hertel-Thirring cell model for unstable systems (of purely attractive particles) is solved in the canonical ensemble for arbitrary dimensions. The differences between the phase transitions found in the canonical and in the microcanonical ensemble are discussed. The cluster phase (with a complete collapse in the ground state) exhibits the nonextensive character of the cell model. The results of the cell model are compared with molecular-dynamics simulations of a one-dimensional model with a rectangular-well pair potential. The simulations support the relevance of the cell model to characterize basic properties of gravitational systems.     

Brownian dynamics of polydisperse colloidal hard spheres: Equilibrium structures and random close packings

Recently we presented a new technique for numerical simulations of colloidal hard-sphere systems and showed its high efficiency. Here, we extend our calculations to the treatment of both 2- and 3-dimensional monodisperse and 3-dimensional polydisperse systems (with sampled finite Gaussian size distribution of particle radii), focusing on equilibrium pair distribution functions and structure factors as well as volume fractions of random close packing (RCP). The latter were determined using in principle the same technique as Woodcock or Stillinger had used. Results for the monodisperse 3-dimensional system show very good agreement compared to both pair distribution and structure factor predicted by the Percus-Yevick approximation for the fluid state (volume fractions up to 0.50). We were not able to find crystalline 3d systems at volume fractions 0.50–0.58 as shown by former simulations of Reeet al. or experiments of Pusey and van Megen, due to the fact that we used random start configurations and no constraints of particle positions as in the cell model of Hoover and Ree, and effects of the overall entropy of the system, responsible for the melting and freezing phase transitions, are neglected in our calculations. Nevertheless, we obtained reasonable results concerning concentration-dependent long-time selfdiffusion coefficients (as shown before) and equilibrium structure of samples in the fluid state, and the determination of the volume fraction of random close packing (RCP, glassy state). As expected, polydispersity increases the respective volume fraction of RCP due to the decrease in free volume by the fraction of the smaller spheres which fill gaps between the larger particles.     

质子与金属布线层核反应对微纳级静态随机存储器单粒子效应的影响分析

金属布线层对微纳级静态随机存储器(static random access memory, SRAM) 质子单粒子效应敏感性的影响值得关注. 利用Geant4针对不同能量(30 MeV, 100 MeV, 200 MeV和500 MeV)的质子与微纳级SRAM器件的核反应过程开展计算, 研究了核反应次级粒子的种类、线性能量传输值(linear energy transfer, LET)及射程情况, 尤其对高LET 值的核反应次级粒子及其射程开展了详细分析. 研究表明, 金属布线层的存在和质子能量的增大为原子序数大于或等于30的重核次级粒子的产生创造了条件, 器件体硅区中原子序数大于60的重核离子来源于质子与钨材料的核反应, 核反应过程中的特殊作用机理会生成原子序数在30至50之间的次级粒子, 且质子能量的增大有助于这种作用机理的发生, 原子序数在30至50之间的次级粒子在器件体硅区的LET值最大约为37 MeV·cm²/mg, 相应射程可达到几微米, 对于阱深在微米量级的微纳级SRAM器件而言, 有引发单粒子闩锁的可能. 研究结果为空间辐射环境中宇航器件的质子单粒子效应研究提供理论支撑.     

A novel nanoscale fin field effect transistor by amended channel: Investigation and fundamental physics

The present paper proposes a new Fin Field Effect Transistor (FinFET) with an amended Channel (AC). The fin region consists of two sections; the lower part which has a rounded shape and the upper part of fin as conventional FinFETs, is cubic. The AC-FinFET devices are proven to have a lower threshold voltage roll-off, reduced DIBL, better subthreshold slope characteristics, and a better gate capacitance in comparison with the C-FinFET. Moreover, the simulation result with three-dimensional and two-carrier device simulator demonstrates an improved output characteristic of the proposed structure due to reduction of self-heating effect. Due to the rounded shape of the lower fin region and decreasing corner effects there, the heat can flow easily, and the device temperature will decrease. Also the gate control over the channel increases due to the narrow upper part of the fin. The paper, thus, attempts to show the advantages of higher performance AC-FinFET device over the conventional one, and its effect on the operation of nanoscale devices.     

含圆孔纳米薄膜在拉伸加载下变形机理的原子级模拟研究

采用分子静力学方法结合量子修正的 Sutton-Chen多体势研究了含圆孔的纳米薄膜在单向加载过程中的力学行为,并采用共近邻分析方法研究了薄膜的微结构演化过程.模拟结果表明：孔洞的引入显著地降低了纳米薄膜的杨氏模量和屈服应力;在拉伸过程中,孔洞的形状随着应变的增加逐渐由圆形变为椭圆形,最终孔洞闭合;纳米薄膜在进入塑性变形阶段后,薄膜内部出现原子的堆跺层错,这种层错结构的出现是肖克莱不全位错在薄膜内部沿着{111}面的［112］方向运动的结果. 关键词： 纳米薄膜 力学性质 位错 分子静力学