A density-functional theory investigation on desorption of O2 on Sn（111） and its comparison with initial oxidation on the X（111） （X=Si,Ge, Sn,Pb） surfaces

<正>The first-principles calculations are performed to investigate the adsorption of O₂ molecules on an Sn（111） 2×2 surface.The chemisorbed adsorption precursor states for O₂ are identified to be along the parallel and vertical channels, and the surface reconstructions of Sn（lll） induced by oxygen adsorption are studied.Based on this,the adsorption behaviours of O₂ on X（111）（X=Si,Ge,Sn,Pb） surfaces are analysed,and the most stable adsorption channels of O₂ on X（111）（X=Si,Ge,Sn,Pb） are identified.The surface reconstructions and electron distributions along the most stable adsorption channels are discussed and compared.The results show that the O₂ adsorption ability declines gradually and the amount of charge transferred decreases with the enhancement of metallicity.     

Magnetic Properties of Ni-Zn Ferrite Prepared with the Layered Precursor Method

We prepare NiZnFe2O4 soft magnetic ferrites with different molar ratios with the layered precursor method and investigate their magnetic properties. In the layered precursor, metal ions are scattered on the layer plate in a certain way on account of the effect of lowest lattice energy and lattice orientation. After high temperature calcinations, spinel ferrites with uniform structural component and single magnetic domain can be obtained, and the magnetic property is improved greatly. NiZnFe2O4 ferrites prepared have the best specific saturation magnetization of 79.15 emu·g^-1, higher than that of 68 emu·g^-1 prepared by the chemical co-precipitation method and that of 59 emu·g^-1prepared by the emulsion-gel method. Meanwhile the coercivity of NiZnFe2O4 ferrites prepared by layered precursor method is 14 kA·m^-1, lower than that of 50 emu·g^-1 prepared by the co-precipitation method and that of 59 emu·g^-1 prepared by the emulsion-gel method.     

Modification of Band Gap of -SiC by N-Doping

The geometrical and electronic structures of nitrogen-doped β-SiC are investigated by employing the first principles of plane wave ultra-soft pseudo-potential technology based on density functional theory. The structures of SiC1-xNx （x = 0, 1/32, 1/16, 1/8, 1/4） with different doping concentrations are optimized. The results reveal that the band gap of β-SiC transforms from an indirect band gap to a direct band gap with band gap shrinkage after carbon atoms are replaced by nitrogen atoms. The Fermi level shifts from valence band top to conduction band by doping nitrogen in pure β-SiC, and the doped β-SiC becomes metallic. The degree of Fermi levels entering into the conduction band increases with the increment of doping concentration; however, the band gap becomes narrower. This is attributed to defects with negative electricity occurring in surrounding silicon atoms. With the increase of doping concentration, more residual electrons, more easily captured by the 3p orbit in the silicon atom, will be provided by nitrogen atoms to form more defects with negative electricity.     

Electromagnetic Parameters Model and Microwave Absorption for Composite Coatings Containing Magnetic Particles

Considering the eddy current effect of the magnetic metal particles in a high frequency electromagnetic field, we extend the Maxwell-Garnett law by introducing the eddy-effect parameter A which is as functions of the radius, permeability and electric conductivity of the metal particle medium. It is obvious that the computational result agrees with the experiment, which indicates that the extended Maxwell-Garnett law can be used to predict the effective electromagnetic parameters of a dilute metal-insulator composite medium in a high-frequency electromagnetic field.     

Modeling and Computing Example for Effective Electromagnetic Parameters of Multiphase Composite Media

A method using strong fluctuation theory （SFT） to compute the effective electromagnetic parameters of multiphase composite media, and common materials used to design radar-absorbing materials, is demonstrated. The effective electromagnetic parameters of ultrafine carbonyl-iron （DT-50） and fiber fabric, which are both multiphase composite media and represent coated and structured radar absorbing materials, respectively, are investigated, and the corresponding equations of electromagnetic parameters by using the SFT are attained. Moreover, we design a program to simplify the solutions, and the results are discussed.     

Crystal Structure and High Hardness Mechanism of Orthorhomic Si2N2O

A quasi-single-phase orthorombic Si2N20 compound is obtained by hot-pressing sintering using homogeneous precursors as raw materials under nitrogen atmosphere. The bulk hardness of orthorombie Si2N20 （o-Si2N2 O） is investigated by a nanoindenter experiment; the results show that o-Si2N20 with maximal value about 19 GPa has a high hardness covalent crystal besides β-Si3N4. It is discovered that the high hardness is mainly attributed to the unique crystal structure. The bridging O atoms in the o-Si2N20 are responsible for decreasing hardness. It is found that the Si-O bonds in the open tetrahedral crystal structure are more easily broken and tilted than other bonds.     

Temperature-frequency dependence and mechanism of dielectric properties for γ-Y2Si2O7

This paper reports that single-phase γ-Y2Si2O7 is prepared via a sufficient blending and cold-pressed sintering technique from Y2O3 powder and SiO2 nanopowder. It studies the dielectric properties of γ-Y2Si2O7 as a function of the temperature and frequency. The γ-Y2Si2O7 exhibits low dielectric loss and non-Debye relaxation behaviour from 25 to 1400℃ in the range of 7.3-18 GHz. The mechanism for polarization relaxation of the as-prepared γ-Y2Si2O7 differing from that of SiO 2 is explained. Such particular dielectric properties could potentially make specific attraction for extensive practical applications.     

Modeling for multi-resonant behavior of broadband metamaterial absorber with geometrical substrate

Despite widespread use for extending absorption bandwidth, the coexistence and coupling mechanism of multiple resonance is not well understood. We propose two models to describe the multi-resonant behavior of a broadband metamaterial absorber with geometrical-array substrate(GAS). The multi-resonance coupling of GAS is well described by logarithmic law. The interaction between metasurface and GAS can further broaden the absorption bandwidth by generating a new resonance which coexists with original resonances in substrate. The proposed models can thoroughly describe this multiple-resonance behavior, highlighting guidelines for designing broadband absorbers.     

A density-functional theory investigation on disorption of O2 on Sn(111) and its comparison with initial oxidation on the X(111) (X=Si,Ge, Sn,Pb) surfaces

The first-principles calculations are performed to investigate the adsorption of O₂ molecules on an Sn(111) 2×2 surface. The chemisorbed adsorption precursor states for O₂ are identified to be along the parallel and vertical channels, and the surface reconstructions of Sn(111) induced by oxygen adsorption are studied. Based on this, the adsorption behaviours of O₂ on X(111) (X=Si, Ge, Sn, Pb) surfaces are analysed, and the most stable adsorption channels of O₂ on X(111) (X=Si, Ge, Sn, Pb) are identified. The surface reconstructions and electron distributions along the most stable adsorption channels are discussed and compared. The results show that the O₂ adsorption ability declines gradually and the amount of charge transferred decreases with the enhancement of metallicity.