Controlled Elemental Depth Profile in Sol–Gel-Derived PZT Films

Elemental depth profiles of PZT films prepared by two sol–gel formulations, differing in the zirconium precursor stabilization, were investigated by SIMS analysis. Early decomposition of the zirconium precursor yielded opposing gradients of zirconium and titanium, while simultaneous late decomposition of zirconium and titanium precursors provided profile uniformity. The gradients formed during initial crystallization are irreversible. Both types of films showed excellent hysteresis; however, uniform films exhibited a much higher dielectric constant, indicating superior piezoelectric properties. Non-uniform films displayed a complex CV pattern, consistent with an inhomogeneous structure. Finally, thermal decomposition of the individual metal precursors is crucial for controlling film uniformity.     

Crack redirection with thermal secondary loading

In the current paper crack redirection due to a strategic placing of a heat source in the vicinity of a crack tip is studied. Analysis suggests that for PMMA and considered temperature range the only factor responsible for the deviation of crack trajectory is thermal stress. The simulation of crack growth in PMMA under external tension and secondary heat loading shows that a moving heat source in the vicinity of a crack tip can serve as a pointer for the crack trajectory. In highly conductive materials, redirection can be possibly effected with low-power thermal dipoles.     

A visual analytics framework for spatio-temporal analysis and modelling

To support analysis and modelling of large amounts of spatio-temporal data having the form of spatially referenced time series (TS) of numeric values, we combine interactive visual techniques with computational methods from machine learning and statistics. Clustering methods and interactive techniques are used to group TS by similarity. Statistical methods for TS modelling are then applied to representative TS derived from the groups of similar TS. The framework includes interactive visual interfaces to a library of modelling methods supporting the selection of a suitable method, adjustment of model parameters, and evaluation of the models obtained. The models can be externally stored, communicated, and used for prediction and in further computational analyses. From the visual analytics perspective, the framework suggests a way to externalize spatio-temporal patterns emerging in the mind of the analyst as a result of interactive visual analysis: the patterns are represented in the form of computer-processable and reusable models. From the statistical analysis perspective, the framework demonstrates how TS analysis and modelling can be supported by interactive visual interfaces, particularly, in a case of numerous TS that are hard to analyse individually. From the application perspective, the framework suggests a way to analyse large numbers of spatial TS with the use of well-established statistical methods for TS analysis.     

Superior Thermoelectric Performance of Textured Ca3Co4−xO9+δ Ceramic Nanoribbons

Calcium cobaltite Ca₃Co_4−xO_9+δ (CCO) is a promising p-type thermoelectric (TE) material for high-temperature applications in air. The grains of the material exhibit strong anisotropic properties, making texturing and nanostructuring mostly favored to improve thermoelectric performance. On the one hand multitude of interfaces are needed within the bulk material to create reflecting surfaces that can lower the thermal conductivity. On the other hand, low residual porosity is needed to improve the contact between grains and raise the electrical conductivity. In this study, CCO fibers with 100% flat cross sections in a stacked, compact form are electrospun. Then the grains within the nanoribbons in the plane of the fibers are grown. Finally, the nanoribbons are electrospun into a textured ceramic that features simultaneously a high electrical conductivity of 177 S cm⁻¹ and an immensely enhanced Seebeck coefficient of 200 µV K⁻¹ at 1073 K are assembled. The power factor of 4.68 µW cm⁻¹ K⁻² at 1073 K in air surpasses all previous CCO TE performances of nanofiber ceramics by a factor of two. Given the relatively high power factor combined with low thermal conductivity, a relatively large figure-of-merit of 0.3 at 873 K in the air for the textured nanoribbon ceramic is obtained.     

Spatial generalization and aggregation of massive movement data

Movement data (trajectories of moving agents) are hard to visualize: numerous intersections and overlapping between trajectories make the display heavily cluttered and illegible. It is necessary to use appropriate data abstraction methods. We suggest a method for spatial generalization and aggregation of movement data, which transforms trajectories into aggregate flows between areas. It is assumed that no predefined areas are given. We have devised a special method for partitioning the underlying territory into appropriate areas. The method is based on extracting significant points from the trajectories. The resulting abstraction conveys essential characteristics of the movement. The degree of abstraction can be controlled through the parameters of the method. We introduce local and global numeric measures of the quality of the generalization, and suggest an approach to improve the quality in selected parts of the territory where this is deemed necessary. The suggested method can be used in interactive visual exploration of movement data and for creating legible flow maps for presentation purposes.     

Exploratory spatio-temporal visualization: an analytical review

Current software tools for visualization of spatio-temporal data, on the one hand, utilize the opportunities provided by modern computer technologies, on the other hand, incorporate the legacy from the conventional cartography. We have considered existing visualization-based techniques for exploratory analysis of spatio-temporal data from two perspectives: (1) what types of spatio-temporal data they are applicable to; (2) what exploratory tasks they can potentially support.The technique investigation has been based on an operational typology of spatio-temporal data and analytical tasks we specially devised for this purpose. The result of the study is a structured inventory of existing exploratory techniques related to the types of data and tasks they are appropriate for. This result is potentially helpful for data analysts—users of geovisualization tools: it provides guidelines for selection of proper exploratory techniques depending on the characteristics of data to analyze and the goals of analysis. At the same time the inventory as well as the suggested typology of tasks could be useful for tool designers and developers of various domain-specific geovisualization applications. The designers can, on the one hand, see what task types are insufficiently supported by the existing tools and direct their creative activities towards filling the gaps, on the other hand, use the techniques described as basic elements for building new, more sophisticated ones. The application developers can, on the one hand, use the task and data typology in the analysis of potential user needs, on the other hand, appropriately select and combine existing tools in order to satisfy these needs.     

Deformation Control During Thermal Treatment of Electrospun PbZr0.52Ti0.48O3 Nanofiber Mats

This paper focuses on the deformation origin of PbZr_0.52Ti_0.48O₃ (PZT) fiber mats obtained by electrospinning. The main cause of deformation of the green mats during heating was found to be a nonuniform relaxation of the stretched PVP polymer, due to nonuniform thermal decomposition of the Pb‐hexanoate in the fibers. This relaxation starts under 100°C, well below the polymer decomposition temperature. The shrinkage was found to accelerate above the polymer glass transition point, giving rise to an overall linear change of almost 50%. The “green” PZT mats were easily separated from the collector by first depositing a pure PVP sublayer on the collector. An optimal fabrication and slow multistep thermal treatment process that provides fiber mats with desired PZT phase and overcomes the nonuniform deformation is described.     

Enhanced transport properties of Sn-substituted proton-conducting BaZr0.8Sc0.2O3–δ ceramic materials

High-temperature proton conductors based on acceptor-doped barium zirconate exhibit excellent chemical stability in atmospheres containing CO₂ or H₂O. However, due to their refractory nature, these conductors have a low grain growth rate, which negatively affects the overall electrical conductivity. A possible strategy for increasing the ionic conductivity of zirconates lies in the partial substitution of Zr-ions with other isovalent dopants. In this work, we carried out systematic studies of the crystal structure, microstructure, hydration capacity, transport, and thermal properties of BaZr_0.8–xSn_xSc_0.2O_3–δ (x = 0, 0.1, and 0.2). According to X-ray powder diffraction and scanning electron microscopy data, all studied ceramic samples have a cubic perovskite structure, whose average grain size decreases with tin doping. It is found that the composition with x = 0.1 exhibits the highest values in terms of total, ionic, grain, and grain-boundary conductivities. The complex analysis of the obtained data shows that a low-level substitution of Zr⁴⁺- with Sn⁴⁺-ions is a competent approach for designing new proton-conducting electrolytes attractive for high-temperature applications.     

Conformational Flexibility and Local Frustration in the Functional States of the SARS-CoV-2 Spike B.1.1.7 and B.1.351 Variants: Mutation-Induced Allosteric Modulation Mechanism of Functional Dynamics and Protein Stability

Structural and functional studies of the SARS-CoV-2 spike proteins have recently determined distinct functional states of the B.1.1.7 and B.1.351 spike variants, providing a molecular framework for understanding the mechanisms that link the effect of mutations with the enhanced virus infectivity and transmissibility. A detailed dynamic and energetic analysis of these variants was undertaken in the present work to quantify the effects of different mutations on functional conformational changes and stability of the SARS-CoV-2 spike protein. We employed the efficient and accurate coarse-grained (CG) simulations of multiple functional states of the D614G mutant, B.1.1.7 and B.1.351 spike variants to characterize conformational dynamics of the SARS-CoV-2 spike proteins and identify dynamic signatures of the functional regions that regulate transitions between the closed and open forms. By combining molecular simulations with full atomistic reconstruction of the trajectories and the ensemble-based mutational frustration analysis, we characterized how the intrinsic flexibility of specific spike regions can control functional conformational changes required for binding with the host-cell receptor. Using the residue-based mutational scanning of protein stability, we determined protein stability hotspots and identified potential energetic drivers favoring the receptor-accessible open spike states for the B.1.1.7 and B.1.351 spike variants. The results suggested that modulation of the energetic frustration at the inter-protomer interfaces can serve as a mechanism for allosteric couplings between mutational sites and the inter-protomer hinges of functional motions. The proposed mechanism of mutation-induced energetic frustration may result in greater adaptability and the emergence of multiple conformational states in the open form. This study suggested that SARS-CoV-2 B.1.1.7 and B.1.351 variants may leverage the intrinsic plasticity of functional regions in the spike protein for mutation-induced modulation of protein dynamics and allosteric regulation to control binding with the host cell receptor.