Theoretical investigation of intrinsic point defects and the oxygen migration behavior in rare earth hafnates

In this work, the composition-dependent point defect types and formation energies of RE₂Hf₂O₇ (RE = La, Ce, Pr, Nd, Pm, Sm, Eu and Gd) as well as the oxygen diffusion behavior are systematically investigated by first-principles calculations. The possible defect reactions and dominant defect complexes under stoichiometric and non-stoichiometric conditions are revealed. It is found that O Frenkel pairs are the predominant defect in stoichiometric pyrochlore hafnates. Hf-RE cation anti-site defects, accompanied by RE vacancies and/or oxygen interstitials, are stable in the non-stoichiometric case of HfO₂ excess. On the other hand, RE-Hf anti-site defects together with oxygen vacancies and/or RE interstitials are preferable in the case of RE₂O₃ excess. The energy barriers for the migration along the V_O48f - V_O48f pathway of pyrochlore hafnates were calculated to be between 0.81 eV and 0.89 eV. Based on these results, a defect engineering strategy is proposed and the pyrochlore hafnates investigated here are predicted to exhibit potential oxygen ionic conductivity.     

Fabrication of crescent-shaped ceramic microparticles based on single emulsion microfluidics

Ceramic microparticles have great potentials in various fields such as materials engineering, biotechnology, microelectromechanical systems, etc. Morphology of the microparticle performs an important role on their application. To date, it remains difficult to find an effective and controllable way for fabricating nonspherical ceramic microparticles with 3D features. This work demonstrates a method that combines UV light lithography and single emulsion opaque-droplet-templated microfluidic molding to prepare the crescent-shaped ceramic microparticles. By tailoring the intensity of UV light and flow rate of fluid, the shapes of microparticles are accordingly tuned. Therefore, varieties of crescent-shaped microparticles and their variations have been fabricated. After sintering, the crescent-shaped alumina ceramic microparticles were obtained. Benefitting from the light absorption and scattering behavior of most ceramic nanoparticles, this system can serve as a general platform to produce crescent-shaped microparticles made from different materials, and hold great potentials for applications in microrobotics, structural materials in MEMS, and biotechnology.     

The structure,vacancy characteristics,and magnetic properties of GdMn1-xCrxO3 ceramics

To investigate the evolution of the structural and enhanced magnetic properties of GdMnO₃ systems induced by the substitution of Mn with Cr, polycrystalline GdMn_1-xCr_xO₃ samples were synthesized via solid-state reactions. XRD characterization shows that all GdMn_1-xCr_xO₃ compounds with single-phase structures crystallize well and that Cr³⁺ ions entering the lattice sites of GdMnO₃ induce structural distortion. SEM results indicate that the grain size of the synthesized samples (a few microns) decreases as the Cr substitution concentration increases. Positron annihilation lifetime spectroscopy reveals that vacancy-type defects occur in GdMn_1-xCr_xO₃ ceramics and that the vacancy size and concentration clearly change with the Cr content. The temperature and field dependence of the magnetization curves show that Cr substitution significantly influences the magnetic ordering of the gadolinium sublattice, improving the weak ferromagnetic transition temperature and magnetization of GdMn_1-xCr_xO₃. The enhanced magnetization of GdMn_1-xCr_xO₃ is closely related to the vacancy defect concentration.     

Solution-Synthesized Multifunctional Janus Nanotree Microswimmer

Synthetic active matters are perfect model systems for non-equilibrium thermodynamics and of great potential for novel biomedical and environmental applications. However, most applications are limited by the complicated and low-yield preparation, while a scalable synthesis for highly functional microswimmers is highly desired. In this paper, an all-solution synthesis method is developed where the gold-loaded titania-silica nanotree can be produced as a multi-functional self-propulsion microswimmer. By applying light, heat, and electric field, the Janus nanotree demonstrated multi-mode self-propulsion, including photochemical self-electrophoresis by UV and visible light radiation, thermophoresis by near-infrared light radiation, and induced-charge electrophoresis under AC electric field. Due to the scalable synthesis, the Janus nanotree is further demonstrated as a high-efficiency, low-cost, active adsorbent for water decontamination, where the toxic mercury ions can be reclaimed with enhanced efficiency.     

Estimating long-term time-resolved indoor PM2.5 of outdoor and indoor origin using easily obtainable inputs

To evaluate the separate impacts on human health and establish effective control strategies, it is crucial to estimate the contribution of outdoor infiltration and indoor emission to indoor PM_2.5 in buildings. This study used an algorithm to automatically estimate the long-term time-resolved indoor PM_2.5 of outdoor and indoor origin in real apartments with natural ventilation. The inputs for the algorithm were only the time-resolved indoor/outdoor PM_2.5 concentrations and occupants’ window actions, which were easily obtained from the low-cost sensors. This study first applied the algorithm in an apartment in Tianjin, China. The indoor/outdoor contribution to the gross indoor exposure and time-resolved infiltration factor were automatically estimated using the algorithm. The influence of outdoor PM_2.5 data source and algorithm parameters on the estimated results was analyzed. The algorithm was then applied in four other apartments located in Chongqing, Shenyang, Xi'an, and Urumqi to further demonstrate its feasibility. The results provided indirect evidence, such as the plausible explanations for seasonal and spatial variation, to partially support the success of the algorithm used in real apartments. Through the analysis, this study also identified several further development directions to facilitate the practical applications of the algorithm, such as robust long-term outdoor PM_2.5 monitoring using low-cost light-scattering sensors.     

Phase constitution,microstructure and mechanical properties of a Ni-based superalloy specially designed for additive manufacturing

In this study, a kind of Ni-based superalloy specially designed for additive manufacturing (AM) was investigated. Thermo-Calc simulation and differential scanning calorimetry (DSC) analysis were used to determine phases and their transformation temperature. Experimental specimens were prepared by laser metal deposition (LMD) and traditional casting method. Microstructure, phase constitution and mechanical properties of the alloy were characterized by scanning electron microscopy (SEM), transmission scanning electron microscopy (TEM), X-ray diffraction (XRD) and tensile tests. The results show that this alloy contains two basic phases, γ/γ', in addition to these phases, at least two secondary phases may be present, such as MC carbides and Laves phases. Furthermore, the as-deposited alloy has finer dendrite, its mean primary dendrite arm space (PDAS) is about 30-45 μm, and the average size of γ' particles is 100-150 nm. However, the dendrite size of the as-cast alloy is much larger and its PDAS is 300-500 μm with secondary and even third dendrite arms. Correspondingly, the alloy displays different tensile behavior with different processing methods, and the as-deposited specimen shows better ultimate tensile stress (1,085.7±51.7 MPa), yield stress (697±19.5 MPa) and elongation (25.8%±2.2%) than that of the as-cast specimen. The differences in mechanical properties of the alloy are due to the different morphology and size of dendrites, γ', and Laves phase, and the segregation of elements, etc. Such important information would be helpful for alloy application as well as new alloy development.     

基于有限元的区域分解方法在永磁聚焦系统仿真中的应用

随着计算机技术以及并行求解技术的发展,区域分解方法越来越多地应用于计算电磁学的各个领域.针对微波管中的永磁聚焦系统仿真,该文提出一种基于有限元的非重叠区域分解方法,其引入一种新型传输条件,并采用内罚的方式推导出有限元弱形式.该区域分解法的最大优势是不需要引入多余的未知量,并且最终集成的有限元矩阵满足对称正定性,适合采用预处理共轭梯度法进行矩阵方程的求解.该文仿真了多个微波管永磁聚焦系统,并与商业软件Maxwell进行了详细的对比,结果表明所提出的区域分解方法和Maxwell精度相当,却拥有着更加优越的计算性能.     

Tempering–preservation treatment inactivated lipase in wheat bran and retained phenolic compounds

Wheat bran is rich in functional ingredients, but the high level of lipase limits its applications. Tempering–preservation treatment (at 70–90 °C with moisture of 20%–40% for 1–4 h) was exploited for stabilising wheat bran and its effect on polyphenols was investigated. The results showed that more lipase was inactivated at higher tempering moisture, temperature and longer time. The optimum condition for inactivation of wheat bran lipase was 30% moisture and 90 °C for 4 h. The inactivation rate reached 93.8% with a residual enzyme activity of 0.264 U g⁻¹. Under the optimum condition, the sum of free phenolic acids rose from 25.4 to 55.8 µg g⁻¹. As for bound phenolic acids, there was a slight increase of hydroxybenzoic acid derivatives but a slight decrease of hydroxycinnamic acid derivatives. The total contents of phenolic acids before and after stabilisation were not significantly different. This study showed the possibility of using tempering–preservation as an efficient method for inactivation of wheat bran lipase while maintaining its phenolic compounds, which could be used in the production of whole wheat flour.     

Simultaneous fractionation of multiple classes of polyphenols from honeybush tea using solid-phase extraction

The structural diversity of polyphenols and the inherent limitations of current extraction techniques pose a challenge to extract polyphenols using a simple and green method. Hence, in this study, a method was developed to simultaneously fractionate multiple classes of polyphenols by only varying ethanol-water solutions. Honeybush tea, which is rich in polyphenols, was selected as a model for this study. Solvent extraction followed by solid-phase extraction (SPE) was developed to obtain a polyphenol-rich fraction from six honeybush samples. Based on a gradient elution programme (10%, 30%, 50%, 70% and 90% (v/v) ethanol-water solution) of SPE, the Strata X cartridge showed a better recovery of most targeted polyphenols under 0.9 mL of the drying volume and 1 mL min⁻¹ of the dispensing speed. The elution programme for fractionating most polyphenols was as follows: single elution with 50% ethanol, followed by twice elution with 70% ethanol. The antioxidant capacity was used to analyse the differences among the polyphenol-rich fractions from six honeybush samples. Principal component analysis (PCA) revealed that unfermented C. genistoides (GG) has the greatest antioxidant capacity among the honeybush species studied. Additionally, mangiferin, isomangiferin and vicenin-2 were the main contributors to the antioxidant capacity in six honeybush fractions according to the correlation study.