Role of Co in formation of Ni-Ti clusters in maraging stainless steel

The effect of Co addition on the formation of Ni-Ti clusters in maraging stainless steel was studied by three dimensional atom probe (3DAP) and first-principles calculation. The cluster analysis based on the maximum separation approach showed an increase in size but a decrease in density of Ni-Ti clusters with increasing the Co content. The first-principles calculation indicated weaker Co-Ni (Co-Ti) interactions than Co-Ti (Fe-Ti) interactions, which should be the essential reason for the change of distribution characteristics of Ni-Ti clusters in bcc Fe caused by Co addition.     

金属配合物与核酸作用机理的理论计算

通过计算机模拟金属配合物与核酸作用机理,对其理论模型能量计算和结构优化。在不同的化学环境条件下得到不同的实验模拟结果,对真实的化学反应过程有重要的指导意义和参考意义。通过Gaussian03,Gauss View等软件的结合应用,分别应用于优化计算和理论建模,熟悉了对化学软件操作应用。     

Structural,magnetic and magnetostrictive properties of Co1-xLixFe2O4 synthesized by cathode materials of spent Li-ion batteries

In this study, we investigated the effects of substituting Li⁺ for Co²⁺ at the B sites of the spinel lattice on the structural, magnetic and magnetostrictive properties of cobalt ferrites. The Li⁺ substituted cobalt ferrites, Co_1-xLi_xFe₂O₄, with x varying from 0 to 0.7 in 0.1 increments, were synthesized with a sol-gel auto-combustion method using the cathode materials of spent Li-ion batteries. X-ray diffraction analysis revealed that all the Co_1-xLi_xFe₂O₄ nanopowders had a single-phase spinel structure and the lattice parameters decreased with increasing Li⁺ content, which can be proved by slight shifts towards higher diffraction angle values of the (311) peak. Field emission scanning electron microscopy was used to observe the fractured inner surface of the sintered cylindrical rods and the increased porosity resulted in a decreased magnetostriction. The oxidation states of Co and Fe in the cobalt ferrite samples were examined by X-ray photoelectron spectroscopy. High resolution transmission electron microscopy micrographs showed that most particles were roughly spherical and with sizes of 25–35?nm. Li⁺ substitution had a strong effect on the saturation magnetization and coercivity, which were characterized with a vibrating sample magnetometer. The Curie temperature was reduced due to the decrease in magnetic cations and the weakening of the exchange interactions. The magnetostrictive properties were influenced by the incorporation of Li⁺ at the B sites of the spinel structure and correlated with the changes in porosity, magnetocrystalline anisotropy and the cation distribution.     

An iterative method for suboptimal control of linear time-delayed systems

This article presents a new approach for solving the Optimal Control Problem (OCP) of linear time-delay systems with a quadratic cost functional. The proposed method can also be used for designing optimal control time-delay systems with disturbance. In this study, the Variational Iteration Method (VIM) is employed to convert the original Time-Delay Optimal Control Problem (TDOCP) into a sequence of nonhomogeneous linear two-point boundary value problems (TPBVPs). The optimal control law obtained consists of an accurate linear feedback term and a nonlinear compensation term which is the limit of an adjoint vector sequence. The feedback term is determined by solving Riccati matrix differential equation. By using the finite-step iteration of a nonlinear compensation sequence, we can obtain a suboptimal control law. Finally, Illustrative examples are included to demonstrate the validity and applicability of the technique.     

环境中污染源废气检测方法及影响因素分析

对污染源废气监测原理进行了简单分析,阐述了当前我国常用的环境中污染源废气检测方法,并对废气检测影响因素及质量控制进行了深入探究。     

Zinc doped Fe2O3 for boosting Electrocatalytic Nitrogen Fixation to ammonia under mild conditions

Artificial nitrogen fixation is emerging as a promising approach for synthesis of ammonia at mild conditions. Inspired by biological nitrogen fixation based on bacteria containing iron, zinc doped Fe₂O₃ nanoparticles are proposed as an efficient and earth abundant electrocatalyst for converting N₂ to NH₃. In neutral media, it achieves a maximum Faradaic efficiency (FE) of 10.4% and a large NH₃ yield rate of 15.1 μg h^?1 mg^?1_cat. at ?0.5 V vs. reversible hydrogen electrode. This catalyst also exhibits excellent selectivity and stability. Theoretical calculations suggest the reaction follows the associative enzymatic mechanism and it has a barrier of as low as 0.68 eV.     

Enhanced transduction coefficient in piezoelectric PZT ceramics by mixing powders calcined at different temperatures

Large transduction coefficient ($d_{33}\times g_{33}$) is difficult to obtain in piezoelectric ceramics because these two parameters show opposite trends with compositional modifications. Herein, the Pb(Zr_0.53Ti_0.47)O₃ ceramic powders were calcinated under different temperatures (A:830 °C, B:860 °C, and C:890 °C), and then mixed together according to different weight ratios (1A:1B:1C, 1A:2B:1C, 1A:2B:3C and 3A:2B:1C) for ceramics preparation. Both d₃₃ and g₃₃ are improved successfully, and the transduction coefficient with the weight ratio of 1A:2B:3C reaches up to 17,500 × 10⁻¹⁵ m²/N, which is 60 % higher than that with the powders calcinated under 830 °C, and at least twice those of commercial PZT-4, PZT-5A and PZT-8 ceramics. The improved transduction coefficient is owing to the enhanced piezoelectric constant and spontaneous polarization resulted from the increased grain size, relative density and the fraction of tetragonal phase. These results indicate that this is a simple but effective way to tailor the transduction coefficient in piezoelectric ceramics.     

A first-principles investigation on mechanical and metallic properties of titanium carbides under pressure

The titanium carbides are potential candidates to achieve both high hardness and refractory property. We carried out a structural search for titanium carbides at three pressures of 0 GPa, 30 GPa and 50 GPa. A phase diagram of the Ti-C system at 0 K was obtained by elucidating formation enthalpies as a function of compositions, and their mechanical and metallic properties of titanium carbides were investigated systematically. We also discussed the relation of titanium concentration to the both mechanical and metallic properties of titanium carbides. It has been found that the average valence electron density and tractility improved at higher concentrations of titanium, while the degree of covalent bonding directionality decreased. To this effect, the hardness of titanium carbide decreases as the content of titanium increases. Our results indicated that the titanium content significantly affected the metallic properties of the Ti-C system.