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At least 73 records · Page 4

Template Assisted Lithium Superoxide Growth for Lithium-Oxygen Batteries

Developing batteries with energy densities comparable to internal combustion technology is essential for a worldwide transition to electrified transportation. Li-O2 batteries are seen as the ‘holy grail’ of battery technologies since they have the highest theoretical energy density of all battery technologies. Current lithium-oxygen (Li-O2) batteries suffer from large charge overpotentials related to electronic resistivity of the insulating lithium peroxide (Li2O2) discharge product. One potential solution is the formation and stabilization of a lithium superoxide (LiO2) discharge intermediate that exhibits good electronic conductivity. However, LiO2 is reported to be unstable at ambient temperature despite its favorable formation energy at -1.0 eV/atom. In this paper, based on our recent work on the development of cathode materials for aprotic lithium oxygen batteries including two intermetallic compounds, LiIr3 and LiIr, that are found to form good template interfaces with LiO2, a simple goodness of fit R factor to gauge how well a template surface structure can support LiO2 growth is developed. The R factor is a quantitative measurement to calculate the geometric difference in the unit cells of specific Miller Index 2D planes of the template surface and LiO2. Using this as a guide, the R factors for LiIr3, LiIr, and La2NiO4+, are found to be good. This guide is attested by simple extension to other noble metal intermetallics with electrochemical cycling data including LiRh3, LiRh, and Li2Pd. Finally, the template concept is extended to main group elements and the R factors for LiO2 (111) and Li2Ca suggest that Li2Ca is a possible candidate for the template assisted LiO2 growth strategy.

Intermetallics↗

Quantum Theory of Surface Lattice Resonances

The collective interactions of nanoparticles arranged in periodic structures give rise to high‐ in‐plane diffractive modes known as surface lattice resonances. Although these resonances and their broader implications have been extensively studied within the framework of classical electrodynamics and linear response theory, a quantum optical theory capable of describing the dynamics of these structures, especially in the presence of material nonlinearities beyond ad hoc few‐mode approximations, is largely missing. To this end, we consider a lattice of metallic nanoparticles coupled to the electromagnetic field and derive the quantum input–output relations within the electric dipole approximation. As applications, we analyze coupling between the nanoparticle array and external quantum emitters, and show how the formalism extends to molecular optomechanics, where the high ‐factors of SLRs enable coupling to collective vibrational modes. We further consider arrays composed of saturable excitonic emitters, demonstrating how emitter nonlinearities can be used to switch the SLR condition between electronic transitions. Using a perturbative approach that accounts for population dynamics, we show how these effects can be probed in pump–probe experiments and give rise to nonlinear phase‐matching phenomena. Our work provides a microscopic framework for modeling SLRs interacting with quantum emitters without phenomenological descriptions of the electromagnetic environment.

molecular optomechanics↗

Spectral solar irradiance on inclined surfaces: A fast Monte Carlo approach

Estimating spectral plane-of-array (POA) solar irradiance on inclined surfaces is an important step in the design and performance evaluation of both photovoltaic and concentrated solar plants. This work introduces a fast, line-by-line spectral, Monte Carlo (MC) radiative transfer model approach to simulate anisotropic distributions of shortwave radiation through the atmosphere as photon bundles impinge on inclined surfaces. This fast Monte Carlo approach reproduces the angular distribution of solar irradiance without the undesirable effects of spatial discretization and thus computes detailed POA irradiance values on surfaces at any orientation and also when surfaces are subjected to the anisotropic ground and atmospheric scattering. Polarization effects are also easily incorporated into this approach that can be considered as direct numerical simulation of the physics involved. Here, we compare our Monte Carlo radiative transfer model with the most widely used empirical transposition model, Perez4, under various conditions. The results show that the Perez4 model reproduces the more detailed Monte Carlo simulations with less than 10% deviation under clear skies for all relevant surface tilt and azimuth angles. When optically thin clouds are present, observed deviations are larger, especially when the receiving surface is strongly tilted. Deviations are also observed for large azimuth angle differences between the receiving surface and the solar position. When optically thick clouds are present, the two models agree within 15% deviation for nearly all surface orientation and tilt angles. The overall deviations are smaller when compared with cases for optically thin clouds. The Perez4 model performs very well (6.0% deviation) in comparison with the detailed MC simulations for all cases, thus validating its widespread use for practical solar applications. When detailed atmospheric profiles and cloud optical properties are available, the proposed fast Monte Carlo radiative model reproduces accurate spectral and angular POA irradiance levels for various atmospheric and cloud cover conditions, surface orientations, and different surface and ground properties.

42 ENGINEERING↗

The Role of Surface Oxygen Vacancies in BiVO 4

Bismuth vanadate (BiVO 4 ) is a widely studied oxide in solar water splitting, known for its ease of synthesis, high charge extraction yields, and advantageous band alignment with water. We present a combined first-principles and experimental study of the electronic structure of the (010) surface of BiVO 4 aimed at disentangling the impact of the surface and bulk oxygen vacancies on the electronic structure and transport properties. We found that oxygen vacancies are deep donors at the surface as they are in the bulk; our calculations on defect and polaron formation energies suggest that, while polarons formed from oxygen vacancies in the bulk can contribute to conductivity, those at the surface likely do not. Our results also show that out-of-plane structural relaxations at the surface contribute to the relatively immobile nature of electron polarons derived from surface oxygen vacancies. The structural model derived from first-principles calculation was validated by comparing computed results with experimental measurements of single-crystal and epitaxially grown single-crystalline BiVO 4 samples. Finally, we also found a reasonably good agreement between our calculated and measured work functions for BiVO 4 samples with and without oxygen vacancies.

36 MATERIALS SCIENCE↗

Strain-controlled evolution of electronic structure indicating topological phase transition in the quasi-one-dimensional superconductor TaSe 3

In this work, we report the signature of a strain-controlled topological phase transition in the electronic structure of a quasione-dimensional superconductor TaSe 3 . Using angle-resolved photoemission spectroscopy and first-principles calculation, TaSe 3 is identified to be in a weak topological insulator phase which has topologically nontrivial surface states only at the allowed planes. Under uniaxial tensile strain, a Dirac point and the topological surface state emerge on the originally forbidden ($10\overline{1}$) plane, which demonstrates the transition to a strong topological insulator phase. Our results accomplish the experimental realization of possible topological insulating phases in TaSe 3 and highlight the possibility of coupling the superconductivity with two distinct topological insulating phases in a controllable manner.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Pt-Assisted Carbon Remediation of Mo2C Materials for CO Disproportionation

Using the CO disproportionation (Boudouard) reaction as a probe reaction, an in-depth analysis of temperature-programmed pulse response data shows that the addition of Pt to Mo2C mitigates deactivation of Mo active sites by acting as a carbon collector. CO2 production on Mo2C and Pt/Mo2C materials is dependent on both the activation energy and the CO surface concentration. Detailed plane-wave density functional theory calculations of the CO adsorption and disproportion reactions on Mo2C-supported Pt nanoparticles (NPs) are reported. The Mo2C was modeled by the ß-Mo2C (100) surface, and the Pt/Mo2C interface was modeled by the addition of 12 Pt atoms to the Mo2C (100) surface (12Pt@Mo2C). The potential energy surfaces of the Boudouard reaction were calculated on pure Mo2C, 12Pt@Mo2C, and Pt (111) surfaces. CO dissociation readily occurs on the Mo2C (100) surface, but not on the Pt (111) surface, with the former being exothermic and the latter being endothermic. At the Pt/Mo2C interface, CO dissociation is still exothermic, but with a larger energy barrier. The Boudouard reaction takes place on the Mo2C region, where CO2 is formed from a surface O atom dissociated from one CO molecule in reaction with another CO molecule, leaving one C atom on the surface. C adsorption is preferential on the Pt site in comparison to the Mo site. The supported Pt domains can collect the remaining C atoms, facilitating further CO2 formation on the active Mo sites. A Bader charge analysis shows that the surface metal-carbon bond is a mixture of covalent and ionic bonds, whereas the surface metal-oxygen bond is ionic. Electron localization function (ELF) and partial charge density calculations agree well with the Bader charge analysis. These computational results are consistent with experimental observations of the interaction of CO with Mo2C nanotube supported Pt domains in the transient regime under far from equilibrium conditions. The Boudouard reaction is an important side reaction, and the unexpected role found for Pt as a carbon collector, with Mo serving as a disproportionation site, provides a unique vantage point for understanding carbon and coke formation on catalytic materials.

Pt-assisted carbon remediation, Pt/Mo2C interface,↗

High-speed volumetric imaging of formaldehyde in a lifted turbulent jet flame using an acousto-optic deflector

The development of high-speed volumetric laser-induced fluorescence measurements of formaldehyde (CH 2 O-LIF) using a pulse-burst laser operated at a repetition rate of 100 kHz is presented here. A novel laser scanning system employing an acousto-optic deflector (AOD) enables quasi-4D CH 2 O-LIF imaging at a scan frequency of 10 kHz. The diagnostic capability of time-resolved volumetric imaging is demonstrated in a partially premixed DME/air lifted turbulent jet flame near the flame base. Simultaneous imaging of laser beam profiles is performed to account for the laser pulse energy fluctuation and laser sheet inhomogeneity. With the accurate registration of laser sheet positions, the volumetric reconstruction of CH 2 O-LIF signals is performed within a detection volume of 17.3 × 11.9 × 2.3 mm 3 with an average out-of-plane spatial resolution of 250μm. A surface detection algorithm with adaptive thresholding is used to determine the global maximum intensity gradient by calculating gradient percentiles. The flame topology characteristics are investigated by evaluating the 3D curvatures of CH 2 O surfaces. Curvatures calculated using 2D data systematically underestimate the full 3D curvature due to the lack of out-of-plane information. The inner surfaces near the turbulent fuel jet exhibit higher probabilities of large mean curvature than the outer surfaces. The saddle and cylindrical structures are dominant on both the inner and outer surfaces and the elliptic structures occur with lower probability. The results suggest that the damping of turbulent fluctuations by the temperature increase through the CH 2 O region reduces the curvature, but the local structure topology remains self-similar.

42 ENGINEERING↗

Spontaneous Cyclogenesis without Radiative and Surface-Flux Feedbacks

Tropical cyclones (TCs) are among the most intense and feared storms in the world. What physical processes lead to cyclogenesis remains the most mysterious aspect of TC physics. Here, we study spontaneous TC genesis in rotating radiative–convective equilibrium using cloud-resolving simulations over an f plane with constant sea surface temperature. Previous studies proposed that spontaneous TC genesis requires either radiative or surface-flux feedbacks. To test this hypothesis, we perform mechanism-denial experiments, in which we switch off both feedback processes in numerical simulations. We find that TCs can self-emerge even without radiative and surface-flux feedbacks. Although these feedbacks accelerate the genesis and impact the size of the TCs, TCs in the experiments without them can reach similar intensities as those in the control experiment. We show that TC genesis is associated with an increase in the available potential energy (APE) and that convective heating dominates the APE production. Overall, our result suggests that spontaneous TC genesis may result from a cooperative interaction between convection and circulation and that radiative and surface-flux feedbacks accelerate the process. Furthermore, we find that increasing the planetary rotation favors spontaneous TC genesis.

54 ENVIRONMENTAL SCIENCES↗

Planarization of p -GaN surfaces on MOCVD grown V-defect engineered GaN-based LEDs

The large polarization barriers between the quantum wells and quantum barriers in long-wavelength GaN-based light-emitting diodes (LEDs) inhibit their performance by requiring excess driving voltages to reach standard operating current densities. Lateral injection of carriers directly into quantum wells is required to circumvent this issue. V-defects are naturally occurring inverted hexagonal defects with semipolar {$10\bar{1}1$}-plane sidewalls generated on surface depressions from threading dislocations. LEDs engineered to intentionally generate V-defects below the active region of the LED can achieve lateral carrier injection through the V-defect sidewalls and have already been able to demonstrate world record wall-plug efficiencies for LEDs in the green-red wavelengths. V-defects can be enlarged during kinetically limited growth where the growth rate of the c-plane GaN is faster than that of their sidewalls, leaving them unfilled. We report on the metal organic chemical vapor deposition growth conditions required to fill in V-defects with p-GaN during epitaxial growth of the LED post the active region. Circular transmission length measurements of Pd/Au contacts processed on p-GaN surfaces with various amounts of unfilled V-defects showed no significant difference in their sheet resistance and specific contact resistance. J–V measurements of LEDs grown with varying unfilled V-defect densities showed no significant difference in the forward bias regime. However, in the reverse bias regime, catastrophic breakdown occurred at markedly lower voltages for samples with larger unfilled V-defect densities. This suggests that unfilled V-defects may act as hotspots for device failure, and planarizing LED surfaces may help prevent early degradation of LED devices.

Chemical vapor deposition↗

Antenna assemblies and antenna systems

Antenna assemblies and antenna systems are described. According to one aspect, a printed circuit board antenna system includes a dielectric substrate comprising first and second surfaces that are opposite to one another, first electrically conductive material of an antenna element adjacent to the first surface of the dielectric substrate, wherein the antenna element is configured to emit electromagnetic energy, and second electrically conductive material of a ground plane adjacent to the second surface of the dielectric substrate, wherein the ground plane is aligned with the antenna element and configured to reflect some of the electromagnetic energy in a direction towards the antenna element.

Grando, Maurio B.↗

Solvent and A-Site Cation Control Preferred Crystallographic Orientation in Bromine-Based Perovskite Thin Films

Preferred crystallographic orientation in polycrystalline films is desirable for efficient charge carrier transport in metal halide perovskites and semiconductors. However, the mechanisms that determine the preferred orientation of halide perovskites are still not well understood. In this work, we investigate crystallographic orientation in lead bromide perovskites. We show that the solvent of the precursor solution and organic A-site cation strongly affect the preferred orientation of the deposited perovskite thin films. Specifically, we show that the solvent, dimethylsulfoxide, influences the early stages of crystallization and induces preferred orientation in the deposited films by preventing colloidal particle interactions. Additionally, the methylammonium A-site cation induces a higher degree of preferred orientation than the formamidinium counterpart. We use density functional theory to show that the lower surface energy of the (100) plane facets in methylammonium-based perovskites, compared to the (110) planes, is the reason for the higher degree of preferred orientation. In contrast, the surface energy of the (100) and (110) facets is similar for formamidinium-based perovskites, leading to lower degree of preferred orientation. Furthermore, we show that different A-site cations do not significantly affect ion diffusion in bromine-based perovskite solar cells but impact ion density and accumulation, leading to increased hysteresis. Our work highlights the interplay between the solvent and organic A-site cation which determine crystallographic orientation and plays a critical role in the electronic properties and ionic migration of solar cells.

36 MATERIALS SCIENCE↗

Noncollinear magnetic configurations and substrate-mediated interactions in Mn trimers on the GaN (000$\bar{1}$) surface

Collinear and noncollinear calculations based on density functional theory are carried out to elucidate the magnetic ordering of Mn trimers on a GaN ($000\bar{1}$) substrate. These trimers had previously been observed in $3a \times 3a$ surface reconstructions through Mn deposition onto the N-polar face of wurtzite GaN($000\bar{1}$). In this work, we start off by studying the effect of spin orbit coupling for the case of monomers and dimers of Mn atoms on top of a GaN surface. Based on an effective spin Hamiltonian, we estimate the magnetic anisotropy energy (MAE) for those cases and found that it is four orders of magnitude weaker than the exchange magnetic coupling between Mn adatoms. In the Mn trimer case, the magnetic ground state has the Mn spins in-plane with the GaN surface in which the relative spin orientation within each trimer is noncollinear due to the competition between the two antiferromagnetic interactions that affect each Mn spin in the trimer, which leads to the found energy minimum with 120 degree angles between the spins. By exploring the nature and fundamental mechanisms for the magnetic interaction among the Mn trimers, we find that the surface states of the substrate play a key role, involving a Ruderman-Kittel-Kasuya-Yosida (RKKY)-type interaction. We report on an electron-mediated long-distance exchange coupling between localized magnetic moments on a GaN($000\bar{1}$) surface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Epitaxial Electrodeposition of Wide Bandgap Cuprous Bromide on Silver via a Silver Bromide Buffer Layer

Cuprous halides are an important class of wide bandgap p-type semiconductors used in opto-electronics. Cuprous bromide (CuBr) shows potential for short-wavelength devices due to a large exciton binding energy (108 meV) and near-ultraviolet bandgap (3.1 eV). However, the growth of high-quality epitaxial CuBr films by electrodeposition has remained a challenge. Here, we introduce a low-cost electrochemical procedure for producing epitaxial CuBr(111) on a Ag(111) substrate by a [111]-oriented silver bromide (AgBr) buffer layer. The AgBr buffer layer forms during the electrodeposition of the CuBr. The mismatch between CuBr(111) and AgBr(111) is –1.3%. A plausible mechanism for nucleation and growth of the epitaxial CuBr is proposed. X-ray techniques including high resolution X-ray diffraction and X-ray pole figures are used to determine the epitaxial relationship. CuBr(100) is also produced on a Ag(100) surface by a AgBr(100) buffer layer that is rotated in-plane 45° relative to the Ag(100) surface. In conclusion, this in-plane rotation reduces the lattice mismatch from +39.5% for an unrotated film to –1.4% for a 45° rotated film.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Microhardness Distribution of Long Magnesium Block Processed through Powder Metallurgy

Powder metallurgy is a popular method of making raw powders into specific shaped samples. However, the pressure distribution and the microhardness difference within the sample are nonnegligible and unclear when the sample is long or exceeds a specific size. In this study, the long magnesium blocks, with a ratio of about 2.8 between the sample height and the sample side length, are successfully synthesized under three uniaxial and two biaxial conditions. Then, the sample hardness values on the outer surface and the center plane are tested to study the microhardness distribution. The modified analytical expression indicates that the normal pressure exponentially decreases along the compression direction, which is consistent with the hardness distribution trend. Because higher pressure leads to a more compact arrangement of the powders, more metal bonds are formed after sintering. During the first pressing, the sidewall pressure makes the surface hardness higher. The secondary reverse compression mainly improves the bottom and core hardness due to the re-orientation and re-location of the powders. The obtained relationship between the applied pressure and the hardness distribution is instructive in predicting and improving the sample quality.

Wang, Jiaying↗

Birefringent waveplate and method for forming a waveplate having a birefringent metasurface

The present disclosure relates to a waveplate having a substrate forming an optic. The substrate may have an integral portion forming a plurality of angled columnar features on an exposed surface thereof. The plurality of angled columnar features may further be aligned parallel with a directional plane formed non-parallel to a reference plane, with the reference plane being normal to a surface of the substrate. The metasurface forms a birefringent metasurface.

Feigenbaum, Eyal↗

Deep Learning and Photogrammetric Reconstruction for Automated Crack Detection and Dimensional Measurement in Mining Operations

Surface crack detection and dimensional measurement at active mining sites present significant safety and operational challenges. Manual inspection methods are labor-intensive, spatially incomplete, and expose personnel to hazardous environments, while existing automated approaches have been developed primarily for concrete civil infrastructure and have not been validated on the complex, variable surfaces characteristic of mining environments. This dissertation presents an automated pipeline that integrates deep learning semantic segmentation with Structure-from-Motion photogrammetry to detect surface cracks and measure their aperture, length, and vertical displacement from standard RGB imagery acquired during routine Uncrewed Aerial Vehicle (UAV) survey operations, without requiring additional sensor hardware or manual measurement. The pipeline combines a U-Net architecture with an EfficientNet-B0 encoder, pretrained on the SDNET2018 concrete crack dataset and fine-tuned on a mining-specific dataset spanning laboratory concrete specimens, coal refuse impoundment embankments, and post-blast limestone quarry benches. Photogrammetric reconstruction is performed using COLMAP Structure-from-Motion and Multi-View Stereo, with crack segmentation masks projected into the reconstructed point cloud to enable three-dimensional vertical displacement measurement through local plane fitting and bimodal surface detection. The pipeline was validated across 36 controlled laboratory specimens at three imaging distances and four vertical displacement levels, achieving aperture measurement RMSE of 0.047 cm and R² of 0.954, and vertical displacement RMSE of 0.140 cm and R² of 0.966, against independent caliper measurements. Field application at a coal refuse impoundment in southwestern Pennsylvania detected 71 crack components across the embankment crest, with a dominant longitudinal crack exhibiting aperture values reaching 28 cm and a 95th percentile vertical displacement of 35.53 cm, consistent in magnitude and spatial distribution with simultaneously acquired LiDAR-derived estimates. Application across four post-blast limestone quarry bench datasets in California successfully characterized blast-induced fracture networks at ground sampling distances ranging from 0.59 to 1.23 cm/pixel, with detected crack geometries physically consistent with observable surface conditions at each site. The results demonstrate that deep learning-based crack detection and photogrammetric measurement can be integrated into routine UAV inspection workflows at mining sites, providing repeatable, scalable, and quantitative crack characterization across surface types, crack scales, and displacement magnitudes not previously addressed in the literature. The pipeline requires no dedicated surveying equipment beyond the UAV platforms already deployed at mine sites for survey and monitoring purposes, supporting practical adoption within existing operational workflows.

Crack detection, Dimensional Measurement↗

Effect of Ni deposition on CrI 3 monolayer: First-principles study

In our recent experimental work, we demonstrated that Ni thin film deposition can be used to tune the surface magnetic states in bulk CrI 3 . Here, we present the results of a computational study of Ni deposition on a CrI 3 monolayer. In particular, we compare structural, electronic, and magnetic properties of three different systems: a pristine CrI 3 monolayer, a CrI 3 monolayer with partial Ni coverage, and a CrI 3 monolayer with full Ni coverage. The corresponding cells used in our calculations are Cr 2 I 6 , Cr 2 I 6 Ni 1 , and Cr 2 I 6 Ni 3 . In Cr 2 I 6 Ni 1 , the Ni atom is positioned over the hollow site, which corresponds to the lowest energy configuration. In Cr 2 I 6 Ni 3 , the three Ni atoms are positioned over the single hollow site, and over the two Cr sites. Our calculations indicate that the partial coverage of CrI 3 monolayer with Ni retains the semiconducting nature of the parent compound, but results in a strong reduction of the energy band gap. At the same time, the full coverage of CrI 3 monolayer with Ni results in a metallic transition, with a highly spin-polarized (possibly half-metallic) electronic structure. The magnetic alignment of the CrI 3 monolayer with the deposited Ni is ferrimagnetic, due to the anti-aligned magnetic moments of Cr and Ni atoms. While the partial coverage of the CrI 3 monolayer with Ni has a moderate impact on the lattice parameter of the parent compound, full coverage by Ni results in a significant increase of the lattice constant. For both partial and full coverages, the lowest energy configuration corresponds to the Ni atoms being approximately aligned with the out-of-plane coordinate of the surface iodine layer. In addition, in the full coverage mode, the Cr layer exhibits a significant shift away from the Ni atoms, effectively “detaching” the Ni / I atomic layer from the rest of the cell.

2D magnetism↗

Morphology‐controlled synthesis of multi‐metal‐based spinel oxide nanocatalysts and their performance for oxygen reduction

Abstract We present a one‐pot colloidal synthesis method for producing monodisperse multi‐metal (Co, Mn, and Fe) spinel nanocrystals (NCs), including nanocubes, nano‐octahedra, and concave nanocubes. This study explores the mechanism of morphology control, showcasing the pivotal roles of metal precursors and capping ligands in determining the exposed crystal planes on the NC surface. The cubic spinel NCs, terminated with exclusive {100}‐facets, demonstrate superior electrocatalytic activity for the oxygen reduction reaction (ORR) in alkaline media compared to their octahedral and concave cubic counterparts. Specifically, at 0.85 V, (CoMn)Fe 2 O 4 spinel oxide nanocubes achieve a high mass activity of 23.9 A/g and exhibit excellent stability, highlighting the promising ORR performance associated with {100}‐facets of multi‐metal spinel oxides over other low‐index and high‐index facets. Motivated by exploring the correlation between ORR performance and surface atom arrangement (active sites), surface element composition, as well as other factors, this study introduces a prospective approach for shape‐controlled synthesis of advanced spinel oxide NCs. It underscores the significance of catalyst shape control and suggests potential applications as nonprecious metal ORR electrocatalysts.

Li, Can↗