石墨通过爆炸相变为金刚石的新结构位置转变模型(上)

石墨粉层受到击波高速冲击后,在高温高压下,会以固相结构方式转变为金刚石,文章作者创立了一个新的转变模型,在文中简称为"凯"模型,包括:在ABCA型石墨的转化理论中,找到了具体哪18个碳原子向金刚石晶胞转变的原子对应点结构,使活化能的计算可接近最小值。在ABA型石墨转化理论中,除石墨网格平面间的压缩之外,必须考虑层间剪切错动的作用,剪切变形与层间压缩的概率都同样多。标志其特性错动的距离是0.521h,h-层间压缩距离,理论被实验所征实。

石墨通过爆炸相变为金刚石的新结构位置转变模型(下)

石墨粉层受到击波高速冲击后,在高温高压下,会以固相结构方式转变为金刚石,文章作者创立了一个新的转变模型,在文中简称为"凯"模型,包括:在ABCA型石墨的转化理论中,找到了具体哪18个碳原子向金刚石晶胞转变的原子对应点结构,使活化能的计算可接近最小值。在ABA型石墨转化理论中,除石墨网格平面间的压缩之外,必须考虑层间剪切错动的作用,剪切变形与层间压缩的概率都同样多。标志其特性错动的距离是0.521h,h-层间压缩距离,理论被实验所征实。

气固流化床硅氧碳负极材料的宏量制备

本工作基于流化床内气固相结构调控实现了流化床化学气相沉积技术批量制备锂离子电池高性能硅氧碳负极材料。针对硅氧碳负极这一类微米级细粉颗粒,颗粒间较强的范德华力使得其存在团聚严重难以流化,进而使得化学气相沉积过程中表面呈现岛状沉积问题,显著影响电化学性能。本工作首先引入颗粒相压力构造颗粒类van derWaals状态方程,基于稳定性分析给出气固相调控相图,指导硅氧碳负极二次颗粒的设计,实现其能够在流化床中充分流化进行化学气相沉积碳包覆。稳定的流动状态在避免团聚的同时能够保证高效传质传热使得氧化硅颗粒表面碳层沉积由岛状生长转变为近层状生长,成功实现了氧化硅表面的均匀碳沉积。通过多种电化学测试表征分析,制备出的硅氧碳负极材料具有良好的循环及倍率性能。该技术目前已实现百公斤级中试生产,未来有望实现百吨级工业放大。

聚丙烯催化合金的DSC分析

用 DSC研究了聚丙烯催化合金的热行为。结果表明 ,由于乙丙弹性体、乙丙嵌段共聚物、均聚聚丙烯的共存 ,以及特殊的混合方法 ,部分地改变了聚丙烯的结晶度和熔点。这种相态结构是聚丙烯催化合金具有超高冲击强度的主要因素。同时首次发现在特殊条件下 ,聚丙烯催化合金的熔点可高达

稀土在铸造锌铝合金ZA27变质中的作用机理研究

用分子动力学理论建立了液态ZA27合金模型,结合计算机编程构造出稀土化合物、α相、α相与液相共存时的原子结构模型,利用递归方法计算了稀土固溶于晶粒内和富集于晶界前沿时的电子结构,以及稀土化合物、α相、液态ZA27合金结构能.由此得出,稀土处于相界区比在晶内更稳定.从而解释了稀土在α相内溶解度很小,结晶时富集于相界前沿液体中,使α晶枝产生熔断、游离、增殖,且稀土化合物可作为α相异质核心细化晶粒的事实,进而从理论上揭示了稀土变质的机理.

Solid-phase sintering process and forced convective heat transfer performance of porous-structured micro-channels

A solid-phase sintering process for the low-cost fabrication of composite micro-channels was developed. Three kinds of composite micro-channels with metallic porous structures were designed. The sintering process was studied and optimized to obtain porous-structured micro-channels with high porosity. The flow resistance and heat transfer performance in the composite micro-channels were investigated. The composite micro-channels show acceptable flow resistance, significant enhancement of heat transfer and dramatic improvement of flow boiling stability, which indicates a promising prospect for the application in forced convective heat transfer.

Structure characteristic and its evolution of Cu-W films prepared by dual-target magnetron sputtering deposition

Immiscible Cu-W alloy thin films were prepared using dual-target magnetron sputtering deposition process. The structure evolution of Cu-W thin films during preparation was investigated by X-ray diffraction, transmission electron microscopy and high resolution transmission electron microscopy. In the initial stage of dual-target magnetron sputtering deposition process, an amorphous phase formed; then it crystallized and the analogy spinodal structure formed due to the bombardment of the sputtered particles during sputtering deposition process, the surface structure of the film without the bombardment of the sputtered particles was the amorphous one, the distribution of the crystalline and amorphous phase showed layer structure. The solid solubility with the analogy spinodal structure was calculated using the Vegard law. For Cu-13.7%W （mole fraction） film, its structure was composed of Cu-ll%W solution, Cu-37%W solution and pure Cu; for Cu 14.3%W film, it was composed of Cu-15%W solution, Cu-38%W solution, and pure Cu; for Cu-18.1%W film, it was composed of Cu-19%W solution, Cu-36% W solution and pure Cu.

从三嵌段共聚物制备纳米空心纤维的研究

The solid state morphology of the tri block copolymer PS b PCEMA b PtBA, which was synthesized by anionic polymerization with narrow molecular weight distribution, was in lamella structure from TEM micrographs. After being blended with polystyrene with the mass ratio of 1∶0 4, the morphology showed cylinder structure. With PS as continous phase, PCEMA and PtBA phases formed cylinders with PCEMA as outer layer. The nanofibres can be got and dispersed in good solvents of PS when the PCEMA phase was crosslinked. The t butyl group in PtBA phase can be cleavaged by reacting with TMSI, and nanofibres changed to nanotubes finally. It has the great potential applications, such as in the preparation of nanowires, template polymerization, nano reactor etc ..

Interface design and processes of self-organization in nanosystems

The role of structural design of nanosystems, i.e. systems with high density of surfaces, boundaries and interfaces greatly increases as material science rapidly develops in the direction of molecular and atomic assembly technology of materials and constructions. The processes occurring in interface layers determine the unique properties of nanosystems. The evolution of a substance in a boundary layer tends to a stationary state corresponding to external conditions. For micro(nano)-systems interfaces corresponding to a symmetry dictated energy extremum can be selected as states -attractors. To optimize structural design, forecasting and achievement of desirable characteristics, the processes of internal structural self-organization of a system should be in resonance with processes of controlling external influences (synergy resonance principle). This approach, together with earlier developed crystallochemical methods of searching for symmetry preferred interfaces of heteroepitaxy, allows one to carry out modeling generation and experimental selection of nanosystems with desirable properties and purposeful nanodesigning to create new materials, structures and devices. In view these tasks the discussion concentrates on: (1) Processes of special boundary texture formation in order to obtain high stable magnetic properties of permanent magnets on the basis of Sm-Co powders; (2) Processes of structural self-organization and boundary design upon Bi, Bi-Sb nanofilm formation with a big length of electron mean free path; (3) Creation of coherent solid-state heterojunctions of superionic conductor- an electronic conductor in order to conserve fast ionic transport and low activation energy of ion-movement in the crystal layer interface. Formation of such heterojunctions is of the key role in the creation of new types of devices with high frequency - capacitance characteristics and a necessary element for the future information technologies, namely, wireless networks of autonomous microsensors and microrobots.

Analysis of Flow Structure and Calculation of Drag Coefficient for Concurrent-up Gas-Solid Flow

This study investigates the heterogeneous structure and its influence on drag coefficient for concurrent-up gas-solid flow. The energy-minimization multi-scale (EMMS) model is modified to simulate the variation of structure parameters with solids concentration, showing the tendency for particles to aggregate to form clusters and for fluid to pass around clusters. The global drag coefficient is resolved into that for the dense phase, for the dilute phase and for the so-called inter-phase, all of which can be obtained from their respective phase-specific structure parameters. The computational results show that the drag coefficients of the different phases are quite different, and the global drag coefficient calculated from the EMMS approach is much lower than that from the correlation of Wen and Yu. The simulation results demonstrate that the EMMS approach can well describe the heterogeneous flow structure, and is very promising for incorporation into the two-fluid model or the discrete particle model as the closure law for drag coefficient.

Evolution of globular microstructures during processing of aluminium slurries

Slurry processing experiments were performed with AlSi7Mg0.6 to identify the globularization mechanisms.The melt sample water quenched slightly above the liquidus point is predominantly dendritic while that cooled into the semi-solid temperature range internally via stirring the melt with a rotating cylindrical block of the alloy itself becomes fully globular.The globules are much smaller when internal cooling and stirring are employed longer to achieve higher solid fractions before casting.Coarse dendrite fragments of various sizes are revealed,in the case of stirring after an initial fraction of solid is first formed without the benefit of additional internal cooling.

Phase Transition and Phonon Spectrum of Zinc-Blende Structure ZnX (X=S, Se,Te)

Calculations have been performed to investigate the pressure-induced solid-solid phase transitions and the mechanical stability for three zinc-blende II-VI semiconductor compounds： ZnS, ZnSe, ZnTe by ab initio plane-wave pseudopotential density functional theory （DFT）. Using the generalized gradient approximation （GGA） for exchange and correlation in the scheme of Perdew-Wang 1991 （P Wgl ）, the ground state properties and equation of state are obtained, which are well consistent with the experimental data available and other calculations. On the basis of the forth-order Birch-Murnaghan equation of states, the transition pressures Pt are determined through the analysis of enthalpy variation with pressure. A linear-response approach is used to calculate the frequencies of the phonon dispersion. Finally, by the calculations of phonon frequencies, some thermodynamic properties such as the vibrational contribution to the Helmholtz free energy （F）, enthedpy （H）, entropy （S）, and the heat capacity （Cv ） are also successfully obtained.

Synthesis and Structure of Ag_3PSe_4

The title compound Ag3PSe4 was synthesized by the reaction of Ag powder, P2Se5 and Se in a molar ratio of 1:1:1 at 500 C and structurally characterized by X-ray crystallography. The crystal belongs to orthorhombic, space group Pmn21 with cell parameters: a = 7.689(4), b = 6.660(3), c = 6.379(4) , V = 326.7(3) 3, Z = 2, Dc = 6.816 g/cm3, Mr = 670.42, F(000) = 584, m = 31.302 mm-1, R = 0.0606, wR = 0.1289 and S = 1.012. The 3-D structure can be regarded as constructed from the stacking of puckered AgPSe honeycomb-like sheets along the c direction, in which the Ag, P and Se atoms are bonded to each other to form a chair-like six-membered ring, and the rings then build the sheets by sharing edges.

Synthesis and Re-refinement of Cu_3PSe_4

The title compound Cu3PSe4 was synthesized by the reaction of CuCl, P2Se5 and Se in a molar ratio of 1:1:1 at 500 C and structurally characterized by X-ray crystallography. The crystal belongs to orthorhombic, space group Pmn21 with cell parameters: a = 7.685(2), b = 6.656(1), c = 6.377(1) , V = 326.2(1) 3, Z = 2, Dc = 5.472 g/cm3, Mr = 537.43, F(000) = 476, m = 32.12 mm-1, R = 0.0642, wR = 0.1481 and S = 1.037. The 3-D structure can be regarded as constructed from the alternately stacking of [Cu(2)Se4] tetrahedral layers and Cu(1)PSe tetrahedral layers along the b direction, in which the Cu(2)Se layer is comprised of corner-sharing [Cu(2)Se4] tetrahedra along the a and c directions, and the Cu(1)PSe layer is consisted of alternately corner-sharing [Cu(1)Se4] tetrahedra and [PSe4] tetrahedra along the a and c directions.

Effects of semi-solid isothermal process parameters on microstructure of Mg-Gd alloy

The effects of semi-solid isothermal process parameters on the microstructure evolution of Mg-Gd rare earth alloy produced by strain-induced melt activation(SIMA)were investigated.The formation mechanism of the particles in the process of the isothermal treatment was also discussed.The results show that the microstructure of the as-cast alloy consists ofα-Mg solid solution, Mg5RE and Mg24RE5(Gd,Y,Nd)phase.After being extruded with an extrusion ratio of 14:1 at 380℃,the microstructure of Mg-Gd alloy changes from developed dendrites to near-equiaxed grains.The liquid volume fraction of the semisolid slurry gradually increases with elevating isothermal temperature or prolonging isothermal time during the partial remelting.To obtain an ideal semisolid slurry,the optimal process parameters for the Mg-Gd alloy should be 630℃for isothermal temperature and 30 min for the corresponding time,respectively,where the volume fraction of the liquid phase is 52%.

Changes in Coupled Vibration Frequencies and Modes of Wall-Cavity Systems Induced by Stiffness Variation in the Structure

Problems of fluid structure interactions are governed by a set of fundamental parameters. This work aims at showing through simple examples the changes in natural vibration frequencies and mode shapes for wall-cavity systems when the structural rigidity is modified. Numerical results are constructed using ANSYS software with triangular finite elements for both the fluid （2D acoustic elements） and the solid （plane stress） domains. These former results are compared to proposed analytical expressions, showing an alternative benchmark tool for the analyst. Very rigid wall structures imply in frequencies and mode shapes almost identical to those achieved for an acoustic cavity with Neumann boundary condition at the interface. In this case, the wall behaves as rigid and fluid-structure system mode shapes are similar to those achieved for the uncoupled reservoir case.

Synthesis and electrochemical performance of Li_2Mg_(0.15)Mn_(0.4)Co_(0.45)SiO_4/C cathode material for lithium ion batteries

The synthesis, structure and performance of Li2Mg0.15Mn0.4Co0.45SiO4/C cathode material were studied. The Li2Mg0.15Mn0.4Co0.45SiO4/C solid solution with orthorhombic unit cell （space group Pmn21） was synthesized successfully by combination of wet process and solid-state reaction at high temperature, and its electrochemical performance was investigated primarily. Li2Mg0.15Mn0.4Co0.45SiO4/C composite materials deliver a charge capacity of 302 mA-h/g and a discharge capacity of 171 mA.h/g in the first cycle. The discharge capacity is stabilized at about 100 mA-h/g after 10 cycles at a current density of 10 mA/g in the voltage of 1.5-4.8 V vs Li/Li^＋. The results show that Mg-substitution for the Co ions in Li2Mn0.4Co0.6SiO4 improves the stabilization of initial structure and the electrochemical nerformance.

Phase Transitions and Dielectric Properties of Lead-Free Bi0.5K0.5TiO3-BaTiO3 Piezoelectric Ceramics

Abstract： Lead-free piezoelectric ceramics of （1 - x） Bi0.5K0.5TiO3-BaTiO3 （BKT-BT） were fabricated by the solid state reaction method with normal sintering. The influence of BT addition on the crystal structure, phase transition and dielectric properties was investigated. The crystal structure and ferroelectric phase transition were studied by XRD （X-ray diffraction） and dielectric measurements. The complete solid solution of BKT-BT was observed for all compositions. In XRD results, all compositions showed a single phase perovskite structure with tetragonal symmetry at room temperature. With increasing BT content, the separation between diffraction peaks corresponded to increasing tetragonality. The phase transition temperature of ferroelectric tetragonal-paraelectric cubic （Tc） decreased with increasing BT content. As the amount of BT concentration increased, the ceramic became denser, and almost no porosity was finally obtained.

铸造锌铝合金稀土变质机理的电子理论研究

根据分子动力学理论建立了液态锌铝合金ZA2 7的模型 ,结合计算机编程构造出了ZA2 7合金α相与液相共存时的原子结构模型 ,利用递归方法计算了稀土固溶于晶粒内和富集于结晶前沿时的电子结构 .由此得出 :稀土处于相界区比在晶内更稳定 ,从而解释了稀土在α相内溶解度很小 ,结晶时富集于结晶前沿液体中的事实 ;稀土处于液态和晶态的结构能差相对于铝较大解释了稀土在相界前的富集使α晶枝产生熔断、游离、增殖的观点 .原子间的键级积分计算也表明 ,稀土处于结晶前沿液体中与铝相比不容易结晶到晶体表面 ,起到阻碍晶粒长大 ,细化晶粒的作用 。

Process structuring of polymers by solid phase orientation processing

Solid phase orientation of polymers is one of the most successful routes to enhancement of polymer properties.It unlocks the potential of molecular orientation for the achievement of a range of enhanced physical properties.We provide here an overview of techniques developed in our laboratories for structuring polymers by solid phase orientation processing routes,with a particular focus on die drawing,which have allowed control of significant enhancements of a single property or combinations of properties,including Young's modulus,strength,and density.These have led to notable commercial exploitations,and examples of load bearing low density materials and shape memory materials are discussed.