Density functional theory and machine learning guided search for RE2Si2O7 with targeted coefficient of thermal expansion

Density functional theory (DFT) calculations and machine learning (ML) methods are used to establish a relationship between the crystal structures of rare-earth (RE) disilicates (RE₂Si₂O₇) and their coefficient of thermal expansion (CTE). The DFT total energy data predict the presence of several energetically competing crystal structures, which is rationalized as one of the reasons for observing polymorphism. An ensemble of support vector regression models is trained to rapidly predict the CTE as a function of RE₂Si₂O₇ crystal chemistry. Experiments subsequently validated the structure and CTE predictions for Sm₂Si₂O₇.     

Survey of acceptor dopants in SrTiO3: Factors limiting room temperature hole concentration

Unintentional impurities often found in strontium titanate (doped or undoped) have hindered efforts to study individual impurities experimentally. To fill this gap, a computational survey of acceptor-type point defects of common intentional or unintentional impurities (Al, Cu, Fe, K, Mg, Mn, N, Na, Ni, and Zn) is presented. Utilizing defect formation energies from density functional theory using hybrid exchange correlation functionals in a grand canonical model of the defect chemistry, the equilibrium Fermi level (μ_e) was calculated as a function of processing conditions for pure SrTiO₃, SrTiO₃ individually doped with each impurity, and SrTiO₃ co-doped with Al and N. Above a certain concentration, each impurity reduced the maximum predicted hole concentration relative to the intrinsic case. Al, Mg, Zn, K, and Na exhibited similar trends and behaved more like ideal acceptors while N, Ni, Fe, Mn, and Cu were all unique and pinned μ_e near or above the mid-gap in most conditions. Al/N:SrTiO₃ also exhibited similar trends at 800°C for all Al/N ratios, but more variation at 25°C. Additionally, the behavior of Al:SrTiO₃ was not recovered until Al/N = 10⁴. This suggests that to achieve SrTiO₃ with free holes at room temperature, the concentration of most impurities must be controlled.     

Lactic fermentation of cooked navy beans by Lactobacillus paracasei CBA L74 aimed at a potential production of functional legume-based foods

In recent years, scientific interest in the development of non-dairy-based functional foods is increasing progressively and the fermentation of cereals, legumes, fruits and vegetable-based foods is becoming an important scientific research topic for the production of new probiotic products. In particular, legumes represent a possible alternative to protein foods from animal origins and an adequate fermentation substrate as they contain high amount of nutrients, such as proteins, carbohydrates, fibres, vitamins, and minerals, which are all useful to the growth and metabolic activity of certain microorganisms. This work focuses on the feasibility of developing a dry legume-based functional product using a fermentation process carried out on a 10% w/v navy bean suspension, in a lab-scale stirred batch reactor. After soaking and cooking dried navy beans, the fermentation tests performed on the resulting medium using Lactobacillus paracasei CBA L74 showed a maximum bacterial count of 10⁹ CFU/mL after 20 hours and a maximum lactic acid concentration of 1.9 g/L after 16 hours of process time. A freeze-drying process was performed on the fermented bean suspension, showing a 2-log microbial reduction and a bacterial viability in the resulting probiotic powder of 3.7 × 10⁸ CFU/g.     

稀土晶体材料研发现状与未来展望

介绍了稀土晶体的科学内涵,包括稀土晶体的概念、学科特色和分类。阐述了稀土晶体材料的研发现状,包括稀土磁学材料、光学材料、电学材料、催化材料、能源材料、合金材料以及稀土原料。指出中国已建成从稀土矿产勘探开采、选矿、萃取、分离、冶炼等稀土原材料生产技术到下游稀土结构与功能材料研发和工业生产体系,形成了全球门类最齐全、规模第一的稀土新材料产业体系,但是仍未系统掌握稀土高技术材料和器件领域的核心技术。针对创新引领能力不足、稀土资源高端利用能力不强等系列问题,中国还需要在基础科学研究、应用基础研究、产业发展、资源回收等方面进一步加强战略规划。     

Multicomponent bulk metal nitride (Nb1/3Ta1/3Ti1/3)N1−δ synthesis via reaction flash sintering and characterizations

In this research, near fully dense single phase bulk multicomponent transition metal nitride (Nb_1/3Ta_1/3Ti_1/3)N_1−δ has been successfully synthesized from mixed commercial powders of NbN, TaN and TiN via reaction flash sintering technique. This was performed with an applied pressure of ~ 35 MPa at 25°C under a constant DC electric field (~24-32 V/cm). The flash event, which is the abrupt increase in current (up to ~ 25.2 A/mm²) and temperature, occurred without preheating. The threshold power dissipation on the sample right before the flash is ~ 0.7 W/mm³. The formation of single phase (Nb_1/3Ta_1/3Ti_1/3)N_1−δ random solid solution and its compositional uniformity were confirmed by XRD and EDS, respectively. The effects of ball milling duration and limiting current density on phase formation were studied. Simulation based on Joule heating provides an estimate of the ultimate sample temperature of ~ 1850°C. Vickers hardness of the obtained (Nb_1/3Ta_1/3Ti_1/3)N_1−δ is 17.6 ± 0.6 GPa, which is comparable to similarly flash sintered ingredient binary nitrides of TaN and NbN. TGA in air shows that the oxidation resistance of (Nb_1/3Ta_1/3Ti_1/3)N_1−δ is better than that of TaN and NbN but inferior to TiN. The study demonstrates that reaction flash sintering can be a highly efficient technique for synthesizing bulk multicomponent ceramics for both material fundamental investigations and application development.     

Charge Transport Calculation along Two-Dimensional Metal/Semiconductor/Metal Systems

Two-dimensional transistors are promising candidates for the next generation of nanoscale devices. Like the other alternatives, they also encounter problems such as instability under standard condition (STP), low channel mobility, small band gaps, and difficulty to integrate metal contacts. The latter poses a great challenge since metal/semiconductor interface significantly affects the transistor‘s performance. Some of these obstacles can be solved by using two-dimensional transition metal di-chalcogenides (TMDC) materials. In this study, we performed charge transport calculation based on density functional theory (DFT) followed by wave dynamics to evaluate the performance of six two-dimensional TMDC metal/semiconductor/metal systems. Each semiconductor monolayer was laterally connected, at both ends to metal contacts consisting of VS₂ or FeS₂ monolayers. We found that charge transport was more efficient in systems containing a CrS₂ semiconductor monolayer compared to systems with MoS₂ or WS₂ as the semiconductor monolayer. The electronic characterization of the monolayer TMDC materials by DFT estimates well the trend in charge transport efficiency calculated using wave packet dynamics.     

Nickel cobalt oxide nanowires-modified hollow carbon tubular bundles for high-performance sodium-ion hybrid capacitors

Sodium-ion hybrid capacitors are a prospective energy storage device candidate that couples the superiorities of battery-type and capacitive storage mechanisms. In this study, we fabricate a composite of NiCo₂O₄ nanowires with carbon tubular bundles (CTBs) via a facile hydrothermal and annealing procedure. The density functional theory (DFT) calculations are performed to evaluate the bonding strength between the two components of the composite, the binding energy of the NiCo₂O₄ is calculated to be −0.952 J m⁻², indicating that the NiCo₂O₄ nanowires can be stabilized on both sides of the carbon tubular bundles, which leads to a good cycling performance. Moreover, the composite in this work exhibits a metallic property because of the introduction of carbon material. As expected, when used for sodium storage, the NiCo₂O₄/CTBs shows a high capacity of 298 mA h g⁻¹ at 1 A g⁻¹ and high capacity retention of 92% after 500 cycles, which are superior than the bare NiCo₂O₄ electrode. Consequently, the sodium-ion hybrid capacitor is also assembled with NiCo₂O₄/carbon tubular bundles and commercial activated carbon, which achieves high energy density of 99 Wh kg⁻¹ in a wide potential range from 0.5 V to 4.0 V.     

国内功能涂料的研究进展

介绍了国内功能涂料方面的研究进展,包括水性防火阻尼双功能涂料、低发射低反射涂料、电热涂料、长大型隧道用多功能纳米涂料、电磁波屏蔽涂料、智能控温涂料、氧化石墨烯/聚氨酯复合紫外光固化涂料、调湿抗菌涂料、隔热/耐磨透明涂料、太阳热反射涂料、转移涂料、自闭性聚合物水泥防水涂料、低VOC(挥发性有机物)常温固化氟碳涂料、水性硅藻内墙净化功能涂料、多功能净味绿色涂料、带湿带锈涂料、干粉质感涂料、抗碳化涂料、发光涂料、防涂鸦抗粘贴涂料等。     

A novel anions and cations co-doped strategy for developing high-performance cobalt-free cathode for intermediate-temperature proton-conducting solid oxide fuel cells

The sluggish activity of cathode at intermediate-temperature limits commercialization of proton-conducting solid oxide fuel cells (H-SOFCs). In this investigation, a novel cathode of Ba_0.95Ca_0.05Fe_0.85Sn_0.05Y_0.1O_2.9−δF_0.1 was successfully developed by co-doping of anion F and cations Ca, Sn, Y. We studied the effect of F⁻-doping on phase structure, electrical conductivity and electrochemical properties of the cell. Compared with Ba_0.95Ca_0.05Fe_0.85Sn_0.05Y_0.1O_3−δ, F⁻-doped Ba_0.95Ca_0.05Fe_0.85Sn_0.05Y_0.1O_3−δ exhibited higher conductivity. Composite cathode consisting of Ba_0.95Ca_0.05Fe_0.85Sn_0.05Y_0.1O_2.9−δF_0.1 and Sm_0.2Ce_0.8O_2−δ was applied in H-SOFCs with BaZr_0.1Ce_0.7Y_0.2O_3−δ electrolyte which achieves an encouraging performance with the maximum power density of 1050 mW cm⁻² and polarization resistance of 0.04 Ω cm² at 700 °C. The result of First-principles calculations based on spin-polarized Density Functional Theory shows that doping of F⁻ reduces the activation energy required for migration of oxygen ions. These results demonstrate that the anions and cations co-doped strategy can provide a new horizon for the cathode in H-SOFCs.     

Doping sp-hybridized B atoms in graphyne supported single cobalt atoms for hydrogen evolution electrocatalysis

Electrochemical water splitting to hydrogen is considered as a promising approach for clean H₂ production. However, developing highly active and inexpensive electrocatalysts is an important part of the hydrogen evolution reaction (HER). Herein, we present a multifaceted atom (sp²-and sp-hybridized boron) doping strategy to directly fine-modify the electronic structures of the active site and the HER performance by the density functional theory calculations. It is found that the binding strength between the Co atom and the B doped graphyne nanosheets can be enhanced by doping B atoms. Meanwhile, the Co@B₁-GY and Co@B₂-GY catalysts exhibit good thermodynamic stability and high HER catalytic activity. Interestingly, the Co@B₂-GY catalyst has an ideal HER performance with the ΔG_H* value of −0.004 eV. Moreover, the d-band center of the Co atoms is upshifted by the sp²-or sp-hybridized B dopants. The concentrations of the sp-hybridized B atoms have a positive effect on the electrons transformation of the Co atoms. The interaction between the H and Co atoms becomes strong with the increase of the concentrations of the sp-hybridized B atoms and thus the corresponding catalysts show sluggish HER kinetics. This investigation could provide useful guidance for the experimental groups to directly and continuously control the catalytic activity towards HER by precisely doping multifaceted atoms.