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At least 343 records · Page 19

Designing a validation experiment for radio frequency condensation

Abstract Theoretical studies have suggested that nonlinear effects can lead to ‘radio frequency (RF) condensation’, where an initially broad current profile can coalesce in islands when they reach sufficient width. In suitable conditions, RF condensation can ‘self-focus’ the driven current to the center of an island, improving stabilization efficiency and reducing control complexity. In unsuitable conditions, the effect can prematurely deplete the RF energy before it reaches the island center, impairing stabilization. It is predicted that the RF condensation effect can significantly impact reactor-scale tokamaks. This paper presents a set of simulations investigating the conditions under which RF condensation might be encountered in present-day tokamaks. For concreteness, the calculations use equilibrium reconstructions for two shots from DIII-D and AUG. The Current Condensation Amid Magnetic Islands (OCCAMI) simulation code has been used for this investigation. The code takes as its input a numerically specified axisymmetric EFIT equilibrium solution, and it perturbatively constructs a 3D field with an island embedded at the appropriate rational surface. In the OCCAMI code, the GENRAY code is used for ray tracing and for calculating the power deposition along a ray trajectory, and GENRAY is coupled self-consistently to a solution of the thermal diffusion equation in the island. The simulation results described in the paper illuminate the conditions required for experimental validation of the theory of RF condensation. The simulations also provide an explanation of why the effect was not noticed in experiments prior to the publication of theoretical papers on the subject.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Multimodal correlative imaging and modelling of phosphorus uptake from soil by hyphae of mycorrhizal fungi

Phosphorus (P) is essential for plant growth. Arbuscular mycorrhizal fungi (AMF) aid its uptake by acquiring P from sources distant from roots in return for carbon. Little is known about how AMF colonise soil pore-space, and models of AMF-enhanced P-uptake are poorly validated. We used synchrotron X-ray computed tomography to visualize mycorrhizas in soil and synchrotron X-ray fluorescence/X-ray absorption near edge structure (XRF/XANES) elemental mapping for P, sulphur (S) and aluminium (Al) in combination with modelling. We found that AMF inoculation had a suppressive effect on colonisation by other soil fungi and identified differences in structure and growth rate between hyphae of AMF and nonmycorrhizal fungi. Our results showed that AMF co-locate with areas of high P and low Al, and preferentially associate with organic-type P species over Al-rich inorganic P. We discovered that AMF avoid Al-rich areas as a source of P. Sulphur-rich regions were found to be correlated with higher hyphal density and an increased organic-associated P-pool, whilst oxidized S-species were found close to AMF hyphae. Increased S oxidation close to AMF suggested the observed changes were microbiome-related. Our experimentally-validated model led to an estimate of P-uptake by AMF hyphae that is an order of magnitude lower than rates previously estimated – a result with significant implications for the modelling of plant–soil–AMF interactions.

79 ASTRONOMY AND ASTROPHYSICS↗

Doping Effects on Multivalence States, Electronic Structure, and Optical Band Gap in LaCrO 3 under Varied Atmospheres: An Integrated Experimental and Density Functional Theory Study

Doping effects on the valence state, electronic structure, and optical band and the effects on electrical conductivity were studied on the doped lanthanum chromite (LaCrO 3 ) system. The specific compositions studied were La 1–x Ca x CrO 3 (LCCx), La 1–x Sr x CrO 3 (LSCx), and La 0.8 Sr 0.2 Cr 1–x Mn x O 3 (LSCMx) (0.1 ≤ x ≤ 0.4). The powders were synthesized using a modified Pechini sol–gel method, and the ceramic samples were densified using a reactive sintering method resulting in densities >96% theoretical. X-ray photoelectron spectroscopy (XPS) was completed to characterize the defect states and cationic valence compensation as a result of divalent (Ca 2+ or Sr 2+ ) and trivalent (Mn 3+ ) substitutions. XPS was completed for samples tested in oxidizing and reducing atmospheres (up to 1500 °C), which provided insights into the oxidation state transitions induced by the Ca 2+ and Sr 2+ dopants. The work notably demonstrated, for the first time, the oxidation/reduction transitions of Cr 4+ to Cr 3+ in Sr 2+ /Mn 3+ co-doped samples under reducing atmospheres. Reflectance UV–vis spectrophotometry optical band gap measurements were also completed for the same materials; a decrease in the optical band gap (2.81–3.12 eV) was shown with increased substitution, suggesting electronic structure modifications in the LaCrO 3 perovskite. Density functional theory calculations validated experimental trends, predicting a diminishing band gap with a rising dopant concentration. The transition in Cr oxidation states was attributed to the presence of divalent/trivalent cations. These findings contribute some insights into methods to tune the LaCrO 3 electrical properties for various low- and high-temperature applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hybrid Hydraulic-Electric Architecture (HHEA) for Mobile Machines (Final Report)

Traditionally, off-road mobile machines such as excavators and wheel loaders are primarily powered by hydraulics, and throttling valves are used to control their work circuits. In recent years, two general trends are towards more energy efficient systems and electrification. With electrification, both efficiency and control performance can be improved by the elimination of throttling losses and the use of high-bandwidth inverter control. Electrification is generally accomplished with Electro-hydraulic actuators (EHA) but they are limited to lower powered systems due to the high cost of electric machines capable of high power or high torque. This project proposes a new system architecture for off-road vehicles - Hybrid Hydraulic Electric Architecture (HHEA) to improve efficiency and control performance without requiring large electric machines. The widely applicable architecture combines hydraulic power and electric power in such a way that the majority of power is provided hydraulically while electric drives are used to modulate this power. In particular, HHEA utilizes multiple common pressure rails to transmit the majority of power and small electric machines to modulate the power. The energy-saving potential of the the HHEA has been validated for the work circuits of a variety of mobile machines, from small 5-ton excavators to medium sized 20-ton excavators and wheel loaders, and representative duty cycles to reduce energy input by 50-80% compared to the commercial state-of-art load-sensing systems. In addition, the corner power requirements of the electrical machines can be downsized by 85% compared to the EHA approach. Various tradeoff studies have also been conducted, including sensitivities to individual components performances, controllers, accumulator sizes, and variations of the system architecture etc. A control strategy has been developed to maintain or exceed the motion control precision compared to current systems. The motion control strategy consists of a nominal controller, based on a passivity-based backstepping design, and a transition controller, based on least-norn feedforward design. The nominal controller is used in between common pressure rail switches whereas the transition controller compensates for any disturbance that common pressure rail switchings inflict on the system. The control strategy has been experimentally validated on both a medium pressure (200bar) hardware-in-the-loop (HIL) testbed and a high pressure (300+bar) HIL testbed. An efficient and power-dense integrated electric-hydraulic machine consisting of an axial flux electric machine and a radial hydrostatic piston hydraulic machine has been designed, constructed and tested. The machine has an active material power density of 6.1kW/kg, a rated speed of 12500 RPM, and a design efficiency of 85%. This is among the highest power density electric machines using conventional materials. While the integrated machine was designed for modulating the hydraulic power within the HHEA, it can also be used in other applications.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Bayesian estimations of orientation distribution functions from small-angle scattering enable direct prediction of mechanical stress in anisotropic materials

Properties of soft materials are influenced by their anisotropic structuring under nonequilibrium fields. Although anisotropic structure-property relationships have been extensively explored theoretically, comparison to experiments requires determination of the microstructural orientation probability distribution function (OPDF) of microstructural elements. Small angle scattering (SAS) measurements encode information about the OPDF, but tools to navigate this connection are incomplete. Here, we develop and validate an explicit framework to link arbitrary OPDFs to SAS measurements. Specifically, we propose, validate, and apply a method, maximum a posteriori scattering inference (MAPSI), whereby the OPDF may be obtained from SAS measurements using a Bayesian estimation method. Using this method, we obtain estimates of the full 3D OPDF for two model semidilute fd-virus (rodlike) dispersions at concentrations that are approximately equal to and twice the overlap concentration. From the OPDF, we calculate its second and fourth moments and compare these to predictions for a dilute suspension of rigid rods and to a recent theory for semidilute suspensions. Finally, we use both the theoretical and measured moments to calculate the stress, both for dilute and semidilute suspensions. These predictions are not only compared to each other, but also to measured values of the shear stress, and point to new insights into the behavior of suspensions of highly elongated particles in the transition between dilute and semidilute behavior. We also use this new framework to provide perspective on the connection between scalar parameterizations of scattering and the OPDF that have frequently been used in the past. Here, the new tools developed in this work provide an unprecedented path toward experimental validation of dynamical theories of rodlike colloids and polymers, and for measurement of nonequilibrium structures and stresses of other complex fluids and soft materials with SAS.

36 MATERIALS SCIENCE↗

Self-consistent calculations of the electric charge, ion drag force, and the drift velocity of spherical grains using Langevin dynamics and comparisons against canonical experiments

We present trajectory simulation-based modeling to capture the interactions between ions and charged grains in dusty or complex plasmas. Our study is motivated by the need for a self-consistent and experimentally validated approach for accurately calculating the ion drag force and grain charge that determine grain collective behavior in plasmas. We implement Langevin dynamics in a computationally efficient predictor–corrector approach to capture multiscale ion and grain dynamics. Predictions of grain velocity, grain charge, and ion drag force are compared with prior measurements to assess our approach. The comparisons reveal excellent agreement to within ±20% between predicted and measured grain velocities [Yaroshenko et al., Phys. Plasmas 12, 093503 (2005) and Khrapak et al., Europhys. Lett. 97, 35001 (2012)] for 0.64, 1.25 μm grains at ∼20−500 Pa. Comparisons with the measured grain charge [Khrapak et al., Phys. Rev. E 72, 016406 (2005)] under similar conditions reveal agreement to within ∼20% as well. Measurements of the ion drag force [Hirt et al., Phys. Plasmas 11, 5690 (2004); IEEE Trans. Plasma Sci. 32, 582 (2004)] are used to assess the viability of the presented approach to calculate the ion drag force experienced by grains exposed to ion beams of well-defined energy. Excellent agreement between calculations and measurements is obtained for beam energies >10 eV, and the overprediction below 10 eV is attributed to the neglect of charge exchange collisions in our modeling. Along with critical assessments of our approach, suggestions for future experimental design to probe charging of and momentum transfer onto grains that capture the effect of space charge concentration and external fields are outlined.

Physics↗

Computational Imaging for Intelligence in Highly Scattering Aerosols (Final Report)

Natural and man-made degraded visual environments pose major threats to national security. The random scattering and absorption of light by tiny particles suspended in the air reduces situational awareness and causes unacceptable down-time for critical systems and operations. To improve the situation, we have developed several approaches to interpret the information contained within scattered light to enhance sensing and imaging in scattering media. These approaches were tested at the Sandia National Laboratory Fog Chamber facility and with tabletop fog chambers. Computationally efficient light transport models were developed and leveraged for computational sensing. The models are based on a weak angular dependence approximation to the Boltzmann or radiative transfer equation that appears to be applicable in both the moderate and highly scattering regimes. After the new model was experimentally validated, statistical approaches for detection, localization, and imaging of objects hidden in fog were developed and demonstrated. A binary hypothesis test and the Neyman-Pearson lemma provided the highest theoretically possible probability of detection for a specified false alarm rate and signal-to-noise ratio. Maximum likelihood estimation allowed estimation of the fog optical properties as well as the position, size, and reflection coefficient of an object in fog. A computational dehazing approach was implemented to reduce the effects of scatter on images, making object features more readily discernible. We have developed, characterized, and deployed a new Tabletop Fog Chamber capable of repeatably generating multiple unique fog-analogues for optical testing in degraded visual environments. We characterized this chamber using both optical and microphysical techniques. In doing so we have explored the ability of droplet nucleation theory to describe the aerosols generated within the chamber, as well as Mie scattering theory to describe the attenuation of light by said aerosols, and correlated the aerosol microphysics to optical properties such as transmission and meteorological optical range (MOR). This chamber has proved highly valuable and has supported multiple efforts inclusive to and exclusive of this LDRD project to test optics in degraded visual environments. Circularly polarized light has been found to maintain its polarization state better than linearly polarized light when propagating through fog. This was demonstrated experimentally in both the visible and short-wave infrared (SWIR) by imaging targets made of different commercially available retroreflective films. It was found that active circularly polarized imaging can increase contrast and range compared to linearly polarized imaging. We have completed an initial investigation of the capability for machine learning methods to reduce the effects of light scattering when imaging through fog. Previously acquired experimental long-wave images were used to train an autoencoder denoising architecture. Overfitting was found to be a problem because of lack of variability in the object type in this data set. The lessons learned were used to collect a well labeled dataset with much more variability using the Tabletop Fog Chamber that will be available for future studies. We have developed several new sensing methods using speckle intensity correlations. First, the ability to image moving objects in fog was shown, establishing that our unique speckle imaging method can be implemented in dynamic scattering media. Second, the speckle decorrelation over time was found to be sensitive to fog composition, implying extensions to fog characterization. Third, the ability to distinguish macroscopically identical objects on a far-subwavelength scale was demonstrated, suggesting numerous applications ranging from nanoscale defect detection to security. Fourth, we have shown the capability to simultaneously image and localize hidden objects, allowing the speckle imaging method to be effective without prior object positional information. Finally, an interferometric effect was presented that illustrates a new approach for analyzing speckle intensity correlations that may lead to more effective ways to localize and image moving objects. All of these results represent significant developments that challenge the limits of the application of speckle imaging and open important application spaces. A theory was developed and simulations were performed to assess the potential transverse resolution benefit of relative motion in structured illumination for radar systems. Results for a simplified radar system model indicate that significant resolution benefits are possible using data from scanning a structured beam over the target, with the use of appropriate signal processing.

58 GEOSCIENCES↗

Single-Walled Carbon Nanotubes with Confined Chalcogens as the Catalysts and Electrodes for Oxygen Reduction Reaction in Fuel Cells

The goal of this project is to synthesize and characterize a new non-metal electro-catalyst for oxygen reduction reaction (ORR) for fuel cell applications. The intended catalyst is a composite material composed of sulfur chains encapsulated in narrow diameter single-walled carbon nanotubes (S@SWNTs). S@SWNTs were successfully synthesized through sulfur vapor infusion method, and validated with Raman spectroscopy. However, the electrochemical analysis on the ORR catalytic activity of S@SWNTs indicated that it had low ORR catalytic activity. Our theoretical study based on density functional theory (DFT) revealed that the poor oxygen adsorption (low binding energy) on the surface of S@SWNTs was the bottleneck of the entire catalytic reaction. The focus of the project was subsequently pivoted to the development of a new non-noble metal ORR catalyst that could provide durability in acidic electrolyte. The hypothesis was to encapsulate small iron (Fe) clusters in SWNTs (Fe@SWNTs) can provide ORR electro-catalytic activity and long durability in acidic environment. DFT-based computational studies were carried out to explore the feasibility of the Fe@SWNTs catalyst. The theoretical study indicated that Fe@SWNTs indeed could catalyze the ORR with lower theoretical overpotential than platinum (Pt). However, its weaker bonding energy with oxygen was the bottleneck of the overall reaction. On the other hand, Fe clusters (composed of 7 Fe atoms) encapsulated in nitrogen-doped SWNTs (Fe 7 @N 4 WSNTs) showed proper oxygen adsorption by the Fe cluster and low theoretical overpotential of ORR. Comparing to the Fe single atom catalyst on N-doped SWNTs (Fe-N 4 SWNTs), which is one the best non-noble metal ORR catalysts reported in the literature, the Fe 7 @N 4 WSNTs showed lower overpotential and better resistance to acidic environment. Fe encapsulated N-doped SWNTs were synthesized with ferrocene as the Fe precursors through vapor infusion method, and experimental validate is underway. This study theoretically demonstrated the feasibility of a new type of non-noble metal electro-catalyst for ORR that could have high catalytic activity and long durability.

08 HYDROGEN↗

Inverse design of photonic surfaces via multi fidelity ensemble framework and femtosecond laser processing

We demonstrate a multi-fidelity (MF) machine learning ensemble framework for the inverse design of photonic surfaces, trained on a dataset of 11,759 samples that we fabricate using high throughput femtosecond laser processing. The MF ensemble combines an initial low fidelity model for generating design solutions, with a high fidelity model that refines these solutions through local optimization. The combined MF ensemble can generate multiple disparate sets of laser-processing parameters that can each produce the same target input spectral emissivity with high accuracy (root mean squared errors < 2%). SHapley Additive exPlanations analysis shows transparent model interpretability of the complex relationship between laser parameters and spectral emissivity. Finally, the MF ensemble is experimentally validated by fabricating and evaluating photonic surface designs that it generates for improved efficiency energy harvesting devices. Our approach provides a powerful tool for advancing the inverse design of photonic surfaces in energy harvesting applications.

97 MATHEMATICS AND COMPUTING↗

Atomic-Scale Structural Mapping of Active Sites in Monolayer PGM-Free Catalysts by Low-Voltage 4D-STEM

Two-dimensional (2D) materials have attracted a large amount of attention in both basic and applied fields, and scanning transmission electron microscopy (STEM) is often uniquely well-suited for characterizing the atomic-scale structure of these materials [1-4]. As a result, STEM is poised to significantly impact progress on platinum group metal (PGM)-free catalysts, which are currently under intense development to enable low-cost, commercially viable hydrogen fuel cells [5]. While recent advancements have resulted in fuel cell performance comparable to Pt catalysts by some measures [6], cell durability remains a significant challenge, limiting practical applications [7]. Catalytically active sites in PGM-free materials are proposed to be FeN4 complexes embedded in a graphene lattice (Fig. 1b) within layered or other larger materials, but this is still under debate largely due to the range of potential actives sites predicted by computational methods and lack of methods for directly validating these models [5]. Fundamental insights into the atomic structure and resulting degradation pathways of proposed active sites are therefore needed to fully understand and control cell performance and durability [6].2D materials typically make ideal samples for STEM, but those within PGM-free catalysts present additional challenges since these materials are often defect-rich, with a high density of edges, dopant atoms, etc., which significantly increase susceptibility to beam damage at standard operating voltages. This makes analysis of potential FeN4 active sites particularly challenging, since a large proportion of Fe exists at edge sites where beam-induced atomic displacements can prohibit high-resolution structural characterization [6]. Conventional dark-field imaging compounds this problem by producing less signal for a given dose and being less sensitive to light elements than dose-efficient phase contrast imaging techniques such as those enabled by four-dimensional (4D)-STEM [8-10] (Fig. 1a). Consequently, active site structural analysis is often left to methods such as low-resolution imaging combined with quantum chemical calculations [6], which hinders accurate determination of reaction and degradation mechanisms.Here, we demonstrate direct atomic-scale structural mapping of FeN4 sites by performing low-voltage 4D-STEM on a model PGM-free catalyst system with many exposed monolayer regions. To accomplish this, we pair a 30 keV aberration-corrected probe with a fast pixelated detector that has optimal performance at low beam voltages [11]. This enables us to simultaneously image light and heavy elements with high signal-to-noise by center-of-mass analysis (Fig. 1c) while minimizing beam-induced atomic displacements at sensitive sites. The monolayer nature of these materials additionally allows for experimental validation by direct comparison with multislice simulations [12] of model structures (Fig. 1d-e). This work demonstrates how low-voltage 4D-STEM will provide new insights into the atomic-scale structure and degradation mechanisms of active sites in PGM-free catalysts, facilitating the development of low-cost hydrogen fuel cells and other energy conversion technologies in the future [13].

Zachman, Michael↗

A Multi-Scale Computational Platform for Predictive Modeling of Corrosion in Al-Steel Joints (Final Report)

The research team proposed to develop innovative multi-scale models to predict corrosion and the resulting mechanical performances in aluminum-steel joints. The methods of joining considered are resistance spot welding, self-piercing riveting, and rivet-welding, all suitable for mass production applications. The multi-scale models integrate high throughput first-principle calculations based on density functional theory (DFT), high throughput calculation of phase diagrams (CALPHAD) modeling, and finite element method (FEM) simulations. These models are to be validated through laboratory experiments. Furthermore, the models are available as open source so as to enable scientists and engineers in the community to adapt and contribute to the development and application. The approaches rely on the research team’s extensive experience on the prediction of properties of individual phases at finite temperatures and variable compositions through DFT calculations, and our broad expertise on dissimilar material joining and their corrosion. The proposed computational framework enables high throughput computations for improved predictions of corrosion and the associated mechanical performance in dissimilar material joints, resulting in significant reduction in computational time needed by the current state-of-the-art methods. With the participation of researchers from three universities, an auto manufacturer, two manufacturing technology/equipment suppliers, and a software developer/vendor, the interdisciplinary research team applies the technical development on both phase-based modeling and laboratory experiments into the automobile body joining processes for validation and technology demonstration. The global cost of corrosion was estimated at about 3.4% of the global GDP in 2013. By using available corrosion control practices, it is estimated a saving between 15-35% of the cost of corrosion. In the U.S., more than $276 billion is spent repairing corrosion damage. Prediction of the corrosion and its impact on performance of the dissimilar material joints is critical for reducing the massive number of the current corrosion-based recalls for automobiles. Thus, the project goal is to develop models to enable predictive maintenance and end-of-life planning of multi-metal joints with risk of corrosion under different conditions such as exposure to high temperatures in summer and salt solutions in winter, quantified through its pH. An academia-industry consortium led by the University of Michigan and including Pennsylvania State University, University of Illinois Urbana-Champaign, University of Georgia, General Motors Company, Livermore Software Technology Corporation, and Optimal Process Technologies, LLC. created multi-scale models for prediction of corrosion in aluminum-steel joint structures such of them used in vehicle subassemblies – chassis and transmission systems. Starting from the first principle calculations, the team developed mathematical and data-driven models to predict the metallic components, which are formed during joining of two metals, for example aluminum and steel - a lightweight multilateral system which is currently used in more than 60% car bodies. These models were used for simulating chemical reactions that are happening when the joining metallic components are exposed to high temperatures and different pH values. The team was able to predict how the corrosion installs on the metallic components and how they lead to a sudden failure of components in cars. Newly developed machine learning algorithms combining Science, Technology, Engineering and Math disciplines, advanced finite element simulation and experimental validations have been integrated in a platform for prediction of the corrosion evolution and prediction the failure of joints under mechanical loadings and fatigue. Moreover, based on machine learning and inverse analysis, the team proposed solutions for designing new metallic alloys less susceptible to corrosion when joining multi-material assembles. An average of 4% error compared with experiments was achieved for the most common joints that are used in vehicle subassemblies.

36 MATERIALS SCIENCE↗

Universal Polarization Transformations: Spatial Programming of Polarization Scattering Matrices Using a Deep Learning‐Designed Diffractive Polarization Transformer

Abstract Controlled synthesis of optical fields having nonuniform polarization distributions presents a challenging task. Here, a universal polarization transformer is demonstrated that can synthesize a large set of arbitrarily‐selected, complex‐valued polarization scattering matrices between the polarization states at different positions within its input and output field‐of‐views (FOVs). This framework comprises 2D arrays of linear polarizers positioned between isotropic diffractive layers, each containing tens of thousands of diffractive features with optimizable transmission coefficients. After its deep learning‐based training, this diffractive polarization transformer can successfully implement N i N o = 10 000 different spatially‐encoded polarization scattering matrices with negligible error, where N i and N o represent the number of pixels in the input and output FOVs, respectively. This universal polarization transformation framework is experimentally validated in the terahertz spectrum by fabricating wire‐grid polarizers and integrating them with 3D‐printed diffractive layers to form a physical polarization transformer. Through this set‐up, an all‐optical polarization permutation operation of spatially‐varying polarization fields is demonstrated, and distinct spatially‐encoded polarization scattering matrices are simultaneously implemented between the input and output FOVs of a compact diffractive processor. This framework opens up new avenues for developing novel devices for universal polarization control and may find applications in, e.g., remote sensing, medical imaging, security, material inspection, and machine vision.

Optical neural networks↗

Harnessing High‐Throughput Computational Methods to Accelerate the Discovery of Optimal Proton Conductors for High‐Performance and Durable Protonic Ceramic Electrochemical Cells

Abstract The pursuit of high‐performance and long‐lasting protonic ceramic electrochemical cells (PCECs) is impeded by the lack of efficient and enduring proton conductors. Conventional research approaches, predominantly based on a trial‐and‐error methodology, have proven to be demanding of resources and time‐consuming. Here, this work reports the findings in harnessing high‐throughput computational methods to expedite the discovery of optimal electrolytes for PCECs. This work methodically computes the oxygen vacancy formation energy (E V ), hydration energy (E H ), and the adsorption energies of H 2 O and CO 2 for a set of 932 oxide candidates. Notably, these findings highlight BaSn x Ce 0.8‐x Yb 0.2 O 3‐δ (BSCYb) as a prospective game‐changing contender, displaying superior proton conductivity and chemical resilience when compared to the well‐regarded BaZr x Ce 0.8‐x Y 0.1 Yb 0.1 O 3‐δ (BZCYYb) series. Experimental validations substantiate the computational predictions; PCECs incorporating BSCYb as the electrolyte achieved extraordinary peak power densities in the fuel cell mode (0.52 and 1.57 W cm −2 at 450 and 600 °C, respectively), a current density of 2.62 A cm −2 at 1.3 V and 600 °C in the electrolysis mode while demonstrating exceptional durability for over 1000‐h when exposed to 50% H 2 O. This research underscores the transformative potential of high‐throughput computational techniques in advancing the field of proton‐conducting oxides for sustainable power generation and hydrogen production.

08 HYDROGEN↗

Direct Imaging of Hydrogen‐Driven Dislocation and Strain Field Evolution in a Stainless Steel Grain

Hydrogen embrittlement (HE) poses a significant challenge to the durability of materials used in hydrogen production and utilization. Disentangling the competing nanoscale mechanisms driving HE often relies on simulations and electron-transparent sample techniques, limiting experimental insights into hydrogen-induced dislocation behavior in bulk materials. This study employs in situ Bragg coherent X-ray diffraction imaging to track three-dimensional (3D) dislocation and strain field evolution during hydrogen charging in a bulk grain of austenitic 316 stainless steel. Tracking a single dislocation reveals hydrogen-enhanced mobility and relaxation, consistent with dislocation dynamics simulations. Subsequent observations reveal dislocation unpinning and climb processes, likely driven by osmotic forces. Additionally, nanoscale strain analysis around the dislocation core directly measures hydrogen-induced elastic shielding. These findings experimentally validate theoretical predictions and offer mechanistic insights into hydrogen-driven dislocation behavior. The quantified nanoscale phenomena serve as critical inputs for multiscale modeling frameworks to predict bulk material responses and accelerate the development of HE-resistant alloys.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Terahertz Chiral Metamaterials Enabling Broadband Polarization Conversion Using Polarization Guiding Effect

Polarization control plays a vital role in terahertz (THz) photonics, enabling a wide range of applications from imaging and spectroscopy to sensing and wireless communication. However, conventional polarization control methods at THz frequencies are limited by narrow operational bandwidths and excessive absorption losses. In this work, we present a broadband THz polarization control based on the polarization guiding effect. We design and fabricate a THz polarization rotator capable of rotating incident linear polarization by 90°. The device consists of 24 twistingly stacked silicon–air metagrating layers that introduce a large degree of form birefringence, with each metagrating layer being 280 µm thick and sequentially twisted by 3.75°. Numerical simulations using the Berreman 4 × 4 method predict broadband operation of the device. Experimental validation using THz time-domain spectroscopy confirms efficient and broadband 90° polarization rotation from 0.2 to 1.25 THz. Based on this concept, we further propose THz Q-plates for the generation of broadband structured vector beams with radial and azimuthal polarization states. This work offers a scalable, material-agnostic platform for advanced THz polarization manipulation and vector beam engineering, opening new pathways for next-generation THz photonic devices.

36 MATERIALS SCIENCE↗

Extremely Thin Perfect Absorber by Generalized Multipole Bianisotropic Effect

Symmetry breaking plays a crucial role in understanding the fundamental physics underlying numerous physical phenomena, including the electromagnetic response in resonators, giving rise to intriguing effects such as directional light scattering, supercavity lasing, and topologically protected states. Here, this work demonstrates that adding a small fraction of lossy metal (as low as 1 × 10 −6 in volume) to a lossless dielectric resonator breaks inversion symmetry (IS), thereby lifting its degeneracy, leading to a strong bianisotropic response. In the case of the metasurface composed of such resonators, this effect leads to unidirectional perfect absorption while maintaining nearly perfect reflection from the opposite direction. It has developed more general Onsager‐Casimir relations for the polarizabilities of particle arrays, taking into account the contributions of quadrupoles, which shows that bianisotropy is not solely due to dipoles, but also involves high‐order multipoles. The experimental validation demonstrates an extremely thin terahertz‐perfect absorber with a wavelength‐to‐thickness ratio of up to 25,000, where the material thickness is only 2% of the theoretical minimum thickness dictated by the fundamental limit. The findings can pave a new route to design devices for applications involving optical‐to‐heat conversion processes.

36 MATERIALS SCIENCE↗

Thickness-Dependent Thermal Conductivity and Phonon Mean Free Path Distribution in Single-Crystalline Barium Titanate

Nanosized perovskite ferroelectrics are widely employed in several electromechanical, photonics, and thermoelectric applications. Scaling of ferroelectric materials entails a severe reduction in the lattice (phonon) thermal conductivity, particularly at sub-100 nm length scales. Such thermal conductivity reduction can be accurately predicted using the information of phonon mean free path (MFP) distribution. The current understanding of phonon MFP distribution in perovskite ferroelectrics is still inconclusive despite the critical thermal management implications. Here, high-quality single-crystalline barium titanate (BTO) thin films, a representative perovskite ferroelectric material, are grown at several thicknesses. Using experimental thermal conductivity measurements and first-principles based modeling (including four-phonon scattering), the phonon MFP distribution is determined in BTO. The simulation results agree with the measured thickness-dependent thermal conductivity. The results show that the phonons with sub-100 nm MFP dominate the thermal transport in BTO, and phonons with MFP exceeding 10 nm contribute ≈35% to the total thermal conductivity, in significant contrast to previously published experimental results. The experimentally validated phonon MFP distribution is consistent with the theoretical predictions of other complex crystals with strong anharmonicity. This work paves the way for thermal management in nanostructured and ferroelectric-domain-engineered systems for oxide perovskite-based functional materials.

36 MATERIALS SCIENCE↗

Inverse Design of Photonic Surfaces via High throughput Femtosecond Laser Processing and Tandem Neural Networks

Abstract This work demonstrates a method to design photonic surfaces by combining femtosecond laser processing with the inverse design capabilities of tandem neural networks that directly link laser fabrication parameters to their resulting textured substrate optical properties. High throughput fabrication and characterization platforms are developed that generate a dataset comprising 35280 unique microtextured surfaces on stainless steel with corresponding measured spectral emissivities. The trained model utilizes the nonlinear one‐to‐many mapping between spectral emissivity and laser parameters. Consequently, it generates predominantly novel designs, which reproduce the full range of spectral emissivities (average root‐mean‐squared‐error < 2.5%) using only a compact region of laser parameter space 25 times smaller than what is represented in the training data. Finally, the inverse design model is experimentally validated on a thermophotovoltaic emitter design application. By synergizing laser‐matter interactions with neural network capabilities, the approach offers insights into accelerating the discovery of photonic surfaces, advancing energy harvesting technologies.

36 MATERIALS SCIENCE↗