Designing optical glasses by machine learning coupled with a genetic algorithm

Engineering new glass compositions have experienced a sturdy tendency to move forward from (educated) trial-and-error to data- and simulation-driven strategies. In this work, we developed a computer program that combines data-driven predictive models (in this case, neural networks) with a genetic algorithm to design glass compositions with desired combinations of properties. First, we induced predictive models for the glass transition temperature (T_g) using a dataset of 45,302 compositions with 39 different chemical elements, and for the refractive index (n_d) using a dataset of 41,225 compositions with 38 different chemical elements. Then, we searched for relevant glass compositions using a genetic algorithm informed by a design trend of glasses having high n_d (1.7 or more) and low T_g (500 °C or less). Two candidate compositions suggested by the combined algorithms were selected and produced in the laboratory. These compositions are significantly different from those in the datasets used to induce the predictive models, showing that the used method is indeed capable of exploration. Both glasses met the constraints of the work, which supports the proposed framework. Therefore, this new tool can be immediately used for accelerating the design of new glasses. These results are a stepping stone in the pathway of machine learning-guided design of novel glasses.     

Design,simulation, elaboration and luminescence of Tb3+-doped Ba0.84Gd0.16F2.16 fluoroaluminosilicate scintillating glass ceramics

Extensive researches on scintillators have been executed to satisfy the excellent radiation detection materials in broad applications. However, practical application of conventional scintillators is limited due to the limitations of high cost, time-consuming fabrication process and insufficient radioluminescence. Herein, high density precursor glass doped with Tb³⁺ was designed to absorb X-ray efficiently and produce green emission. Molecular dynamics simulation was used to simulate the phase separation process in melting process. Then, Tb³⁺-doped Ba_0.84Gd_0.16F_2.16 glass ceramics (GCs) with excellent structural and optical properties were elaborated by melt quenching technic and further heat treating. Their structural properties, photoluminescence (PL) and X-ray excited luminescence (XEL) were explored detailedly. The internal quantum efficiency of PL is 64 % in GCs. The XEL intensity is 192 % of that of Bi₄Ge₃O₁₂ (BGO) commercial scintillator. Our results suggest that Ba_0.84Gd_0.16F_2.16:Tb³⁺ GCs might have potential application in X-ray detection.     

Large domain-wall currents in epitaxial Au/BiFeO3/SrRuO3 thin-film capacitors with modulated oxygen vacancy and wall densities

Large domain wall (DW) conductivity in an insulating ferroelectric plays an important role in the future nanosensors and nonvolatile memories. However, the wall current was usually too small to drive high-speed memory circuits and other agile nanodevices requiring high output-powers. Here, a large domain-wall current of 67.8 μA in a high on/off ratio of ~4460 was observed in an epitaxial Au/BiFeO₃/SrRuO₃ thin-film capacitor with the minimized oxygen vacancy concentration. The studies from read current-write voltage hysteresis loops and piezo-response force microscope images consistently showed remaining of partially unswitched domains after application of an opposite poling voltage that increased domain wall density and wall current greatly. A theoretical model was proposed to explain the large wall current. According to this model, the domain reversal occurs with the appearance of head-to-head and tail-to-tail 180° domain walls (DWs), resulting in the formation of highly conductive wall paths. As the applied voltage increased, the domain-wall number increased to enhance the on-state current, in agreement with the measurements of current-voltage curves. This work paves a way to modulate DW currents within epitaxial Au/BiFeO₃/SrRuO₃ thin-film capacitors through the optimization of both oxygen vacancy and domain wall densities to achieve large output powers of modern domain-wall nanodevices.     

Influence of bio-clogging on permeability characteristics of soil

It is necessary to enhance the barrier performance of cutoff walls in order to improve the contamination control level, especially for reconstruction or expansion of existing landfill sites. This paper presents a comprehensive laboratory investigation on the synergistic effects of microorganisms and fibers on the hydraulic conductivity of silty sand to evaluate the applicability to the field condition as an alterative barrier material. Inside the soil, the added carbon fibers not only provided good biocompatibility, but also formed spatial three-dimensional network between soil particles to improve the bacterial adhesion that eventually caused 2–3 orders of magnitude decrease in soil permeability. The resistance of the biofilm to extreme conditions was tested by permeation with solutions of different salinity and pH values, and by subjecting specimens to various hydraulic gradients and soil conditions. Despite the microbial growth inhibition occurred at these conditions, however, biofilm can largely remain intact and continue to reduce k, which due to the gradual adaptation of microorganisms to the extreme environment and the gradual recovery of their activity. Results of these tests demonstrate that biofilm treatment may be a feasible technology for creating waste containment barriers in soil.     

Reversible formation-melting of nano-crystals in supercooled oxyfluoride germanate liquids

The nanocrystals play a critical role in generating and affecting functionalities of glass materials. Therefore, scientists have made considerable efforts in clarifying microscopic mechanisms of nanocrystal formation in glass to obtain the desired type of nanocrystals. However, the phase transitions of nanocrystals during heating have not been well understood. Here we report on a discovery of the reversible melting-formation of nanocrystals in an oxyfluoride germanate glass during heating-cooling circles. Using a differential scanning calorimetry (DSC), we detected a striking endothermic event at 925 K during heating, after the glass underwent a DSC upscan to a temperature between 925–986 K and subsequent cooling. Based on Raman spectroscopy, X-ray diffraction and transmission electron microscopy, the endotherm is attributed to the melting of nano-crystal BaGeF₆ (˜20 nm). An exothermal response was observed at 890 K during the DSC downscan, implying the re-formation of BaGeF₆ nano-crystals. This suggests that the melting-formation of BaGeF₆ nano-crystals is a typical first-order transition.     

Quaternäre Metall/Metalloxid‐Katalysatoren als Wandkatalysatoren in Mikroreaktoren für Power‐to‐Gas‐Applikationen mittels kombinatorischer Hochdurchsatzmethoden

Catalysts of quaternary composition have been prepared and tested for the Sabatier process. For catalyst syntheses the following techniques have been used: sol‐gel methods, wet impregnation and incipient wetness impregnation. The Sabatier reaction was carried out at temperatures between 520 K and 670 K, pressures of 15 bar and 30 bar using a mixture H₂:CO₂ of 4:1. Activity screening of the microscale wall catalysts was performed by a custom‐built 10‐fold parallel gas‐flow microreactor setup in sequential operating mode. To analyze the gas phase compositions GC‐FID was used.     

Behaviour of 54.4SiO2-13.7Na2O-1.7K2O-5.0CaO-12.4MgO-0.6Y2O3-11.3Al2O3-0.9B2O3 HT-SOFC glass sealant under oxidising and reducing atmospheres

The behaviour of the promising glass sealant 54.4SiO₂-13.7Na₂O-1.7K₂O-5.0CaO-12.4MgO-0.6Y₂O₃-11.3Al₂O₃-0.9B₂O₃ for solid oxide fuel cells (SOFCs) under SOFC operating conditions was studied. First, the kinetics of the crystallisation processes at the operating temperature (850 °C) was discussed (maximum exposure time of 1000 h), and the effect of crystallisation on the coefficient of thermal expansion (CTE) of the sealant was studied. Furthermore, the degradation processes at the interface of the glass sealant and functional SOFC materials (Crofer 22 APU, YSZ, and NiO(Ni)-YSZ) during exposure to 850 °C in oxidising and reducing atmospheres for 500 h were studied. The tests demonstrated good performance of the sealant studied and possibility of its application in SOFCs.     

Evolution of the structure and chemical composition of the interface between multi-component silicate glasses and yttria-stabilized zirconia after 40,000 h exposure in air at 800 °C

The chemical and structural stability of two commercial multicomponent silicate glasses (SCN and G6) in contact with yttria-stabilized zirconia (YSZ) was investigated after exposure times of up to 40,000 h in air at 800 °C. With exposure time, interfacial layers develop at the SCN-YSZ and G6-YSZ interfaces, which were characterized in detail using both quantitative chemical analysis and atomic-resolution imaging. At the SCN-YSZ interface, a Ca-Ba-Si-O reaction phase was found to grow by diffusion control. In G6-YSZ, Raman spectroscopy and electron microscopy revealed a disorganized interfacial reaction later between G6 and YSZ, and the occurrence of cubic to tetragonal to monoclinic phase transformations in YSZ. This microstructural evolution is discussed in terms of devitrification resistance of glass and diffusion processes at interfaces.     

高熔体流动速率薄壁注塑聚丙烯专用料的结构与性能分析

采用多种分析测试方法，对3类高熔体流动速率薄壁注塑聚丙烯（PP）专用料的熔融结晶性能、光学性能、分子量分布、力学性能、毛细管流变性能、热收缩性能进行了分析研究。结果表明，K1860与2种市售主流PP1、PP2各项性能相当，其中K1860分子量分布相对PP1、PP2较窄，弯曲性能、拉伸性能更优，可满足大型薄壁注塑制品的生产要求。