TiC陶瓷中H原子扩散行为第一性原理计算研究

采用第一性原理计算方法研究了H原子在立方TiC 晶格中的结构稳定性及扩散行为。结果表明：H原子在TiC晶格中的最稳定位点位于Ti/C六面体中靠近C原子的C-H（C-HS）位置，H被C原子捕获而形成C—H键，键长1.15 Å（1 Å=0.1 nm），零点修正（ZPE）后形成能为1.58 eV；其次是Ti/C六面体中心位置（CS），H 原子主要与Ti原子成键，ZPE修正后的形成能为1.75 eV。采用CI-NEB方法计算预测了TiC晶格中H间隙原子的最优扩散路径，即先在Ti/C六面体内沿(110)晶面进行“跳跃”扩散，扩散势垒为0.47 eV；然后以C原子为中心，沿(100)晶面进行两次“旋转”扩散穿越Ti/C原子面，扩散势垒为0.28 eV。     

Enhanced the photocatalytic activity of B–C–N–TiO2 under visible light:Synergistic effect of element doping and Z-scheme interface heterojunction constructed with Ag nanoparticles

In order to enhance the photocatalytic activity of TiO₂ under visible light, Ag nanoparticles were introduced into tridoped B–C–N–TiO₂ (TT) catalyst by photoreduction deposition. Ag/B–C–N–TiO₂ (ATT) catalysts with the functions of reducing band gap and carrier recombination were prepared. At the same time, the effect of the amount of Ag on the photocatalytic performance of ATT catalyst was investigated. Through XRD, XPS, PL and other characterization methods, the (211)/(101)/Ag interface heterojunction mechanism similar to the traditional Z-scheme heterojunction was proposed. The intervention of Ag nanoparticles changed the P–N interface heterojunction between (211)/(101) to the (211)/(101)/Ag Z-scheme interface heterojunction. The results show that ATT catalyst exhibits the highest photocatalytic activity when the molar amount of Ag is 0.005% with the MB degradation rate of the ATT catalyst (0.01707 min^?1), which is 14.59 times of TiO₂ (0.00117 min^?1) and 2.02 times of TT (0.00847 min^?1). In addition, the four cycles efficiencies of ATT for MB degradation were all above 94.00%.This study reveals the possibility of construction of Z-scheme heterojunctions between precious metal nanoparticles and different interfaces of TiO₂, and provides a reference for the construction of Z-scheme interface heterojunctions.     

Kinetic analysis of crystallization of zeolite beta synthesized by direct heating

To quantitatively investigate the initial crystallization of zeolite beta synthesized by direct heating, the extent of the reaction was precisely evaluated by X-ray diffraction measurements and Rietveld structural refinement, and a kinetic analysis of crystallization was performed using the Avrami-Erofe'ev equation. The activation energy for crystallization was lower than that for hydrothermal synthesis. Reaction and synthesis time curves revealed that the initial zeolite beta crystallization consisted of three stages. The first was an induction period with nucleation by the generation of building units and the formation of an initial coordinated structure. The second stage was crystal growth by a diffusion-controlled reaction, and the third stage involved slowing down of crystallization by the limitation of dehydrocondensation. These stages could be analyzed by calculation of the rate constant and Avrami exponent for each stage.     

基于MADS方法和示踪试验对某核电厂址的大气扩散参数研究

根据某核电厂址的现场示踪试验采样结果,结合网格自适应直接搜索算法(MADS),比较了基于单次采样平均、单次释放平均、单次采样一次优化以及单次释放一次优化4种数据处理方法对大气扩散参数结果的影响。研究结果表明,应用该优化方法获得的计算扩散因子与测量结果总体上很相近,结果可信且能够反映厂址的大气扩散参数环境特征。基于单次采样的数据处理方法的结果可信度不如基于单次释放的数据处理结果。在基于单次释放数据的处理方法中,单次释放平均和单次释放一次优化的结果相近,优化结果均较为可信,可根据厂址其他环境特征或者从弥散结果保守性方面进行选择。     

Self-Adaptive Control System for Additive Manufacturing Using Double Electrode Micro Plasma Arc Welding

Wire arc additive manufacturing(WAAM)has been investigated to deposit large-scale metal parts due to its high deposition efficiency and low material cost.However,in the process of automatically manufacturing the high-quality metal parts by WAAM,several problems about the heat build-up,the deposit-path optimization,and the stability of the process parameters need to be well addressed.To overcome these issues,a new WAAM method based on the double electrode micro plasma arc welding(DE-MPAW)was designed.The circuit principles of different metal-transfer models in the DE-MPAW deposition process were analyzed theoretically.The effects between the parameters,wire feed rate and torch stand-off distance,in the process of WAAM were investigated experimentally.In addition,a real-time DE-MPAW control system was developed to optimize and stabilize the deposition process by self-adaptively changing the wire feed rate and torch stand-off distance.Finally,a series of tests were performed to evaluate the con-trol system's performance.The results show that the capability against interferences in the process of WAAM has been enhanced by this self-adaptive adjustment system.Further,the deposition paths about the metal part's layer heights in WAAM are simplified.Finally,the appearance of the WAAM-deposited metal layers is also improved with the use of the control system.     

Effects of the joining process on the microstructure and properties of liquid-phase-sintered SiC-SiC joints formed with Ti foil

The joining of liquid-phase sintered SiC (LPS-SiC) ceramics was conducted using spark plasma sintering (SPS), through solid state diffusion bonding, with Ti-metal foil as a joining interlayer. Samples were joined at 1400 °C, under applied pressures of either 10 or 30 MPa, and with different atmospheres (argon, Ar, vs. vacuum). It was demonstrated that the shear strength of the joints increased with an increase in the applied joining pressure. The joining atmosphere also affected on both the microstructure and shear strength of the SiC joints. The composition and microstructure of the interlayer were examined to understand the mechanism. As a result, a SiC-SiC joining with a good mechanical performance could be achieved under an Ar environment, which in turn could provide a cost-effective approach and greatly widen the applications of SiC ceramic components with complex shape.     

Symmetric and asymmetric membranes based on La0.5Sr0.5Fe0.7Ga0.3O3-δ perovskite with high oxygen semipermeation flux performances and identification of the rate-determining step of oxygen transport

This work focuses on identifying the rate-determining step of oxygen transport through La_0.5Sr_0.5Fe_0.7Ga_0.3O_3-δ membranes with symmetric and asymmetric architectures. The best oxygen semipermeation fluxes are 3.4 10⁻³ mol. m^-2.s^-1 and 6.3 10⁻³ mol. m^-2.s^-1 at 900 °C for the symmetric membrane and asymmetric membrane with a modified surface. The asymmetric membrane with a modified surface leads to an increase of approximately 7 times the oxygen flux compared to that obtained with the La_0.5Sr_0.5Fe_0.7Ga_0.3O_3-δ dense membrane without surface modification. This work also shows that the oxygen flux is mainly governed by gaseous oxygen diffusion through the porous support of asymmetric La_0.5Sr_0.5Fe_0.7Ga_0.3O_3-δ membranes.     

Localized corrosion of (lean) duplex stainless steels in immersion units of urban wastewater treatment plants

With lower alloying cost and higher mechanical properties, lean duplex stainless steels can be an alternative to the more commonly used austenitic stainless steels. However, these alloys are still not the preferred choice, probably due to a lack of field experience. A study was thus initiated in view of defining the limits of use of selected (lean) duplexes for urban wastewater treatment units. The present paper shows the localized corrosion performance of selected lean duplexes in chloride contaminated solutions. The results are compared with austenitic S30403 and S31603 and with the more standard duplexes S82441 and S32205. The effect of welding was also investigated. Exposures in field municipal wastewater plants were conducted for 1 year in low and high chloride content units. The results show that lean duplexes S32101 and S32202 can be used as alternatives to S30403 and S31603 in low chloride electrolytes. At 500 ppm of chloride content, duplex stainless steel S32304 showed better corrosion resistance than S30403 and S31603. For higher chloride contents (1000 ppm and above) the standard duplexes S82441 and S32205 shall be preferred.     

Understanding grain refining and anti Si-poisoning effect in Al-10Si/Al-5Nb-B system

Grain refinement is critical for fabricating high-quality Al-Si casting components in the application of automobile and aerospace industries,while the well-known Si-poisoning effect makes it difficult.Nbbased refiners offer an effective method to refine Al-Si casting alloys,but their anti Si-poisoning capability is far from being understood.In this work,the grain refining mechanism and the anti Si-poisoning effect in the Al-10 Si/Al-5 Nb-B system were systematically investigated by combining transmission electron microscope,first-principles calculations,and thermodynamic calculations.It is revealed that NbB₂provides the main nucleation site in the Al-10 Si ingot inoculated by 0.1 wt.%Nb Al-5 Nb-B refiner.The exposed Nb atoms on the(0001)NbB₂and(1-100)NbB₂surface can be substituted by Al to form(Al,Nb)B₂intermedia layers.In addition,a layer of NbAl₃-like compound(NbAl₃')can cover the surface of NbB₂with the orientation relation of(1-100)[11-20]NbB_2//(110)[110]NbAl₃'.Both of the(Al,Nb)B₂and NbAl₃'intermedia layers contribute to enhancing the nucleation potency of NbB₂particles.These discoveries provide fundamental insight to the grain refining mechanism of the Nb-B based refiners for Al-Si casting alloys and are expected to guide the future development of stronger refiners for Al-Si casting alloys.