Pressure controllable phase transition in MoTe2 by the interlayer band occupancy

High pressure can effectively control the phase transition of MoTe₂ in experiment, but the mechanism is still unclear. In this work, we show by first-principles calculations that the phase transition is suppressed and $1T^{\prime }$ phase becomes more stable under high pressure, which originates from the pressure-induced change of the interlayer band occupancies near the Fermi energy. Specifically, the interlayer states of $1T^{\prime }$ phase tend to be fully occupied under high pressure, while they keep partially occupied for the $T_d$ phase. The increase of the band occupancies makes the $1T^{\prime }$ phase more favorable in energy and prevents the structure changing from $1T^{\prime }$ to $T_d$ phase. Moreover, we also analyze the superconductivity under high pressure based on BCS theory by calculating the density of states and phonon spectra. Our results may shed some light on understanding the relationship between the interlayer band occupancy and crystal stability of MoTe₂ under high pressures.     

熔盐环境下热障涂层新材料Mg2SiO4的高温腐蚀研究

采用高温固相反应法合成了Mg2 SiO4陶瓷粉末,冷压成型后烧结成陶瓷块材.盐涂法制备V2 O5涂覆的样品,利用马弗炉在950℃空气气氛下保温不同时间.对热腐蚀后的样品进行表面形貌、截面特征的表征,并对Mg2 SiO4的高温熔盐腐蚀机制进行分析研究.结果表明:熔融的V2 O5对Mg2 SiO4陶瓷试样产生两种形式的腐蚀降解作用,即溶解-沉淀机制形成腐蚀产物Mg2 V2 O7和SiO2以及沿晶界腐蚀为主的渗透腐蚀作用.     

Bioactive Chemical Constituents of Cercis chinensis

Chemistry of Natural Compounds -     

Modeling the Effect of Injection Molding Process Parameters on Warpage Using Neural Network Theory

A back propagation artificial neural network (BPANN) prediction model for warpage of injection-molded polypropylene was developed based on an orthogonal design method. The BPANN model was trained by the input and output data obtained from the moldflow software platform simulations. It is proved that the BPANN model can predict the warpage with reasonable accuracy. Utilizing the BPANN model, the effects of the process parameters, packing pressure (Pp), melt temperature (T_me), mold temperature (T_mo), packing time (t_p), cooling time (t_c), and fill pressure (p_f), on the warpage were investigated. The most important process parameter affecting the warpage was Pp, and the second most important was T_me. The rest of the process parameters, T_mo, t_p, t_c, and p_f, were found to be relatively less influential. Warpage increased with elevating T_mo. In contrast, an increase in Pp and T_me caused the warpage to decrease.     

Structure and magnetostriction of Tb0.4Nd0.6(Fe0.8Co0.2) x alloys

Structural, magnetic and magnetostrictive properties of Tb_0.4Nd_0.6(Fe_0.8Co_0.2) _x (1.50 ≤ x ≤ 1.90) alloys have been investigated by means of X-ray diffraction (XRD), a vibrating sample magnetometer and a standard strain technique. XRD analysis shows the presence of single Laves phase with a cubic MgCu₂-type structure for the high Nd content alloy around the composition of x = 1.80, which tends to be formed by curing at relatively low annealing temperature. The easy direction of magnetization at room temperature is observed toward <111> axis, accompanied by a rhombohedral distortion with a large spontaneous magnetostriction λ₁₁₁. An optimized effect on the linear anisotropic magnetostriction, 360 ppm at 3 kOe, was observed for the high Nd content Tb_0.4Nd_0.6(Fe_0.8Co_0.2)_1.80 alloy, which can be attributed to its single Laves phase, the large λ₁₁₁ (~1,520 ppm) of the MgCu₂-type (Tb,Nd)(Fe,Co)₂ phase and the good soft magnetic behaviors.     

Synthesis and characterization of degradable hyperbranched poly(2‐ethyl‐2‐oxazoline)

Hyperbranched poly(2‐ethyl‐2‐oxazoline) was synthesized by a combination of cationic ring‐opening polymerization and the oxidation of thiol to disulfide groups. A three‐arm star poly(2‐ethyl‐2‐oxazoline) (PEtOx) was first synthesized using 1,3,5‐tris(bromomethyl) benzene as an initiator. The star PEtOx was end‐capped with potassium ethyl xanthate. Similarly, a linear PEtOx was synthesized and end‐capped with potassium ethyl xanthate using benzyl bromide as an initiator. Hyperbranched PEtOx was then obtained by in situ cleaving and subsequent oxidation of the star PEtOx and linear PEtOx mixture with n‐butylamine as both a cleaving agent and a base in tetrahydrofuran. The linear PEtOx was used to prevent the formation of gel. The hyperbranched PEtOx can be cleaved with dithiothreitol to trithiol and monothiol polymer. The hyperbranched PEtOx shows no remaining thiols using Ellman's assay. The resulting hyperbranched PEtOx was hydrolyzed to a novel hyperbranched polyethyleneimine with degradable disulfide linkages. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2019, 57, 2030–2037     

理想弹塑性固体Riemann问题的解结构与初值条件

针对理想弹塑性固体材料的一维Riemann问题，在不考虑真空的情况下，讨论其所有可能存在的解结构，给出每一种解结构下对应的初值条件且证明该系列初值条件的完备性，即任意给定的物理量初值均有且只有一种解结构与之对应.基于该理论，在设计精确或近似理想弹塑性Riemann问题求解器时，可以依据初值条件对任意物理量初值直接判断其对应的解结构，从而提高求解器的精度和效率.数值试验验证了该系列初值条件的正确性和有效性.     

Multiplicity of positive solutions for a critical quasilinear elliptic system with concave and convex nonlinearities

In this paper, by using the Lusternik–Schnirelmann category, we obtain a multiplicity result for a quasilinear elliptic system with both concave and convex nonlinearities and critical growth terms in bounded domains.