Rational Design of Two-Dimensional Magnetic Chromium Borides Based on First-Principles Calculation

Two-dimensional(2D) magnetic materials have been experimentally recognized recently,however,the Curie temperatures(TC) of known 2D systems are quite low.Generally,magnetic systems can be seen as constituent magnetic elements providing spins and the non-magnetic elements providing frameworks to host the magnetic elements.Short bond lengths between the magnetic and non-magnetic elements would be beneficial for strong magnetic interactions and thus high TC.Based on this,we propose to combine the magnetic element Cr and the non-magnetic element boron to design novel 2D magnetic systems.Using our self-developed software package IM2 ODE,we design a series of chromium-boride based 2D magnetic materials.Nine stable magnetic systems are identified.Among them,we find that CrB4-Ⅰ,CrB4-Ⅱ and CrBs-Ⅰ with common structural units [CrB8] are ferromagnetic metals with estimated TC of 270 K,120 K and 110 K,respectively.On the other hand,five CrB3 phases with structural units [Cr2B12] are antiferromagnetic metals.Additionally,we also find one antiferromagnetic semiconductor CrB2-Ⅰ.Our work may open new directions for identifying 2D magnetic systems with high TC.     

Ga1-xInxNyAs1-y/GaAs量子阱中电子-LO声子的散射率

在有效质量近似下利用打靶法求出Ga_1-xIn_xN_yAs_1-y/GaAs量子阱中的本征能级E_n, 并通过费米黄金规则计算电子-LO声子由第一激发态到基态的散射率和平均散射率随温度、阱宽以及氮(N)和铟(In)组分变化的规律. 计算结果表明: 在In 组分恒定的情况下, 随着N组分的增加, 散射率和平均散射率增加; 在N组分恒定的情况下, 随着In组分的增加, 散射率和平均散射率减小; 随着温度的增加, 在温度较低时散射率和平均散射率随温度的增加变化不大, 在温度较高时随温度的增加而增加; 随着阱宽的增加, 散射率和平均散射率都是先增加到一个最大值, 然后再减小, 最大值出现在阱宽200 Å附近. 计算结果对Ga_1-xIn_xN_yAs_1-y/GaAs量子阱在光电子器件应用方面有一定的指导意义. 关键词： 费米黄金规则 1-xIn_xN_yAs_1-y/GaAs量子阱')" href="#">Ga_1-xIn_xN_yAs_1-y/GaAs量子阱 LO声子 散射率     

Time-varying human mobility patterns with metapopulation epidemic dynamics

In this paper, explicitly considering the influences of an epidemic outbreak on human travel, a time-varying human mobility pattern is introduced to model the time variation of global human travel. The impacts of the pattern on epidemic dynamics in heterogeneous metapopulation networks, wherein each node represents a subpopulation with any number of individuals, are investigated by using a mean-field approach. The results show that the pattern does not alter the epidemic threshold, but can slightly lower the final average density of infected individuals as a whole. More importantly, we also find that the pattern produces different impacts on nodes with different degree, and that there exists a critical degree _kc$k_c$. For nodes with degree smaller than _kc$k_c$, the pattern produces a positive impact on epidemic mitigation; conversely, for nodes with degree larger than _kc$k_c$, the pattern produces a negative impact on epidemic mitigation.     

Crystalline Morphology and Nonisothermal Crystallization Behaviors of iPP/PcBR Blends

Isotactic polypropylene/poly(cis‐butadiene) rubber (iPP/PcBR) blends were prepared by melt mixing. The influence of PcBR content on crystalline morphology and nonisothermal crystallization behaviors of iPP was investigated by polarized optical microscopy (POM), small angle light scattering (SALS), and differential scanning calorimetry (DSC). The POM showed that an increase of PcBR ranging from 10 vol% to 40 vol% led to less perfection of spherulites, vaguer boundaries between spherulites, and smaller spherulite size, which was quantitatively validated by SALS. The presence of PcBR also remarkably affected the nonisothermal crystallization behaviors of iPP. An addition of PcBR caused higher crystallization peak temperature and a faster crystallization rate, meaning a heterogeneous nucleation effect of PcBR upon crystallization of iPP. For the same sample, the crystallization peak temperature moved to lower temperature and the crystallization rate increased as the cooling rate increased. The Ozawa and combined Avrami and Ozawa equations were used to describe the nonisothermal crystallization process of iPP and blends. The combined Avrami and Ozawa equation was more appropriate for the crystallization of the blends. Crystallization activation energy of iPP and blends was calculated by the Kissinger equation; the result showed that crystallization activation energy decreased as the content of PcBR increased from 30 vol% to 40 vol%.     

Study on the Interaction Between Oxymatrine and Tungstosilicic Acid by Resonance Rayleigh Scattering and Its Analytical Applications

In the 0.1 mol · L^?1 hydrochloric acid solution, oxymatrine reacted with tungstosilicic acid to form a 2:1 ion-association complexes. This results in a great enhancement of resonance Rayleigh scattering. The maximum resonance Rayleigh scattering wavelength was located at 393 nm. Resonance Rayleigh scattering intensity was proportional to the concentration of oxymatrine in the range of 1.5–26.4 µg · mL^?1, and the detection limit (3σ) was 0.23 µg · mL^?1. The optimum conditions and the effects of coexisting substances on the reaction were investigated. The method shows a wide linear range and high sensitivity, and was applied to the determination of oxymatrine in marine capsules and human urine samples with satisfactory results. Therefore, a highly sensitive, simple, and quick method has been developed for the determination of oxymatrine.     

Flow Injection Kinetic Spectrophotometric Determination of Cerium Based on the Decolorization Reaction Between Arsenazo III and Cerium (IV)

ABSTRACT

Trace amounts of cerium were analyzed by flow injection kinetic spectrophotometry, based on the decolorization reaction between arsenazo III and Ce(IV) in sulfuric acid medium at room temperature. The absorbance difference (ΔA) of decolorization was linear with the concentration of Ce(IV). The flow injection technique was used to precisely control the timing. Under the optimum conditions, the determination of Ce(IV) in the range 0.0–8.0 µg mL^?1 with a correlation coefficient (r) of 0.9982, the regression equation was ΔA = 0.0014 + 0.0406c (µg mL^?1). The detection limit (3σ) of 0.2 µg mL^?1 was achieved at a sampling frequency of 60 h^?1. The proposed method was applied to the analyses of Ce in soil successfully.     

Grüneisen parameter for HCP iron at extreme compression

The Thomas–Fermi approximation gives the Grüneisen parameter γ=γ_∞=1/2 for all materials at extreme compression (P→∞ or V→0). After re-analyzing the existing experimental data of volume dependence of Grüneisen parameter γ of hexagonal close-packed (HCP) iron, we find that γ=1/2+a(V/V ₀)^1/3+b(V/V ₀) ⁿ , where a, b and n are constants. Based on this new form of γ, the second Grüneisen parameter q, the Debye temperature θ_D and the shear sound velocity v _s of HCP iron are discussed in the present work. It is found that the zero pressure second Grüneisen parameter q ₀=0.654, which is consistent with the previously determined value of HCP iron for Earth's core physics from Dubrovinsky et al. The calculations for the Debye temperature and the shear sound velocity are also found to be in good agreement with the experimental data.     

Structure refinement of sub-cubic-mm volume sample at high pressures by pulsed neutron powder diffraction: application to brucite in an opposed anvil cell

Neutron powder diffraction measurements of 0.9 mm³ of mixture of deuterated brucite and pressure medium were conducted at pressures to 2.8 GPa, using an opposed anvil cell and a medium-resolution diffractometer at Japan Proton Accelerator Research Complex pulsed neutron source. Spurious-free diffraction patterns were successfully obtained and refined to provide all structural parameters including Debye–Waller factors. Tilting of hydroxyl dipoles of brucite toward one of the three nearest-neighbor oxygen anions was confirmed to be substantial at pressure as low as 1.5 GPa. By this application, technical feasibility to analyze such a small sample has been newly established, which would be useful to extend the applications of neutron diffraction at high pressures.     

3-D simulation of soot formation in a direct-injection diesel engine based on a comprehensive chemical mechanism and method of moments

Here, we propose both a comprehensive chemical mechanism and a reduced mechanism for a three-dimensional combustion simulation, describing the formation of polycyclic aromatic hydrocarbons (PAHs), in a direct-injection diesel engine. A soot model based on the reduced mechanism and a method of moments is also presented. The turbulent diffusion flame and PAH formation in the diesel engine were modelled using the reduced mechanism based on the detailed mechanism using a fixed wall temperature as a boundary condition. The spatial distribution of PAH concentrations and the characteristic parameters for soot formation in the engine cylinder were obtained by coupling a detailed chemical kinetic model with the three-dimensional computational fluid dynamic (CFD) model. Comparison of the simulated results with limited experimental data shows that the chemical mechanisms and soot model are realistic and correctly describe the basic physics of diesel combustion but require further development to improve their accuracy.     

Connectedness of efficient solution sets for set-valued maps in normed spaces

In vector optimization, the topological properties of the set of efficient solutions are of interest. Several authors have studied this topic for point-valued functions. In this paper, we study the connectedness of the efficient solution sets in convex vector optimization for set-valued maps in normed spaces.The author would like to thank Professor W. T. Fu for helpful discussions concerning Theorem 3.1 and other valuable comments. Moreover, the author is grateful to Professor H. P. Benson and three referees for valuable remarks and suggestions concerning a previous draft of this paper.