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DOE OSTI2026

Purcell enhancement of directional edge photocurrent in a van der Waals self-cavity

Cavities provide a means to manipulate the optical and electronic responses of quantum materials by selectively enhancing light-matter interaction at specific frequencies and momenta. While cavities typically involve external structures, exfoliated flakes of van der Waals (vdW) materials can form intrinsic self-cavities due to their small finite dimensions, confining electromagnetic fields into plasmonic cavity modes, characterized by standing-wave current distributions. While cavity-enhanced phenomena are well-studied at optical frequencies, the impact of self-cavities on nonlinear electronic responses—such as directional photocurrent—remains largely unexplored, particularly in the terahertz regime, critical for emerging ultrafast optoelectronic technologies. Here, we report a self-cavity-induced Purcell enhancement of directional photocurrents in the vdW semimetal WTe 2 . Using ultrafast optoelectronic circuitry, we measured coherent near-field THz emission resulting from nonlinear photocurrents excited at the sample edges. We observed enhanced emission at finite frequencies, tunable via excitation fluence and sample geometry, which we attribute to plasmonic interference effects controlled by the cavity boundaries. We developed an analytical theory that captures the cavity resonance conditions and spectral response across multiple devices. Our findings establish WTe 2 as a bias-free, geometry-tunable THz emitter and demonstrate the potential of self-cavity engineering for controlling nonlinear, nonequilibrium dynamics in quantum materials.

condensed-matter physics↗

DOE OSTI2020

Vertically Aligned Single-Crystalline CoFe 2 O 4 Nanobrush Architectures with High Magnetization and Tailored Magnetic Anisotropy

Micrometer-tall vertically aligned single-crystalline CoFe 2 O 4 nanobrush architectures with extraordinarily large aspect ratio have been achieved by the precise control of a kinetic and thermodynamic non-equilibrium pulsed laser epitaxy process. Direct observations by scanning transmission electron microscopy reveal that the nanobrush crystal is mostly defect-free by nature, and epitaxially connected to the substrate through a continuous 2D interface layer. In contrast, periodic dislocations and lattice defects such as anti-phase boundaries and twin boundaries are frequently observed in the 2D interface layer, suggesting that interface misfit strain relaxation under a non-equilibrium growth condition plays a critical role in the self-assembly of such artificial architectures. Further, magnetic property measurements have found that the nanobrushes exhibit a saturation magnetization value of 6.16 μB/f.u., which is much higher than the bulk value. The discovery not only enables insights into an effective route for fabricating unconventional high-quality nanostructures, but also demonstrates a novel magnetic architecture with potential applications in nanomagnetic devices.

36 MATERIALS SCIENCE↗

DOE OSTI2022

A Vertically Resolved MSE Framework Highlights the Role of the Boundary Layer in Convective Self-Aggregation

Abstract Convective self-aggregation refers to a phenomenon in which random convection can self-organize into large-scale clusters over an ocean surface with uniform temperature in cloud-resolving models. Previous literature studies convective aggregation primarily by analyzing vertically integrated (VI) moist static energy (MSE) variance. That is the global MSE variance, including both the local MSE variance at a given altitude and the covariance of MSE anomalies between different altitudes. Here we present a vertically resolved (VR) MSE framework that focuses on the local MSE variance to study convective self-aggregation. Using a cloud-resolving simulation, we show that the development of self-aggregation is associated with an increase of local MSE variance, and that the diabatic and adiabatic generation of the MSE variance is mainly dominated by the boundary layer (BL; the lowest 2 km). The results agree with recent numerical simulation results and the available potential energy analyses showing that the BL plays a key role in the development of self-aggregation. Additionally, we find that the lower free troposphere (2–4 km) also generates significant MSE variance in the first 15 days. We further present a detailed comparison between the global and local MSE variance frameworks in their mathematical formulation and diagnostic results, highlighting their differences.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Intermetallic particle heterogeneity controls shear localization in high-strength nanostructured Al alloys

The mechanical behavior of two nanocrystalline Al alloys, Al-Mg-Y and Al-Fe-Y, is investigated with in-situ micropillar compression testing. Both alloys were strengthened by a hierarchical microstructure including grain boundary segregation, nanometer-thick amorphous complexions, carbide nanorod precipitates with sizes of a few nanometers, and submicron-scale intermetallic particles. The maximum yield strength of the Al-Mg-Y system is measured to be 950 MPa, exceeding that of the Al-Fe-Y system (680 MPa), primarily due to a combination of more carbide nanorods and more amorphous complexions. Both alloys exhibited yield strengths much higher than those of commercial Al alloys, and therefore have great potential for structural applications. However, some micropillar specimens were observed to plastically soften through shear banding. Post-mortem investigation revealed that intermetallic-free deformation pathways of a few micrometers in length were responsible for this failure. Further characterization showed significant grain growth within the shear band. The coarsened grains maintained the same orientation with each other, pointing to grain boundary mechanisms for plastic flow, specifically grain rotation and/or grain boundary migration. Here, the presence of intermetallic particles makes it difficult for both matrix and intermetallic grains to rotate into the same orientation due to the different lattice parameters and slip systems. Therefore, we are able to conclude that a uniform distribution of intermetallic particles with an average spacing less than the percolation length of shear localization can effectively prevent the maturation of shear bands, offering a design strategy for high-strength nanocrystalline Al alloys with both high strength and stable plastic flow.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Evidence for current suppression in superconductor–superconductor bilayers

Superconducting radio frequency (SRF) cavities, which are critical components in many particle accelerators, need to be operated in the Meissner state to avoid strong dissipation from magnetic vortices. For a defect-free superconductor, the maximum attainable magnetic field for operation is set by the superheating field, B sh , which directly depends on the surface current. In heterostructures composed of different superconductors, the current in each layer depends not only on the properties of the individual material, but also on the electromagnetic response of the adjacent layers through boundary conditions at the interfaces. Three prototypical bilayers [Nb 1–x Ti x N (50 nm)/Nb, Nb 1–x Ti x N (80 nm)/Nb, and, Nb 1–x Ti x N (160 nm)/Nb] are investigated here by depth-resolved measurements of their Meissner screening profiles using low energy muon spin rotation (LE-µSR). From fits to a model based on London theory (with appropriate boundary and continuity conditions), a magnetic penetration depth for the thin Nb 1–x Ti x N layers of λ Nb 1–x Ti x N = 182.5(31) nm is found, in good agreement with literature values for the bulk alloy. Using the measured λ Nb 1–x Ti x N , the maximum vortex-free field, B max , of the superconductor-superconductor (SS) bilayer structure was estimated to be 610(40) mT. The strong suppression of the surface current in the Nb 1–x Ti x N layer suggests an optimal thickness of ~ 1.4λ Nb 1–x Ti x N = 261(14) nm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Crystallographic structure of wild-type SARS-CoV-2 main protease acyl-enzyme intermediate with physiological C-terminal autoprocessing site

Abstract Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), the pathogen that causes the disease COVID-19, produces replicase polyproteins 1a and 1ab that contain, respectively, 11 or 16 nonstructural proteins (nsp). Nsp5 is the main protease (M pro ) responsible for cleavage at eleven positions along these polyproteins, including at its own N- and C-terminal boundaries, representing essential processing events for subsequent viral assembly and maturation. We have determined X-ray crystallographic structures of this cysteine protease in its wild-type free active site state at 1.8 Å resolution, in its acyl-enzyme intermediate state with the native C-terminal autocleavage sequence at 1.95 Å resolution and in its product bound state at 2.0 Å resolution by employing an active site mutation (C145A). We characterize the stereochemical features of the acyl-enzyme intermediate including critical hydrogen bonding distances underlying catalysis in the Cys/His dyad and oxyanion hole. We also identify a highly ordered water molecule in a position compatible for a role as the deacylating nucleophile in the catalytic mechanism and characterize the binding groove conformational changes and dimerization interface that occur upon formation of the acyl-enzyme. Collectively, these crystallographic snapshots provide valuable mechanistic and structural insights for future antiviral therapeutic development including revised molecular docking strategies based on M pro inhibition.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Bridging Scales to Model Reactive Diffusive Transport in Porous Media

Published by ECS. Two novel scale-bridging algorithms to model reaction-diffusion transport in porous media are presented. The algorithms are based on direct numerical simulations and couple the information of a micro-scale model, which accounts for the large field of view provided by micro X-ray computed tomography (X-ray CT), and a nano-scale model, which locally resolves transport in the fine structure extracted from nano X-ray CT. The micro-scale model is discretized in the through-plane direction into a 1D grid, where effective properties and internal boundaries are determined based on the results from the nano-scale model. The validated algorithms are used to examine transport of oxygen in precious group metal-free electrodes considering both zero- and first-order kinetics. Unlike conventional methods, the results show that the effective diffusivity is not a passive property but increases in regions where the reaction-rate coefficient is large. The proposed algorithms account for the multiscale coupling of reaction-diffusion transport and material microstructure, thus improving the predictions compared to conventional methods.

42 ENGINEERING↗

DOE OSTI2022

Cu and Ni Co-sputtered heteroatomic thin film for enhanced nonenzymatic glucose detection

Abstract In this work, we report a wafer-scale and chemical-free fabrication of nickel (Ni) and copper (Cu) heteroatomic Cu–Ni thin films using RF magnetron sputtering technique for non-enzymatic glucose sensing application. The as-prepared wafer-scale Cu–Ni thin films exhibits excellent electrocatalytic activity toward glucose oxidation with a 1.86 μM detection limit in the range of 0.01 mM to 20 mM range. The Cu–Ni film shows 1.3- and 5.4-times higher glucose oxidation activity in comparison to the Cu and Ni electrodes, respectively. The improved electrocatalytic activity is attributed to the synergistic effect of the bimetallic catalyst and high density of grain boundaries. The Cu–Ni electrodes also possessed excellent anti-interference characteristics. These results indicate that Cu–Ni heteroatomic thin film can be a potential candidate for the development of non-enzymatic glucose biosensor because of its chemical free synthesis, excellent reproducibility, reusability, and long-term stability.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

BSMV-mediated genome editing exhibits host-specific heritability: germline transmission in barley and somatic edits in Nicotiana benthamiana

Plant RNA virus–mediated guide RNA (gRNA) delivery represents a transformative advance in genome editing technologies. Unlike conventional transformation methods that rely on labor-intensive tissue culture and regeneration for each individual gRNA delivery, viral vectors can rapidly and systemically transmit gRNAs into pre-established Cas-expressing plants, providing an accelerated route for functional genomics and trait discovery directly in planta . However, key design parameters, including subgenomic promoter choice, transcript architecture, and their effects on viral fitness and editing outcomes, remain to be elucidated for most viral platforms. We developed five Barley stripe mosaic virus (BSMV) vectors, each with distinct subgenomic promoter elements to drive single gRNA expression. These were initially evaluated in Cas9-expressing transgenic Nicotiana benthamiana plants targeting the Phytoene desaturase ( PDS ) gene to compare their editing efficiencies. Single gRNAs expressed under the duplicated γb subgenomic promoter or when fused directly to the γb genome achieved the highest mutation frequencies (up to 90% at 60 days post-inoculation), whereas β1- and β2-driven sgRNAs produced delayed and reduced editing. Thus, promoter selection critically determines gRNA accumulation and the efficacy of BSMV-mediated genome editing. The top-performing design was then applied to Cas9-expressing barley ( Hordeum vulgare ) targeting HvCMF7 (conferring green-white variegation) and HvGW2.1 (impacts grain width and weight). BSMV spread systemically throughout barley, inducing somatic and heritable mutations at frequencies up to 100%, with virus-free edited progeny. In contrast, despite robust somatic editing in N. benthamiana, no heritable mutations were detected indicating species-dependent limitations in germline transmission. Our systematic comparison of subgenomic promoter architectures establishes clear design principles for optimizing viral vector–mediated delivery. Promoter choice and transcript structure critically shape editing efficiency and viral stability. The host-specific boundary for germline editing, defined by efficient heritable editing in barley but not N. benthamiana , highlights where BSMV offers advantages and where alternative vectors or hybrid strategies are required, guiding rational platform selection for diverse crop species and applications. Collectively, these findings establish BSMV as a promising next-generation vector for rapid, tissue culture–free, and transformation-independent genome editing in cereals and other recalcitrant monocots.

barley↗

DOE OSTI2025

Unveiling Atomistic Mechanisms Governing Additive Manufacturing Processability and Mechanical Behavior of a Refractory Complex Concentrated Alloy

Extending the concept of complex concentrated alloys (CCAs) to the refractory alloys (solidus temperature over 2000 °C) space potentially facilitates the design of lightweight structural alloys with service temperatures that exceed those of Ni and Co‐based alloys. However, the room and elevated temperature tensile properties of the current refractory‐CCAs (R‐CCAs) are inferior to those of the Ni/Co‐based alloys. Furthermore, the manufacturing scalability of R‐CCAs remains challenging, in that cracks are prevalent in all R‐CCAs when processed using near‐net shape manufacturing processes, such as fusion‐based additive manufacturing (F‐BAM). Still, mechanisms governing the poor F‐BAM processability of R‐CCAs remain unexplored. Here, to this end, this work unveils the atomistic mechanisms underlying F‐BAM process‐induced cracking in a NbTiTaMoHfZrC R‐CCA. The implications of light elements’ presence for intrinsic ductility and grain boundary cohesion, and subsequently for F‐BAM processability and mechanical behavior, are revealed. Leveraging the insights, we accomplish what is, to the best of the knowledge, the first instance of crack‐free F‐BAM processing of any R‐CCA. Additionally, the R‐CCA exhibits over 20% tensile ductility and ≈160 MPa tensile yield strength at 1200 °C. In addition to facilitating the design of lightweight R‐CCAs, findings enable scalable manufacturing of these ultra‐high temperature alloys for structural applications.

Refractory alloys↗

DOE OSTI2024

Ground Heat Flux Reconstruction Using Bayesian Uncertainty Quantification Machinery and Surrogate Modeling

Ground heat flux (G 0 ) is a key component of the land-surface energy balance of high-latitude regions. Despite its crucial role in controlling permafrost degradation due to global warming, G 0 is sparsely measured and not well represented in the outputs of global scale model simulation. In this study, an analytical heat transfer model is tested to reconstruct G 0 across seasons using soil temperature series from field measurements, Global Climate Model, and climate reanalysis outputs. The probability density functions of ground heat flux and of model parameters are inferred using available G 0 data (measured or modeled) for snow-free period as a reference. When observed G 0 is not available, a numerical model is applied using estimates of surface heat flux (dependent on parameters) as the top boundary condition. These estimates (and thus the corresponding parameters) are verified by comparing the distributions of simulated and measured soil temperature at several depths. Aided by state-of-the-art uncertainty quantification methods, the developed G 0 reconstruction approach provides novel means for assessing the probabilistic structure of the ground heat flux for regional permafrost change studies.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Berry phase in quantum field theory: Diabolical points and boundary phenomena

We study aspects of Berry phase in gapped many-body quantum systems by means of effective field theory. Once the parameters are promoted to spacetime-dependent background fields, such adiabatic phases are described by Wess-Zumino-Witten (WZW) and similar terms. In the presence of symmetries, there are also quantized invariants capturing generalized Thouless pumps. Consideration of these terms provides constraints on the phase diagram of many-body systems, implying the existence of gapless points in the phase diagram which are stable for topological reasons. We describe such diabolical points, realized by free fermions and gauge theories in various dimensions, which act as sources of "higher Berry curvature" and are protected by the quantization of the corresponding WZW terms or Thouless pump terms. Here, these are analogous to Weyl nodes in a semimetal band structure. We argue that in the presence of a boundary, there are boundary diabolical points---parameter values where the boundary gap closes---which occupy arcs ending at the bulk diabolical points. Consideration of the topological effective action for the parameters also provides some new checks on conjectured infrared dualities and deconfined quantum criticality in 2+1d.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

The Turbulent Pressure Spectrum Within the Roughness Sublayer of a Subarctic Forest Canopy

The turbulent static pressure spectrum E pp (k x ) as a function of longitudinal wavenumber k x in the roughness sublayer of forested canopies is of interest to a plethora of problems such as pressure transport in the turbulent kinetic energy budget, pressure pumping from snow or forest floor, and coupling between flow within and above canopies. Long term static pressure measurements above a sub-arctic forested canopy for near-neutral conditions during the winter and spring were collected and analyzed for three snow cover conditions: trees and ground covered with snow, trees are snow free but the ground is covered with snow, and snow free cover. In all three cases, it is shown that E pp (k x ) obeys the attached eddy hypothesis at low wavenumbers (1/δ < k x < 1/z) —with E pp (k x ) ∝ u$^4_*$k$^{-1}_x$ and Kolmogorov scaling in the inertial subrange at higher wavenumbers—with E pp (k x ) ∝ ϵ 4/3 k x -7/3 , where u * is the friction velocity at the canopy top, is the mean turbulent kinetic energy dissipation rate, z is the distance from the snow top, and is the boundary layer depth. The implications of these two scaling laws to the normalized root-mean squared pressure C p = o p /u$^2_*$ and its newly proposed logarithmic scaling with normalized wall-normal distance z/δ are discussed for snow covered and snow free vegetation conditions. The work here also shows that k$^{-1}_x$ the in the E pp (k x ) appears more extensive and robust than its longitudinal velocity counterpart.

Aslan, Toprak [Finnish Meteorological Inst., Helsi↗

DOE OSTI2021

Impact of Photon Recycling, Grain Boundaries, and Nonlinear Recombination on Energy Transport in Semiconductors

Energy carrier transport and recombination in semiconductors can be directly monitored with optical microscopy, revealing key insights into fundamental photophysics and informs efficient optoelectronic device design. Oftentimes, energy transport is measured by monitoring a time-resolved expanding carrier profile after optical excitation under a focused laser beam. Although this approach has gained widespread adoption, the presence of competing dynamic processes, such as diffusion and photon recycling, has made it difficult to accurately extract and understand important semiconductor properties. Here, we develop and apply a new framework for modeling energy transport in both excitonic and free carrier semiconductors. Here, we demonstrate that processes such as nonlinear recombination and photon recycling can have a significant impact on the apparent energy carrier profiles, especially for excitonic materials with short radiative lifetimes. Additionally, we find that film microstructure can lead to unique transport profiles that strongly depends on material boundary behavior and the difference between feature size and diffusion length. Here, these findings provide a deeper understanding of energy transport in semiconducting materials and provide new strategies for the design and optimization of electronic and optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Machine learning moment closure models for the radiative transfer equation I: Directly learning a gradient based closure

In this paper, we take a data-driven approach and apply machine learning to the moment closure problem for the radiative transfer equation in slab geometry. Instead of learning the unclosed high order moment, we propose to directly learn the gradient of the high order moment using neural networks. This new approach is consistent with the exact closure we derive for the free streaming limit and also provides a natural output normalization. Finally, a variety of benchmark tests, including the variable scattering problem, the Gaussian source problem with both periodic and reflecting boundaries, and the two-material problem, show both good accuracy and generalizability of our machine learning closure model.

Computer science↗

DOE OSTI2024

Atomic-Scale Scanning of Domain Network in the Ferroelectric HfO 2 Thin Film

Ferroelectric HfO 2 -based thin films have attracted much interest in the utilization of ferroelectricity at the nanoscale for next-generation electronic devices. However, the structural origin and stabilization mechanism of the ferroelectric phase are not understood because the film is typically nanocrystalline with active yet stochastic ferroelectric domains. Here, in this study, electron microscopy is used to map the in-plane domain network structures of epitaxially grown ferroelectric Y:HfO 2 films in atomic resolution. The ferroelectricity is confirmed in free-standing Y:HfO 2 films, allowing for investigating the structural origin for their ferroelectricity by 4D-STEM, high-resolution STEM, and iDPC-STEM. At the grain boundaries of <111>-oriented Pca2 1 orthorhombic grains, a high-symmetry mixed-(R3m, Pnm2 1 ) phase is induced, exhibiting enhanced polarization due to in-plane compressive strain. Nanoscale Pca2 1 orthorhombic grains and their grain boundaries with mixed-(R3m, Pnm2 1 ) phases of higher symmetry cooperatively determine the ferroelectricity of the Y:HfO 2 film. It is also found that such ferroelectric domain networks emerge when the film thickness is beyond a finite value. Furthermore, in-plane mapping of oxygen positions overlaid on ferroelectric domains discloses that polarization is suppressed at vertical domain walls, while it is active when domains are aligned horizontally with subangstrom domain walls. In addition, randomly distributed 180° charged domain walls are confined by spacer layers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Energy Exascale Computational Fluid Dynamics Simulations With the Spectral Element Method

Development and application of the open-source GPU-based fluid-thermal simulation code, NekRS, are described. Time advancement is based on an efficient kth-order accurate timesplit formulation coupled with scalable iterative solvers. Spatial discretization is based on the high-order spectral element method (SEM), which affords the use of fast, low-memory, matrix-free operator evaluation. Further, recent developments include support for nonconforming meshes using overset grids and for GPU-based Lagrangian particle tracking. Results of large-eddy simulations of atmospheric boundary layers for wind-energy applications as well as extensive nuclear energy applications are presented.

42 ENGINEERING↗

DOE OSTI2024

Tethered balloon measurements reveal enhanced aerosol occurrence aloft interacting with Arctic low-level clouds

Low-level clouds in the Arctic affect the surface energy budget and vertical transport of heat and moisture. The limited availability of cloud-droplet-forming aerosol particles strongly impacts cloud properties and lifetime. Vertical particle distributions are required to study aerosol–cloud interaction over sea ice comprehensively. This article presents vertically resolved measurements of aerosol particle number concentrations and sizes using tethered balloons. The data were collected during the Multidisciplinary drifting Observatory for the Study of Arctic Climate expedition in the summer of 2020. Thirty-four profiles of aerosol particle number concentration were observed in 2 particle size ranges: 12–150 nm (N 12−150 ) and above 150 nm (N >150 ). Concurrent balloon-borne meteorological measurements provided context for the continuous profiles through the cloudy atmospheric boundary layer. Radiosoundings, cloud remote sensing data, and 5-day back trajectories supplemented the analysis. The majority of aerosol profiles showed more particles above the lowest temperature inversion, on average, double the number concentration compared to below. Increased N 12−150 up to 3,000 cm −3 were observed in the free troposphere above low-level clouds related to secondary particle formation. Long-range transport of pollution increased N >150 to 310 cm −3 in a warm, moist air mass. Droplet activation inside clouds caused reductions of N >150 by up to 100%, while the decrease in N 12−150 was less than 50%. When low-level clouds were thermodynamically coupled with the surface, profiles showed 5 times higher values of N 12−150 in the free troposphere than below the cloud-capping temperature inversion. Enhanced N 12−150 and N >150 interacting with clouds were advected above the lowest inversion from beyond the sea ice edge when clouds were decoupled from the surface. Vertically discontinuous aerosol profiles below decoupled clouds suggest that particles emitted at the surface are not transported to clouds in these conditions. It is concluded that the cloud-surface coupling state and free tropospheric particle abundance are crucial when assessing the aerosol budget for Arctic low-level clouds over sea ice.

54 ENVIRONMENTAL SCIENCES↗