First principles based predictions of the toughness of a metal/oxide interface

We describe a first-principles-based strategy to predict the macroscopic toughness of a gamma-Ni(Al)/alpha-Al2O3 interface. Density functional theory calculations are used to ascertain energy changes upon displacing the two materials adjacent to the interface, with relaxation conducted over all atoms located within adjoining rows. Traction/displacernent curves are obtained from derivatives of the energy. Calculations are performed in mode I (opening), mode II (shear) and at a phase angle of 45 degrees. The shear calculations are conducted for displacements along < 110 > and < 112 > of the Ni lattice. A generalized interface potential function is used to characterize the results. Initial fitting to both the shear and normal stress results is required to calibrate the unknowns. Thereafter, consistency is established by using the potential to predict other traction quantities. The potential is incorporated as a traction/displacement function within a cohesive zone model and used to predict the steady-state toughness of the interface. For this purpose, the plasticity of the Ni alloy must be known, including the plasticity length scale. Measurements obtained for a gamma-Ni superalloy are used and the toughness predicted over the full range of mode mixity. Additional results for a range of alloys are used to demonstrate the influences of yield strength and length scale.

Preparation of Microporous Membranes by Swift Heavy Ion Irradiation and Impedance Characterization

Polypropylene (PP) microporous membranes were successfully prepared by swift heavy ion irradiation and track-etching. Polypropylene foils were irradiated with Au-197 ions of kinetic energy 11.4 MeV.u(-1) (total energy of 2245.8 MeV) and fluence 1x10(8) ions.cm(-2) at normal incidence. The damaged regions produced by the gold ions along the trajectories were etched in H2SO4 and K2Cr2O7 solutions leading to the formation of cylindrical pores in the membranes. The pore diameters of the PP microporous membranes increased from 380 to 1610 nm as the etching time increased from 5 to 30 min. The surface and cross-section morphologies of the porous membranes were characterized by scanning electron microscopy (SEM). The micropores in the membranes were found to be cylindrical in shape, homogeneous in distribution, and equal in size. Some mathematical relations of the porosity of the PP microporous membranes were established by analytic derivation. The microporous membranes were used in lithium-ion batteries to measure their properties as separators. The electrical conductivity of the porous membrane immersed in liquid electrolyte was found to be comparable to that of commercial separators by electrochemical impedance spectroscopy (EIS). The results showed that the porosity and electrical conductivity were dependent on the ion fluence and etching time. By adjusting these two factors, microporous membranes with good porosity and electrical conductivity were made that met the requirements for commercial use.

eta production off the proton in a Regge-plus-chiral quark approach

A chiral constituent quark model approach, embodying s- and u-channel exchanges, complemented with a Reggeized treatment for the t channel is presented. A model is obtained allowing data for pi(-)p ->eta n and gamma p ->eta p to be described satisfactorily. For the latter reaction, recently released data by the CLAS and CBELSA/TAPS Collaborations in the system total energy range 1.6 less than or similar to W less than or similar to 2.8 GeV are well reproduced by the inclusion of Reggeized trajectories instead of simple. and. poles. The contribution from "missing" resonances, with masses below 2 GeV, is found to be negligible in the considered processes.

Quench Protection Design and Simulation of a 7 Tesla Superconducting Magnet

A 7 Tesla superconducting magnet with a clear warm bore of 156 mm in diameter has been developed for Lanzhou Penning Trap at the Institute of Modern Physics for high precision mass measurement. The magnet is comprised of 9 solenoid coils and operates in persistent mode with a total energy of 2.3 MJ. Due to the considerable amount of energy stored during persistent mode operation, the quench protection system is very important when designing and operating the magnet. A passive protection system based on a subdivided scheme is adopted to protect the superconducting magnet from damage caused by quenching. Cold diodes and resistors are put across the subdivision to reduce both the voltage and temperature hot spots. Computational simulations have been carried in Opera-quench. The designed quench protection circuit and the finite element method model for quench simulations are described; the time changing of temperature, voltage and current decay during the quench process is also analysed.

Morphology and structure of poly(di-n-butylsilane) single crystals prepared by controlling kinetic process of solvent evaporation

The silicon backbone conformation in poly(di-n-butylsilane) (PDBS) has been shown to be a 7/3 helix at ambient conditions, which is in marked contrast to the near-planar conformation of its homologous polymers with side chain lengths of one to three or six to eight carbon atoms. In this work, both the 7/3 helical and near-planar chain conformations are achieved by controlling the solvent evaporation rate around room temperature. The chain conformation and crystal structure obtained in this method have been correlated to the crystal morphology by wide-angle X-ray diffraction, transmission electron microscopy, electron diffraction, optical microscopy, atomic force microscopy, and UV absorption spectrum. The lath-shaped single crystals obtained at 12 degreesC correspond to an orthorhombic form with near-planar chain conformation whereas the lozenge-shaped single crystals obtained at 30 degreesC (in coexistence with the lath-shaped crystals) are orthohexagonal with a 7/3 helix.

Response of cyanobacterial carbon concentrating system to light intensity: a simulated analysis

Cyanobacteria possess a delicate system known as the carbon concentrating mechanism (CCM), which can efficiently elevate the intracellular inorganic carbon (Ci) concentration via active transportation. The system requires energy supplied by photosystems; therefore, the activity of the Ci transporter is closely related to light intensity. However, the relationship between CCM and light intensity has rarely been evaluated. Here, we present an improved quantitative model of CCM in which light is incorporated, and developed a CCM model that modified after Fridlyand et al. in 1996. Some equations used in this model were inducted to describe the relationship between transport capacity and light intensity, by which the response of the CCM to light change is simulated. Our results indicate that the efficiency of the carbon concentrating system is sensitive to light intensity. When the external Ci concentration was low, CO2 uptake dominated the total Ci uptake with increasing light intensity, while under high external Ci concentrations HCO3- uptake primarily contributed to the total Ci uptake. Variations in the ratio of energy allocated between the transport systems could markedly affect the operation of CCM. Indeed, our simulations suggest that various combinations of Ci fluxes can provide a possible approach to detect the way by which the cell distributes energy produced by the photosystems to the two active Ci transport processes. The proportion of the energy consumed on CCM to the total energy expenditure for the fixation of one CO2 molecule was determined at 18%-40%.

环渤海花岗岩体地下油库建设的工程地质力学研究

As a kind of strategic resource，petroleum play an very important role in current social stability, economic development and state safety. Since 1993 China has turned from a net oil exporter into a net oil importer, the figure of imported oil increased from then on. In 2004 China's total energy consumption exceeded Japan’s, and ranked in the second place, just inferior to America. Today China is the world’s third-largest importing nation, accounting for 6% of world imports and 8% of world consumption. Comparing with other strategic petroleum reserve schemes, underground oil storage possess many advantages, such as security, economy, less pollution, save land, suited for strategic reserve and so on, so it is the most ideal form for strategic petroleum reserve. In the background of China Strategic Petroleum Reserve Program started just now, this paper choose Circum-Bo sea region as a study area, and do some system study on the underground oil storage caverns constructed in inter-large granite rock masses in Circum-Bo sea region. On the foundation of a great amount of information come from both home and abroad, firstly this paper analysed the principle, economy, cavern shape, profile dimension, and gain some cognizances and logos, as follows: ①Hard rock mass such as granite is the major rock, in which underground oil storage are constructed; ②Unlined underground oil storage caverns had been wide spread used as a sort of oil storage form abroad, there already exist a suit of skilled experience and technologies to prevent oil product from leaking; ③Compared with surface tanks, underground oil storage cavern possess predominance in economy clearly. In general, it will be more economical when the storage capacity exceed 50000m3. The quality of rock mass is the most important factor for underground storage cost, however such as hydrogeology, storage capacity, the number of storage galleries, the length, storage product, mechanical equipments, geographic location also influent the cost. In designed depth of the underground storage, the rock mass of Jinzhou mainly belong to class Ⅱ, but parts with dykes, clayization alteration, and dense joints are Ⅲ, Ⅳ; ④Now, there are few underground oil storages span more than 25m in both abroad and home. The examples of some ancient underground works and modern underground excavation with wide span surely give us many precious elicitations to construct more great unlined storage caverns, when the rock mass quality is good, cavern shape and construction method also are proper, it is quite possible to construct underground oil storage cavern with span more than 30m . The main axis orientation of Jinzhou underground oil storage cavern is NW direction, the cavern's elevation locate between -53msl and -76msl. The storage's total volume is about 3×106m3, composed of 8 parallel galleries with 950m length, the pillars between them are 45m, and every two of galleries form one unit, which can deposit 75×104m3 for each unit. The product will be stored are Saudi light and Saudi medium crude oil, the main cavern's section is 411.5m2, with 23m height and 19m width. According to the principle and technique of engineering geomechanics, this study supply a sort of system scientific thinking and method for sitting location of underground oil storage in granite region: ① On the foundation of the earth crust stability sub-zone appraise of Circum-Bo sea region, farther research concerning granite distribution, genesis, geological period and fault structure are conducted in stable areas, generally, this paper select Liaoxi, east shore of Liaotung peninsula and Jiaotung peninsula as target areas for underground oil storage regions, where Mesozoic granite is magnitude; ②After roundly comparison in facts of geologic structure, engineering geology, hydrogeology, topography, transportation and so on of three granite distributed areas, at last, selecting Jingzhou granite zone in Liaoxi out as an ideal construction area; ③ Detailed investigation is conducted in the southeast of Baimashi in Jingzhou development district, the final field. Ultrasonic Borehole Television, as a major way to collect original information of borehole rock mass were used, which is very effective to appraise the quality of deep rock mass; ④ According to the field data of tectonic stress, rock mass quality, the spatial distribution of fracture water, some optimum designs in cross section, axial direction and cavern span have been designed for the underground oil storage cavern layout in Jinzhou. To understand the characteristics of swelling alteration rock in Jinzhou granite mass, collected abundant swelling alteration rock engineering examples in granite, which study them in detail, concluded the swelling alteration rock distribute nearly everywhere in China, intruded medium-basic dykes alteration, along discontinuities and mineral hydrothermal alteration with genesis of granite are three main forms clayization alteration rock in granite rock mass. In Jinzhou field, from macro to micro studied the swelling rock which induced by mid-basic dyke intrusion, with weak swelling. In conclusion, this paper conclude the distribution rule and features of expansion alteration rock in filed, and advise some technical suggestions for excavation at swelling alteration rock part. The main features of this paper: ①In the process of site selection, investigation and design, a suit of technique and method of engineering geomechanics metasynthesis were formed, which is significative to guide the large scale underground oil storage cavern sitting location, investigation and design in granite rock mass; ②The detailed discussion on the engineering geology problems in granite mass, such as weathering crust, faults, dykes and clayization alteration rock, are useful for other projects in aspects of site selection, engineering geology evaluation and stability estimation; ③The summary and integration of the genesis, type, countermeasure relate to swelling alteration rock, also is likely to be used for other underground oil storage caverns constructed in swelling alteration granite. In conclusion, this study is meaningful for guiding the large scale underground oil storage for site selection, investigation and design in granite rock mass.

A lattice dynamical treatment for the total potential energy of single-walled carbon nanotubes and its applications: relaxed equilibrium structure, elastic properties, and vibrational modes of ultra-narrow tubes

In this paper, we propose a lattice dynamic treatment for the total potential energy of single-walled carbon nanotubes (SWCNTs) which is, apart from a parameter for the nonlinear effects, extracted from the vibrational energy of the planar graphene sheet. The energetics, elasticity and lattice dynamics are treated in terms of the same set of force constants, independently of the tube structures. Based upon this proposal, we have investigated systematically the relaxed lattice configuration for narrow SWCNTs, the strain energy, the Young's modulus and Poisson ratio, and the lattice vibrational properties with respect to the relaxed equilibrium tubule structure. Our calculated results for various physical quantities are nicely in consistency with existing experimental measurements. In particular, we verified that the relaxation effect makes the bond length longer and the frequencies of various optical vibrational modes softer. Our calculation provides evidence that the Young's modulus of an armchair tube exceeds that of the planar graphene sheet, and that the large diameter limits of the Young's modulus and Poisson ratio are in agreement with the experimental values of graphite; the calculated radial breathing modes for ultra-narrow tubes with diameters ranging between 2 and 5 angstrom coincide with the experimental results and the existing ab initio calculations with satisfaction. For narrow tubes with a diameter of 20 angstrom, the calculated frequencies of optical modes in the tubule's tangential plane, as well as those of radial breathing modes, are also in good agreement with the experimental measurements. In addition, our calculation shows that various physical quantities of relaxed SWCNTs can actually be expanded in terms of the chiral angle defined for the corresponding ideal SWCNTs.

Giant Zeeman splitting in manganese-doped ZnSe quantum spheres: Eight-band effective-mass calculations

We deduce the eight-band effective-mass Hamiltonian model for a manganese-doped ZnSe quantum sphere in the presence of the magnetic field, including the interaction between the conduction and valence bands, the spin-orbit coupling within the valence bands, the intrinsic spin Zeeman splitting, and the sp-d exchange interaction between the carriers and magnetic ion in the mean-field approximation. The size dependence of the electron and hole energy levels as well as the giant Zeeman splitting energies are studied theoretically. We find that the hole giant Zeeman splitting energies decrease with the increasing radius, smaller than that in the bulk material, and are different for different J(z) states, which are caused by the quantum confinement effect. Because the quantum sphere restrains the excited Landau states and exciton states, in the experiments we can observe directly the Zeeman splitting of basic states. At low magnetic field, the total Zeeman splitting energy increases linearly with the increasing magnetic field and saturates at modest field which is in agreement with recent experimental results. Comparing to the undoped case, the Zeeman splitting energy is 445 times larger which provides us with wide freedom to tailor the electronic structure of DMS nanocrystals for technological applications.

ENERGY-LEVEL CALCULATIONS OF THE RECONSTRUCTED 90-DEGREES PARTIAL DISLOCATION IN SILICON

An LCAO scheme taking into account 10 atomic orbitals (s-, p-, and d-type) applied to a supercell containing 256 atoms is used to calculate the bound states of the reconstructed 90-degrees partial dislocation in Si. The results differ significantly from our earlier calculations on the unreconstructed 90-degrees partial using the same method. We find two bands separate from each other in the entire Brillouin zone and the upper band penetrates deep into the indirect band gap which is in contradiction with the general opinion that core reconstruction clears the band gap of dislocation states.

Measurement of total reaction cross section for neutron-rich nucleus Li-11 on Si-28 target at medium energy

The neutron-rich nucleus Li-11 is separated by the radioactive ion beam line RIBLL at HIRFL from the breakup of 50MeV/u C-13 on Be target. The total reaction cross sections for Li-11 at energies range from 25 to 45MeV/u on Si target have been measured by using the transmission method. The experimental data at high and low energies can be fitted well by Glauber model using two Gauss density distribution. The matter radius of Li-11 was also deduced.

A new model for the energy release rate of fibre/matrix interfacial fracture

On the basis of the well-known shear-lag analysis of fibre/matrix interface stresses and the assumption of identical axial strains in the fibre and matrix, a new model for predicting the energy release rate of interfacial fracture of the fibre pull-out test model is attempted. The expressions for stresses in the fibre, matrix and interface are derived. The formula for interfacial debonding energy release rate is given. Numerical calculations are conducted and the results obtained are compared with those of the existing models.

Influences of Hydration Force and Elastic Strain Energy on the Stability of Solid Film in a Very Thin Solid-on-Liquid Structure

Since hydration forces become very strong at short range and are particularly important for determining the magnitude of the adhesion between two surfaces or interaction energy, the influences of the hydration force and elastic strain energy due to hydration-induced layering of liquid molecules close to a solid film surface on the stability of a solid film in a solid-on-liquid (SOL) nanostructure are studied in this paper. The liquid of this thin SOL structure is a kind of water solution. Since the surface forces play an important role in the structure, the total free energy change of SOL structures consists of the changes in the bulk elastic energy within the solid film, the surface energy at the solid-liquid interface and the solid-air interface, and highly nonlinear volumetric component associated with interfacial forces. The critical wavelength of one-dimensional undulation, the critical thickness of the solid film, and the critical thickness of the liquid layer are studied, and the stability regions of the solid film have been determined. Emphasis is placed on calculation of critical values, which are the basis of analyzing the stability of the very thin solid film.

Characteristics Of Energy Dissipation In Hyperconcentrated Flows

An equilibrium equation for the turbulence energy in sediment-laden flows was derived on the basis of solid-liquid two-phase flow theory. The equation was simplified for two-dimensional, uniform, steady and fully developed turbulent hyperconcentrated flows. An energy efficiency coefficient of suspended-load motion was obtained from the turbulence energy equation, which is defined as the ratio of the sediment suspension energy to the turbulence energy of the sediment-laden flows. Laboratory experiments were conducted to investigate the characteristics of energy dissipation in hyperconcentrated flows. A total of 115 experimental runs were carried out, comprising 70 runs with natural sediments and 45 runs with cinder powder. Effects of sediment concentration on sediment suspension energy and flow resistance were analyzed and the relation between the energy efficiency coefficient of suspended-load motion and sediment concentration was established on the basis of experimental data. Furthermore, the characteristics of energy dissipation in hyperconcentrated flows were identified and described. It was found that the high sediment concentration does not increase the energy dissipation; on the contrary, it decreases flow resistance.