Describing metal surfaces and nanostructures with orbital-free density functional theory

Orbital-free density functional theory (OF-DFT) can be made to scale linearly with sample size, allowing thousands of atoms to be treated explicitly with quantum mechanics. State-of-the-art kinetic energy density functionals and ion–electron pseudopotentials are used to obtain accurate structural property predictions for nanoparticles, nanowires, extended surfaces, and nanoindentation of simple metals.     

On the elemental effect of AlCoCrCuFeNi high-entropy alloy system

The AlCoCrCuFeNi high-entropy alloy system was synthesized using a well-developed arc melting and casting method. Their elemental effect on microstructures and hardness was investigated with X-ray diffraction, scanning electron microscopy and Vickers hardness testing. The alloys exhibit quite simple FCC and BCC solid solution phases. Co, Cu and Ni elements enhance the formation of the FCC phase while Al and Cr enhance that of the BCC phase in the alloy system. BCC phases form a spinodal structure during cooling. Copper tends to segregate at the interdendrite region and forms a Cu-rich FCC phase. Low copper content renders the interdendrite as a thin film and the as-cast structure like recrystallized grain structure. The formation of BCC phases significantly increases the hardness level of the alloy system. The strengthening mechanism is discussed.     

Formation and Characterization of 1.5-Monolayer Self-Assembled InAs/GaAs Quantum Dots Using Postgrowth Annealing

In this paper, we report that low-density InAs/GaAs quantum dots (QDs) can be formed by postgrowth annealing the samples with 1.5-monolayer (ML) InAs coverage, which is thinner than the critical layer thickness for the Stranski-Krastanov growth. The annealing procedure was performed immediately after the deposition of the InAs layer. The effects of annealing time and annealing temperature on the dot density, dot size, and optical characteristics of the QDs were investigated. The optimum annealing conditions to obtain low-density QDs are longer than 60 s and higher than 500degC . Meanwhile, no luminescence can be observed for the wetting-layer, which may suggest that the postgrowth annealing will make the wetting layer thinner and thus reduce the effects of wetting layer on carrier relaxation and recombination. On the other hand, we observe that a decrease of the PL intensity at the annealing conditions of 60 s and 515degC , which is possibly due to the increasing surface dislocations resulted from the In adatom desorption at higher annealing temperature.     

轧钢加热炉高效运行的新模式

介绍了综合应用新型无水冷技术和热管技术的轧钢加热炉高效运行的新模式，并结合首钢第一线材厂的实践，进一步阐明了该模式的实用性和给企业带来的良好效益。     

Postbuckling analysis of plates on an elastic foundation by the boundary element method

The postbuckling behavior of plates on an elastic foundation is studied by using the boundary element method (BEM). A new fundamental solution of lateral deflection is derived through the resolution theory of a differential operator, and a set of boundary element formulae in incremental form is presented. By using these formulae, the BEM solution procedure becomes relatively simple. The results of a number of numerical examples are compared with existing solutions and good agreement is observed. It shows that the proposed method is effective for solving the postbuckling problems of plates with arbitrary shape and various boundary conditions.     

Experimentally Verified Mn–Zn Ferrites' Intrinsic Complex Permittivity and Permeability Tracing Technique Using Two Ferrite Capacitors

After setting up a mathematical model for rectangular-shaped Mn-Zn ferrite capacitors, this paper investigates dimensional effects on the intrinsic complex permittivity and the measured apparent complex permittivity of Mn-Zn ferrite blocks. The simple block structure of the samples guarantees their easy and precise preparation. Above a few hundred kilohertz, dimensional effects make the measured apparent complex permittivity deviate from its intrinsic value. This paper uses a Newton-Raphson based method to trace the intrinsic complex permittivity and permeability from the measured impedances of two rectangular-shaped Mn-Zn ferrite capacitors in the frequency range from a few hundred kilohertz to 40 MHz. From the traced intrinsic complex permittivity and permeability, the apparent complex permittivity of a third sample with different dimensions is then calculated theoretically. The papers also presents results of experiments carried out to measure the apparent complex permittivity of the third sample; agreement between the measured and the calculated values is very good. This justifies the validity of the method presented in this paper, when used to determine the dimension-independent intrinsic complex permittivity and permeability of Mn-Zn ferrites     

Benzoquinones, a homoisoflavanone and other constitutents from Polygonatum alte-lobatum

From the rhizomes of Polygonatum alte-lobatum, two new homologous series of 1,4-benzoquinones, polygonaquinones A and B, a novel homoisoflavanone, a new gentrogenin glycoside and 13 known compounds were isolated and characterized. The structures of the new compounds were determined as two homologous series of three 2,5-dihydroxy-3-methyl-6-alkyl-1,4-benzoquinones and three 2-hydroxy-3-methyl-6-alkyl-1,4-benzoquinones, with chain lengths C21 to C23, and 4',5,7-trihydroxy-6,8-dimethylhomoisoflavanone and gentrogenin 3-O-beta-D-glucopyranosyl(1-->2)-[beta-D-xylopyranosyl(1-->3)] -beta-D-glucopyranosyl(1-->4)-beta-D-galactopyranoside.     

等规聚丙烯β晶型成核剂研究

精选了一系列有机和无机化合物为成核剂,使用砂浴法和热台法制备了一系列不同β晶含量的等规聚丙烯,发现最有效的β成核剂是溶靛素灰 IBL 和溶蒽素金黄 IGK,首次表明β成核剂具有排列紧密的稠球结构特征,且含有硫原子。     

NMR structure and mutagenesis of the FADD (Mort1) death-effector domain

When activated, membrane-bound receptors for Fas and tumour-necrosis factor initiate programmed cell death by recruiting the death domain of the adaptor protein FADD to the membrane. FADD then activates caspase 8 (also known as FLICE or MACH) through an interaction between the death-effector domains of FADD and caspase 8. This ultimately leads to the apoptotic response. Death-effector domains and homologous protein modules known as caspase-recruitment domains have been found in several proteins and are important regulators of caspase (FLICE) activity and of apoptosis. Here we describe the solution structure of a soluble, biologically active mutant of the FADD death-effector domain. The structure consists of six antiparallel, amphipathic alpha-helices and resembles the overall fold of the death domains of Fas and p75. Despite this structural similarity, mutations that inhibit protein-protein interactions involving the Fas death domain have no effect when introduced into the FADD death-effector domain. Instead, a hydrophobic region of the FADD death-effector domain that is not present in the death domains is vital for binding to FLICE and for apoptotic activity.