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Here, we present an EfficientNet-B0-based model to directly predict multiple properties of lithium manganese nickel oxides (LMNO) using their crystal structure images. The model is supposed to predict the energy above the convex hull, bandgap energy, crystal systems, and crystal space groups of LMNOs. In the last layer of the model, a linear function is used to predict the bandgap energy and energy above the convex hull, while a SoftMax function is used to classify the crystal systems and crystal space groups. In the test set, the percentages of coefficient of determination (R2) scores are 97.73% and 96.50% for the bandgap energy and energy above the convex hull predictions, respectively, while the percentages of accuracy are 99.45% and 99.27% for the crystal system and crystal space group classifications, respectively. The class saliency maps explain that the model pays more attention to the shape of the crystal lattices and gradients around the lattice region occupied by the larger ions. This work provides new insight into using an intelligent model to directly relate the crystal structures of LMNO materials with their properties.

This study investigates the impact of resonant acoustic powder mixing on the delay time of the W-KClO4-BaCrO4 (WKB) mixture and its potential implications for powder and material synthesis. Through thermal analysis, an inverse linear relationship was found between thermal conductivity and delay time, allowing us to use thermal conductivity as a reliable proxy for the delay time. By comparing the thermal conductivity of WKB mixtures mixed manually and using acoustic powder mixer, we found that acoustic powder mixing resulted in minimal deviations in thermal conductivity, proving more uniform mixing. Furthermore, DSC analysis and Sestak-Berggren modeling demonstrated consistent reaction dynamics with a constant activation energy as the reaction progressed in samples mixed using acoustic waves. These findings underscore the critical role of uniform powder mixing in enhancing the thermodynamic quality of the WKB mixture and emphasize the importance of developing novel methods for powder and material synthesis., Comment: 29 pages, 8 figures

Piezoresponse force microscopy (PFM) has been widely used for nanoscale analysis of piezoelectric properties and ferroelectric domains. Although PFM is useful because of its simple and nondestructive features, PFM measurements can be obscured by non-piezoelectric effects that could affect the PFM signals or lead to ferroelectric-like behaviors in non-ferroelectric materials. Many researches have addressed related technical issues, but they have primarily focused on vertical PFM. Here, we investigate significant discrepancies of lateral PFM signals between the trace and the retrace scans, which are proportional to the scan angle and the cantilever lateral tilting discrepancy. The discrepancies of PFM signals are analyzed based on intrinsic and extrinsic components, including out-of-plane piezoresponse, electrostatic force, and other factors. Our research will contribute to the accurate PFM measurements for visualization of ferroelectric in-plane polarization distributions., Comment: 38 pages, 18 figures

Here, we optimized the annealing temperature of HZO/TiN thin film heterostructure via multiscale analysis of remnant polarization, crystallographic phase, minimum ferroelectric domain size, and average grain size. We found that the remnant polarization was closely related to the relative amount of the orthorhombic phase whereas the minimum domain size was to the relative amount of the monoclinic phase. The minimum domain size was obtained at the annealing temperature of 500$^\cird$C while the optimum remnant polarization and capacitance at the annealing temperature of 600$^\circ$C. We conclude that the minimum domain size is more important than the sheer magnitude of remnant polarization considering the retention and fatigue of switchable polarization in nanoscale ferroelectric devices. Our results are expected to contribute to the development of ultra-low-power logic transistors and next-generation non-volatile memory devices., Comment: 28 pages, 11 figures, 1 table

Here, we correlate the nanoscale morphology and chemical composition of solid electrolyte interphases (SEI) with the electrochemical property of graphite-based composite electrodes. Using electrochemical strain microscopy (ESM) and X-ray photoelectron spectroscopy (XPS), changes of chemical composition and morphology (Li and F distribution) in SEI layers on the electrodes as a function of solid electrolyte contents are analyzed. As a result, we find a strong correlation between morphological variations on the electrode, Li and F distribution in SEI layer, and Coulomb efficiency. This correlation determines the optimum composition of the composite electrode surface that can maximize the physical and chemical uniformity of the solid electrolyte on the electrode, which is a key parameter to increase electrochemical performance in solid-state batteries., Comment: 35 pages, 13 figures

Artificially induced asymmetric tribological properties of ferroelectrics offer an alternative route to visualize and control ferroelectric domains. Here, we observe the switchable friction and wear behavior of ferroelectrics using a nanoscale scanning probe where down domains having lower friction coefficient than up domains can be used as smart masks as they show slower wear rate than up domains. This asymmetry is enabled by flexoelectrically coupled polarization in the up and down domains under a sufficiently high contact force. Moreover, we determine that this polarization-sensitive tribological asymmetry is universal across ferroelectrics with different chemical composition and crystalline symmetry. Finally, using this switchable tribology and multi-pass patterning with a domain-based dynamic smart mask, we demonstrate three-dimensional nanostructuring exploiting the asymmetric wear rates of up and down domains, which can, furthermore, be scaled up to technologically relevant (mm-cm) size. These findings establish that ferroelectrics are electrically tunable tribological materials at the nanoscale for versatile applications., Comment: 72 pages, 33 figures

Dendritic microstructures are ubiquitous in nature and are the primary solidification morphologies in metallic materials. Techniques such as x-ray computed tomography (XCT) have provided new insights into dendritic phase transformation phenomena. However, manual identification of dendritic morphologies in microscopy data can be both labor intensive and potentially ambiguous. The analysis of 3D datasets is particularly challenging due to their large sizes (terabytes) and the presence of artifacts scattered within the imaged volumes. In this study, we trained 3D convolutional neural networks (CNNs) to segment 3D datasets. Three CNN architectures were investigated, including a new 3D version of FCDense. We show that using hyperparameter optimization (HPO) and fine-tuning techniques, both 2D and 3D CNN architectures can be trained to outperform the previous state of the art. The 3D U-Net architecture trained in this study produced the best segmentations according to quantitative metrics (pixel-wise accuracy of 99.84% and a boundary displacement error of 0.58 pixels), while 3D FCDense produced the smoothest boundaries and best segmentations according to visual inspection. The trained 3D CNNs are able to segment entire 852 x 852 x 250 voxel 3D volumes in only ~60 seconds, thus hastening the progress towards a deeper understanding of phase transformation phenomena such as dendritic solidification.

The combustion delay mixture of tungsten (W), potassium perchlorate (KClO4), and barium chromate (BaCrO4), also known as the WKB mixture, has long been considered to be an integral part of military-grade ammunition. Despite its long history, however, their progressive reaction dynamics remains a question mark, especially due to the complex nature of their combustion reaction. As opposed to a one-step oxidation commonly observed in conventional combustions, the WKB mixture is associated with a multibody reaction between its solid-state components. To this end, the emergence of three combustion peaks, which we corresponded with disparate chemical reactions, was observed using thermogravimetric analysis on two separate WKB mixtures with differing mixture ratios. We applied the stepwise isoconversional method on each of the peaks to match the combustion chemistry it represents to the Sestak-Berggren model and computed the conceptual activation energy. Further plotting the logarithmic pre-exponential factor as a function of the reaction progress, we demonstrate a method of using the plot as an intuitive tool to understand the dynamics of individual reactions that compose multi-step chemical reactions. Our study provides a systematic approach in visualizing the reaction chemistry, thereby strengthening the analytical arsenal against reaction dynamics of combustion compounds in general., Comment: 10 pages, 5 figures, and 1 table

We imaged the topography of a silicon grating with atomic force microscopy (AFM) using different scan parameters to probe the effect of pixel pitch on resolution. We found variations in the measured step height and profile of the grating depending on scan parameters, with measured step width decreasing from 1300 to 108 nm and step height increasing from 172 to 184 nm when a pixel pitch in the scan axis decreased from 625 nm to 3.91 nm. In order to resolve the measurement anomaly of step width, we compared these values with step width and height of the same grating measured using scanning electron microscopy (SEM). The values obtained from SEM imaging were 187.3 nm +/- 6.2 nm and 116 nm +/- 10.4 nm, which were in good agreement with AFM data using a 3.91 nm of pixel pitch. We think that we need at least four pixels over the step width to avoid the measurement anomaly induced by the stick-slip or dragging of the tip. Our findings that RMS roughness varied less than 1 nm and converged at the value of 77.6 nm for any pixel pitch suggest that the RMS roughness is relatively insensitive to the pixel pitch., Comment: 11 pages, 3 figures

Here we quantitatively evaluate the early stages of mechanical and morphological changes of polished human enamel surfaces induced by soft drinks using atomic force microscopy. With an increase of the immersion time in soft drinks, we found a significant increase of surface roughness (Ra) and a considerable decrease of elastic modulus (E) of the enamel. The prismatic structure of enamel was clearly observed after a one-hour immersion in Coca-Cola, which shows its strong erosion effect. A high surface roughness of enamel results in a high chance of cavities due to easier bacterial adhesion on rougher surface, while a drastic deterioration of the mechanical properties of the enamel weakens its protection property. Our findings show the variation of enamel surface at the very beginning stage of etching process by acidic drinks, which can also be applicable to the etching mechanism of enamel surface by other sources., Comment: 17 pages, 4 figures, 1 table

Polymer composite electrolytes of Nafion and phosphotungstic acid (PWA) are fabricated and analyzed using electrochemical strain microscopy (ESM) and conductive atomic force microscopy (C-AFM) to visualize hydrophilic ion channels near the surface, which are composed of water and sulfonic acid groups. The results indicate that the fibrillar objects in ESM image, without significant changes in topography, are hydrophilic ion channels and additional ion channels formed by interaction between PWA and sulfonic groups in Nafion. In this study, the buried ion channels lying under the surface are probed as well as the inlet and outlet of the channels on the surface through combined use of ESM and C-AFM. The results further enhance the understanding of ionic conduction in composite polymer electrolytes in various fields., Comment: 13 pages, 3 figures

Multiferroic materials have driven significant research interest due to their promising technological potential. Developing new room-temperature multiferroics and understanding their fundamental properties are important to reveal unanticipated physical phenomena and potential applications. Here, a new room temperature multiferroic nanocomposite comprised of an ordered ferrimagnetic spinel LiFe5O8 (LFO) and a ferroelectric perovskite BiFeO3 (BFO) is presented. We observed that lithium (Li)-doping in BFO favors the formation of LFO spinel as a secondary phase during the synthesis of LixBi1-xFeO3 nanoceramics. Multimodal functional and chemical imaging methods are used to map the relationship between doping-induced phase separation and local ferroic properties in both the BFO-LFO composite ceramics and self-assembled nanocomposite thin films. The energetics of phase separation in Li doped BFO and the formation of BFO-LFO composites is supported by first principles calculations. These findings shed light on Li-ion role in the formation of a functionally important room temperature multiferroic and open a new approach in the synthesis of light element doped nanocomposites.

We have studied ferroelectricity and photovoltaic effects in atomic layer deposited (ALD) 40-nm thick SnTiO$_{x}$ films deposited directly onto p-type (001)Si substrate. These films showed well-saturated, square and repeatable hysteresis loops with remnant polarization of 1.5 $\mu$C/cm$^{2}$ at room temperature, as detected by out-of-plane polarization versus electric field (P-E) and field cycling measurements. A photo-induced enhancement in ferroelectricity was also observed as the spontaneous polarization increased under white-light illumination. The ferroelectricity exhibits relaxor characteristics with dielectric peak shifting from ca. T = 600 K at f = 1 MHz to ca. 500 K at 100 Hz. Moreover, our films showed ferroelectric photovoltaic behavior under the illumination of a wide spectrum of light, from visible to ultraviolet regions. A combination of experiment and theoretical calculation provided optical band gap of SnTiO$_{x}$ films which lies in the visible range of white light spectra. Our study leads a way to develop green ferroelectric SnTiO$_{x}$ thin films, which are compatible to semiconducting processes, and can be used for various ferroelectric and dielectric applications., Comment: 24 pages, 10 figures