Self-consistent assessment of Li^(+) ion cathodes:Theory vs.experiments

Transition metal oxide cathodes such as layered Li Co O_(2),spinel Li Mn_(2)O_(4) and olivine Li Fe PO4 have been commercialized for several decades and widely used in the rechargeable Li-ion batteries(LIBs).While great theoretical efforts have been made using the density functional theory(DFT)method,leading to insightful understanding covering materials stability and functional properties,the lack of consistency in choices of functionals and/or convergence criteria makes it somewhat difficult to compare results.It is therefore highly useful to assess these established systems towards self-consistency,thus offering a reliable working basis for theoretical formulation of novel cathodes.Here in this work,we have carried out systematic DFT calculations on the basis of recently established framework covering both thermodynamic stability,functional properties and associated mechanisms.Efforts have been made in selfconsistent selection of exchange-correlation(XC)functionals in terms of dependable accuracy with affordable computational cost,which is essential for high-throughput first-principles calculations.The outcome of the current work on three established cathode systems is in very good agreement with experimental data,and the methodology is to provide a solid basis for designing novel cathode materials without using costing non-local exchange-correlation functionals for structure-energy calculations.

CONSISTENCY BETWEEN INDEPENDENCE THEOREMS AND GENERALIZED SELF-CONSISTENT METHOD

Recently Zheng & Hwang established a series of independence the-orems concerning with planar effective elastic properties. It is manifested that theestimation of the effective elastic properties of microcracked solids through the gener-alized self-consistent method (GSCM) contradicts with these independence theorems.In this paper it is shown that such contradiction is actually caused by the approximatealgorithm adopted, while the exact solution of GSCM is consistent with these rig-orously established independence theorems. Since only an approximate algorithm inGCSM is available in dealing with problems involving non-circulax inclusions or holes,an intrinsic GSCM is proposed, which can be performed based on an approximatealgorithm and the corresponding estimations are consistent with the independencetheorems.

A Self-Consistent Model on Cylindrical Monopole Plasma Antenna Excited by Surface Wave Based on the Maxwell-Boltzmann Equation

The paper analyzes the motion of electron in plasma antenna and the distribution of electromagnetic field power around the plasma antenna, and proposes a self-consistent model according to the structure of cylindrical monopole plasma antenna excited by surface wave;calculation of the model is based on Maxwell-Boltzmann equation and gas molecular dynamics theory. The calculation results show that this method can reflect the relationships between the external excitation power, gas pressure, discharge current and the characteristic of plasma. It is an accurate method to predicate and calculate the parameters of plasma antenna.

Self-consistent Sources and Conservation Laws for Sup er-Geng Equation Hierarchy

Based on the matrix Lie super algebra and supertrace identity, the integrable super-Geng hierarchy with self-consistent is established. Furthermore, we establish the infinitely many conservation laws for the integrable super-Geng hierarchy. The methods derived by us can be generalized to other nonlinear equation hierarchies.

Exact Solutions of Non-isospectral sine-Gordon Equation with Self-consistent Sources

The non-isospectral sine-Gordon equation with self-consistent sources is derived.Its solutions are obtainedby means of Hirota method and Wronskian technique,respectively.Non-isospectral dynamics including one-solitoncharacteristics,two-soliton scattering,and ghost solitons,are investigated.

A Self-consistent Calculation and an Anisotropic Wavelength Cut off Energy of Spin-wave Spectrumin Magnetic Tunnel Junctions

Temperature dependence of tunnel magnetoresistance (TMR) ratio. resistance, and coercivity from 4.2 K to room temperature (RT), applied dc bias voltage dependence of the TMR ratio and resistances at 4.2 K and RT. tunnel current I and dynamic conductance dI/dV as functions of the dc bias voltage at 4.2 K, and inelastic electron tunneling (IET) spectroscopy, d2I/dV2 versus V, at 4.2 K for a tunnel junction of Ta(5 nm)/Ni79 Fe21 (25 nm)/lr22 Mn78(12 nm)/Co75 Fe25(4 nm)/ Al(0.8 um)-oxide/Co75Fe25(4 nm)/Ni79Fe21(25 nm)/Ta(5 um ) were systematically investigated High TMR ratio of 59.2% at 4.2 K and 41.3% at RT were observed for this junction after annealing at 275’C for an hour. The temperature dependence of TMR ratio and resistances from 4.2 to 300 K at 1.0 mV bias and the dc bias voltage dependence of TMR ratio at 4.2 K from 0 to 80 mV can be evaluated by a comparison of self-consistent calculations with the experimental data based on the magnon-assisted inelastic excitation model and theory. An anisotropic wavelength cutoff energy of spin-wave spectrum in magnetic tunnel junctions (MTJs) was suggested, which is necessary for self-consistent calculations, based on a series of IET spectra observed in the MTJs.

Self-Consistent Sources and Conservation Laws for Super Tu Equation Hierarchy

Based upon the basis of Lie super algebra B(0,1), the super Tu equation hierarchy with self-con- sistent sources was presented. Furthermore, the infinite conservation laws of above hierarchy were given.

Novel and Self-Consistency Analysis of the QCD Running Coupling α_(s)(Q) in Both the Perturbative and Nonperturbative Domains

The quantum chromodynamics(QCD) coupling αs is the most important parameter for achieving precise QCD predictions. By using the well measured effective coupling α_(s)^(g)1)(Q) defined from the Bjorken sum rules as a basis, we suggest a novel self-consistency way to fix the αs at all scales: The QCD light-front holographic model is adopted for its infrared behavior, and the fixed-order p QCD prediction under the principle of maximum conformality(PMC) is used for its high-energy behavior. Using the PMC scheme-and-scale independent perturbative series,and by transforming it into the one under the physical V scheme, we observe that a precise αs running behavior in both the perturbative and nonperturbative domains with a smooth transition from small to large scales can be achieved.

Study on the Deformation Behavior of Mg-Gd-Y-Zn-Mn Wrought Magnesium Alloys by Visco-plastic Self-consistent Modeling

The plastic deformation behavior of new Mg-Gd-Y-Zn-Mn magnesium alloys gains great necessity to clarify and understand the mechanism deeply. In the present work,the tensile mechanical property test and visco-plastic self-consistent (VPSC) model are used to investigate the activities of deformation modes of VW84M and VW94M magnesium alloys during the tensile deformation. The results show that the mechanical properties of the above extruded alloys are similar but VW94M has higher strength than VW84M after the same aging process. Compared with the extruded alloys,the as-aged alloys have significantly higher activation of pyramidal slip at the later stage of plastic deformation. In addition,the as-aged VW94M alloy with higher strength has the largest activity of pyramidal slip. In summary,the addition of Gd increases the critical resolved shear stress (CRSS)in each slip system of VW94M,while the increase in the strength and the decrease in the elongation of as-aged alloys are associated with the significant activation of pyramidal slip.

A GENERALIZED SELF-CONSISTENT MORI-TANAKA MODEL FOR PREDICTING THE EFFECTIVE MODULI OF THE COATED INCLUSION BASED COMPOSITE MATERIALS

The weak point of the generalized self-consistent method(GSCM)is that its solution forthe effective shear moduli involves determining the complicated displacement and strain fields in con-stituents.Furthermore,the effective moduli estimated by GSCM cannot be expressed in an explicitform.Instead of following the procedure of GSCM,in this paper a generalized self-consistent Mori-Tanaka method(GSCMTM)is developed by means of Hill’s interface condition and the assumptionthat the strain in the inclusion is uniform.A comparison with the existing theoretical and experimentalresults shows that the present GSCMTM is sufficiently accurate to predict the effective moduli of thecoated inclusion-based composite materials.Moreover,it is interesting to find that the application ofHill’s interface condition in volumetric domain is equivalent to the Mori-Tanaka average field approxi-mation.

Self-consistent Constitutive Modeling of the Creep Damage Behaviour of Nickel-base Directionally Solidified Superalloys with Different Grain Orientations

A self consistent creep damage constitutive model is developed for nickel-base directionally solidified superalloys. Grain degradation and grain boundary voiding are considered. The model parameters are determined from the creep test data of single crystal and directionally solidified superalloy with a special grain orientation. The numerical analysis shows that the model creep damage behaviours of nickel-base directionally solidified superalloys with difFerent grain orientations are in good agreement with the experimental data.

Theoretical study on dynamic effective electroelastic properties of random piezoelectric composites with aligned inhomogeneities

The closed-form solutions of the dynamic problem of heterogeneous piezoelectric materials are formulated by introducing polarizations into a reference medium and using the generalized reciprocity theorem.These solutions can be reduced to the ones of an elastodynamic problem.Based on the effective medium method,these closedform solutions can be used to establish the self-consistent equations about the frequencydependent effective parameters,which can be numerically solved by iteration.Theoretical predictions are compared with the experimental results,and good agreement can be found.Furthermore,the analyses on the effects of microstructure and wavelength on the effective properties,resonance frequencies,and attenuation are also presented,which may provide some guidance for the microstructure design and analysis of piezoelectric composites.

Semiconducting SWCNT Photo Detector for High Speed Switching Through Single Halo Doping

The method opted for accuracy,and no existing studies are based on this method.A design and characteristic survey of a new small band gap semiconducting Single Wall Carbon Nano Tube(SWCNT)Field Effect Transistor as a photodetector is carried out.In the proposed device,better performance is achieved by increasing the diameter and introducing a new single halo(SH)doping in the channel length of the CNTFET device.This paper is a study and analysis of the performance of a Carbon Nano Tube Field Effect Transistor(CNTFET)as a photodetector using the self-consistent Poisson and Green function method.The 2D self-consistent Poisson and Green’s function method for various optical intensities and wavelength simulate this proposed photodetector.The performance study is based on the simulation of drain current,transconductance,sub-threshold swing,cut-off frequency,gain,directivity,and quantum efficiency under dark and illuminated conditions.These quantum simulation results show that cut-off frequency increases while there is an increase in diameter.The proposed SH-CNTFET provides better performance in terms of higher gain and directivity than conventional CNTFET(C-CNTFET).This device will be helpful in optoelectronic integrated circuits(OEIC)receivers due to its superior performance.

Fundamental Physical Constants and Primary Physical Parameters

Every four years the Committee on Data for Science and Technology (CODATA) supplies a self-consistent set of values of the basic constants and conversion factors of physics recommended for international use. In 2013, the World-Universe Model (WUM) proposed a principally different depiction of the World as an alternative to the picture of the Big Bang Model. This article: 1) Gives the short history of Classical Physics before Special Relativity;2) Calculates Fundamental Physical Constants based on experimentally measured Rydberg constant, Electrodynamic constant, Electron Charge-to-Mass Ratio, and Planck constant;3) Discusses Electrodynamic constant and Speed of Light;4) Considers Dimensionless Fundamental Parameters (Dirac Large Number Q and Dimensionless Rydberg Constant α);5) Calculates Newtonian Constant of Gravitation based on the Inter-connectivity of Primary Physical Parameters;6) Makes a detailed analysis of the Self-consistency of Fundamental Physical Constants and Primary Physical Parameters through the prism of WUM. The performed analysis suggests: 1) Discontinuing using the notion “Vacuum” and its characteristics (Speed of Light in Vacuum, Characteristic Impedance of Vacuum, Vacuum Magnetic Permeability, Vacuum Electric Permittivity);2) Accepting the exact numerical values of Electrodynamic constant, Planck constant, Elementary charge, and Dimensionless Rydberg Constant α. WUM recommends the predicted value of Newtonian Constant of Gravitation in 2018 to be considered in CODATA Recommend Values of the Fundamental Physical Constants 2022.

双弹簧振子横振动的自洽场解法

本文用自洽场方法处理了一类特殊的非线性运动——对称双弹簧振子的横振动,发现在微振动条件下,该振子的运动具有周期性,但是其运动周期与振幅成反比。

A UNIFIED ENERGY APPROACH TO A CLASS OF MICROMECHANICS MODELS FOR COMPOSITE MATERIALS

Several micromechanics models for the determination of compositemoduli are investigated in this paper,including the dilute solution,self-consistentmethod,generalized self-consistent method,and Mori-Tanaka’s method.These mi-cromechanical models have been developed by following quite different approachesand physical interpretations.It is shown that all the micromechanics models share acommon ground,the generalized Budiansky’s energy-equivalence framework.The dif-ference among the various models is shown to be the way in which the average strainof the inclusion phase is evaluated.As a bonus of this theoretical development,theasymmetry suffered in Mori-Tanaka’s method can be circumvented and the applica-bility of the generalized self-consistent method can be extended to materials contain-ing microcracks,multiphase inclusions,non-spherical inclusions,or non-cylindricalinclusions.The relevance to the differential method,double-inclusion model,andHashin-Shtrikman bounds is also discussed.The application of these micromechanicsmodels to particulate-reinforced composites and microcracked solids is reviewed andsome new results are presented.

Study of the Simultaneous Physical Retrieval Method for Meteorological Parameters over the Continental Plateau of China

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Effect of axial preloading on mechanical behavior during the free-end torsion of an extruded AZ31 magnesium alloy

Large plastic deformation commonly occurs during the practical forming process in industries.Compared with uniaxial tension/compression,torsion is a more effective approach to investigate mechanical behavior under large deformation.The response of the large strain torsion of magnesium alloy is sensitive to the initial texture and twinning.Therefore,an extruded AZ31 alloy was pre-stressed in tension and compression to introduce dislocations and twins in the current work.Subsequently,torsion tests were conducted to clarify the effects of twinning and dislocation on subsequent deformation responses.The corresponding microstructure and deformation mechanisms were explored on the basis of viscoplastic self-consistent(VPSC)modeling.The experimental observations on stress-strain responses and pole figures were captured by simulation work.It was found that twins make less contribution to plastic deformation,which results in small change in texture direction under pure torsion and torsion after pretension.The activity of the slip/twin system and the mechanical properties are affected by different initial textures and active conditions of the system.Moreover,the stress state during combined tension-torsion loading benefits the reduction of texture intensity.

SELF ASSEMBLY OF ABC TRIBLOCK COPOLYMER THIN FILMS ON A BRUSH-COATED SUBSTRATE

Self assemblies of ABC triblock copolymer thin films on a densely brush-coated substrate were investigated by using the self-consistent field theory.The middle block B and the coated polymer form one phase and the alternating phase A and phase C occur when the film is very thin either for the neutral or selective hard surface(which is opposite to the brushcoated substrate).The lamellar phase is stable on the hard surface when it is neutral and interestingly,the short block tends to stay on this hard surf...