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DOE OSTI2025

Structurally Frustrated Remeika Phases: Tolerance Factor and Non-Kramers’ Ion Effects

Quantum materials that are found on the verge of structural, magnetic, and electronic instabilities are deep reservoirs for exotic phenomena. Our criteria to study the reported Ln 5 Ru 6 Sn 18 (Ln = Gd, Tb) are guided by the tolerance factor for Remeika phases─a class of intermetallic compounds with the general formula A 3 M 4 X 13 (where A = rare-earth element, M = transition metal, and X = tetrel), which can be viewed as structural analogues of pseudoperovskites (4 × ABX 3 ), with one of the tetrel atoms occupying the A-site. We have grown single crystals, up to 0.5 cm on the largest facet, of Gd 5 Ru 6 Sn 18 (a = 13.8052(12) Å) and Tb 5 Ru 6 Sn 18 (a = 13.7825(9) Å), which we expect to be on the verge of a formation instability. Bulk magnetic, heat capacity, and electrical transport measurements reveal unusual behavior that originates from the trivalent Gd and Tb ions, with deviations from typical metallic behavior and magnetic ordering that is short-range or disrupted in some other way. Furthermore, to better understand these phenomena, single-crystal neutron diffraction is investigated, which reveals short-range correlations among the partially occupied Tb and Sn sublattices, with 3D-ΔPDF analysis supporting direction-dependent local order. Taken together, these measurements show the utility of using tolerance factors in identifying materials that are likely to exhibit complex phenomena and uncover environments where a formation instability may strongly impact emergent bulk magnetic and electronic phenomena.

36 MATERIALS SCIENCE↗

DOE OSTI2024

SBND Analysis using ML Reconstruction Chain

As part of the Short Baseline Neutrino (SBN) Program at Fermilab, the Short Baseline Near Detector (SBND) is positioned in the Booster Neutrino Beam (BNB) and explores neutrino-argon interactions with unprecedented statistics. SBND is a Liquid Argon Time Projection Chamber (LArTPC). Electrons produced through ionization drift toward three wire planes, providing signals that form 2D images of particle trajectories. I introduce the Scalable Particle Imaging using Neural Embeddings (SPINE) framework, which employs a Machine Learning (ML)-based 3D reconstruction using a series of neural networks. Here, we present SPINE’s reconstruction chain, analysis approaches, and results from our latest simulation samples.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Effect of 3D-printed surface textures on wear mechanism in 3-body abrasion of soil

This study systematically investigates the enhancement of wear resistance in 3D printed surface textures through both experimental and theoretical approaches. Three distinct surface morphologies (Smooth Surface, Surface with uniformly distributed Pits, and Surface with uniformly distributed Bumps) were fabricated using High-Impact Polystyrene, where the meso-scale textures were precisely controlled through the 3D printing process. Wear behavior was evaluated using a 3-body wear tester in an abrasive particle environment, analyzing the influence of surface textures under various operating conditions. Systematic wear tests revealed that optimally designed surface textures achieved a remarkable 77 % reduction in wear compared to the worst-performing sample. The wear mechanisms were comprehensively characterized through weight loss measurements, Scanning Electron Microscopy (SEM), and Energy Dispersive Spectroscopy (EDS) analyses, elucidating the surface morphology changes and their interaction with wear particles. Notably, the study identified how the geometric characteristics of surface textures influence the movement of wear particles and the distribution of contact stresses. Discrete element method simulations corroborated the experimental findings, providing theoretical validation for the enhanced wear resistance of the optimal structure. The high correlation between simulated wear patterns and experimental results validates the reliability of the proposed design methodology. In conclusion, these results demonstrate that 3D printed surface texturing offers a cost-effective and scalable approach to significantly improve wear resistance in engineering applications, presenting a practical alternative to conventional, high-cost surface engineering methods.

3-body abrasion↗

DOE OSTI2026

Ternary Phosphides Ba M 2 P 2 : Tailoring Crystal and Electronic Structures Enables Highly Efficient HER Electrocatalysis

Binary transition metal phosphides and their solid solutions have emerged as promising hydrogen evolution reaction (HER) catalysts. Although many research endeavors have adopted strategies to vary compositions to optimize catalytic performance, they mainly focus on binary structures, which represent only a small fraction of the abundant phase space of structure types among transition metal phosphides. Here, the largely unexplored class of ternary and multinary ordered phosphides in catalysis comprises two or more metals with quite different chemical nature, concealing the structure–property relationships essential for advancing catalyst design. Here, we explored phosphides crystallizing in one of the most abundant ordered intermetallic structure types, —the ThCr 2 Si 2 type, —where square nets of 3d transition metal M and P atoms are separated by layers of electropositive Ba cations. Four ternary BaM 2 P 2 (M = Fe, Fe/Cu, Fe/Ni, Ni) catalysts were synthesized and characterized. BaNi 2 P 2 showed high HER activity in acidic electrolyte, which required an overpotential, η 10 , of only 62 mV to drive current density j = –10 mA/cm 2 and high stability with a potential drop rate of 0.25 mV/h. BaNi 2 P 2 outperformed other Ni-based catalysts, such as Ni 2 P and Ni 5 P 4 . Notably, at current densities above –170 mA/cm 2 , BaNi 2 P 2 outperformed the standard Pt electrode measured under identical conditions. Electronic structure analysis revealed a volcano-type activity trend among the four BaM 2 P 2 catalysts based on their d-band center positions, highlighting the role of electropositive Ba cations in shifting the Ni-3d orbitals into an optimal position.

BaNi2P2↗

DOE OSTI2025

A competition between 2D and 3D magnetic orderings in novel mixed valent copper frameworks

Low-dimensional hybrid inorganic–organic frameworks exhibit high structural flexibility and allow for the inclusion of various magnetic and optically-active species into their host structures. The emergence of copper-based hybrid structures for various optical applications provides a promising foundation for exploring the integration of magnetic sublattices, paving the way for advancements in magneto-optical coupling and multifunctional materials. Herein, we introduce a novel class of hybrid copper frameworks with covalently-connected alternating magnetic 2D copper(II) formate and non-magnetic copper(I) bromide layers. The anionic framework is stabilized by A + cations to form ACu 5 Br 4 (COOH) 4 (A + = Na + , K + , Rb + , NH 4 + ) semiconductors (bandgaps 2.1–2.2 eV) with optical transitions suitable for optoelectronic applications. Comprehensive magnetometry studies show that ACu 5 Br 4 (COOH) 4 compounds exhibit low-dimensional 2D short-range antiferromagnetic order within the formate layers, characterized by strong exchange coupling (J/k B ∼ −100 K). Upon further temperature reduction, interactions between Cu(II) layers give rise to 3D long-range magnetic order at ∼40 K, despite the large (8.6–8.8 Å) spatial separation of the magnetic Cu(II) formate layers by nonmagnetic Cu(I)–Br bridging layers. This transition is further supported by electron paramagnetic resonance (EPR) spectroscopy. In conclusion, this study expands our understanding of low-dimensional hybrid frameworks and opens new avenues for the design of 2D multifunctional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Remote Power Distribution Prototyping for Bergoz ACCT

The objective of this project focuses on the design and construction of remote power distribution to the Bergoz ACCT amplifier module. Responsibilities included designing a prototype amplifier placeholder using SketchUp, 3D printing it using PrusaSlicer, and mounting the placeholder inside a junction box with 35 mm DIN rail. Wiring was run through a penetration in a wall inside the accelerator building to the Tevatron to keep all electronics outside the radioactive enclosure. A Power over Ethernet switch was set up for remote power distribution to the amplifier. This project ensures that the amplifier module can be effectively integrated and managed within Fermilab's infrastructure once it is procured.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2018

Lightweight, Durable, and Multifunctional Electrical Insulation Material Systems for High Voltage Applications

Newly developed multilayer structures of well-known polymer insulation materials significantly improved dielectric breakdown voltage, VB, or dielectric strength, K, if well-bonded, when compared to those of single material insulations or the commercial SOA systems, such as Teflon-Kapton-Teflon (TKT), at the same overall thickness. To date, the greatest improvement of the new structures from a few candidate materials, including various types of Kapton PIs and PFA or PET as bond layer (BL), was about 61% higher than that of the Kapton PI alone films, 40.1 vs. 24.9 kV, which was translated to 86.3% decrease in insulation thickness, thus significant volume and weight reduction of the final system. However, it was of interest to note that most improvements of the multilayer structures occurred at thicker overall thicknesses, above ~ 0.15 mm. Extensive analyses also showed that K of the multilayer structures increased with (i) decreasing individual layer thickness regardless of material type, (ii) increasing total accumulated thickness of PI or overall PI/BL ratio, and (iii) increasing number of interface or total number of layers, but only above the aforementioned overall thickness limit. Increases in VB of the multilayer structures were directly correlated with damage evolution and failure mode. With further material-design-process optimizations of the multilayer structures, it was expected to achieve other multifunctionalities, such as high partial discharge (PD) resistance, improved durability, EMI shielding, and high thermal dissipation in addition to high dielectric strength. These new structures can be used in various high voltage and high temperature applications, such as future hybrid or all electric aircraft wiring and power transmission as well as many other non-aerospace high power cables, electronic parts and components, printed circuit board, and so forth. The multilayer insulation system can be easily processed and manufactured with various conductor types via calendaring, compression-molding, stamping, laminating, vacuum-bagging and autoclaving, or 3D printing, even for complex 3-D components. Based on their unique structural configurations and potential capabilities, the new insulation system was identified as micro-multilayer multifunctional electrical insulation (MMEI). Patent application of the MMEI concept and current design configurations was filed for a 1-year provisional application (OAI-58834, Serial No.: 62/659,234), pending conversion to a U.S. utility application. This paper presents details of the MMEI structures, their dielectric performance analyses, potential mechanisms, and commercial scaleup feasibility assessment.

Electric aircrafts↗

NASA NTRS2018

Lightweight, Durable, and Multifunctional Electrical Insulation Material Systems for High Voltage Applications

Multifunctional↗

NASA NTRS1991

Electronic map interpretation in a dual-task context

The present experiment was designed to assess the extent to which spatial and verbal-analytic (VA) information processing resources are used in performing a simulated aircraft navigation task. Subjects were required to decide whether a 'match' or a mismatch' existed between a schematic 3D perspective forward field of view and a 2D top-down map. On dual-task trials, this navigation task was concurrently performed with either a VA side-task or with one of two tracking tasks. The data suggest that a VA strategy was most likely to be used when stimuli were simple or were mismatches, whereas a spatial mental rotation strategy was apparently used to confirm complex match stimuli. These results indicate that it may be possible to specify conditions wherein navigation is likely to compete for resources critical to other cockpit activities, such as aircraft control and communication.

Williams, Henry P.↗

DOE OSTI2024

Millimeter-Scale Exfoliation of hBN with Tunable Flake Thickness for Scalable Encapsulation

As a two-dimensional (2D) dielectric material, hexagonal boron nitride (hBN) is in high demand for applications in photonics, nonlinear optics, and nanoelectronics. Unfortunately, the high-throughput preparation of macroscopic-scale, high-quality hBN flakes with controlled thickness is an ongoing challenge, limiting device fabrication and technological integration. In this report we present a metal thin-film exfoliation method to prepare hBN flakes with millimeter-scale dimension, near-unity yields, and tunable flake thickness distribution from 1-7 layers, a substantial improvement over scotch tape exfoliation. The single crystallinity and high quality of the exfoliated hBN are demonstrated with optical microscopy, atomic force microscopy, Raman spectroscopy, and second harmonic generation. We further explore a possible mechanism for the effectiveness and selectivity based on thin-film residual stress measurements, density functional theory calculations, and transmission electron microscopy imaging of the deposited metal films. We find that the magnitude of the residual tensile stress induced by thin film deposition plays a key role in determining exfoliated flake thickness in a manner which closely resembles 3D semiconductor spalling. Lastly, we demonstrate that our exfoliated, large-area hBN flakes can be readily incorporated as encapsulating layers for other 2D monolayers. Altogether, this method brings us one step closer to the high throughput, mass production of hBN-based 2D photonic, optoelectronic, and quantum devices.

2D materials↗

DOE OSTI2025

3D Printing of Polyelectrolyte Complex-Integrated Photocurable Hydrogel Resins

In this study, we developed a photocurable hydrogel resin incorporating a polyelectrolyte complex (PEC) for 3D printing. Acrylamide-based monomers were formulated with varying PEC contents (0–15 wt %) in an aqueous KBr medium to fabricate patterned porous hydrogel structures. The morphology of printed hydrogels was characterized by field-emission scanning electron microscopy and energy-dispersive X-ray spectroscopy. Notably, the PEC5 and PEC10 formulations exhibited optimal thermal stability and compressive properties, attributed to the homogeneous distribution of PEC domains within the hydrogel matrix. Furthermore, dye adsorption experiments demonstrated excellent removal efficiency, highlighting the potential of PEC-containing hydrogels for environmental remediation applications, particularly in the treatment of dye-contaminated wastewater.

Yang, Jinchul [University of Tennesse Knoxville]↗

DOE OSTI2025

Time-resolved atomic-resolution Brownian tomography of single nanocrystals reveals size-dependent dynamics

Atomic-resolution structure identification of nanocrystals by graphene liquid cell electron microscopy (GLC-EM) has revealed that small, solubilized platinum nanocrystals consist of an ordered crystalline core surrounded by mobile surface atoms, which dissociate during oxidative etching, resulting in distinct temporal structural states. Requirements imposed by the 3D reconstruction algorithm limit the number of structural states that can be resolved. We introduce a regularized 3D reconstruction algorithm that exploits the redundancy inherent in the experimental data, allowing us to improve the time resolution. Our developments provide a comprehensive molecular picture at unprecedented spatial and temporal resolution of the nonlinear, linear, and fluctuating dynamic phenomena that single nanocrystals undergo during the GLC-EM experiment. We determined atomic structures of 66 temporal structural states, extracted from 15 time trajectories of individual nanocrystals. Large (478 to 698 atoms) and small (<300 atoms) nanocrystals show etching that preserves a stable core, whereas mid-sized (351 to 571 atoms) nanocrystals present dynamics that change the coordination of the core.

Meana-Pañeda, Rubén↗

NASA NTRS2018

Parameterizations of Chromospheric Condensations in dG and dMe Model Flare Atmospheres

The origin of the near-ultraviolet and optical continuum radiation in flares is critical for understanding particle acceleration and impulsive heating in stellar atmospheres. Radiative-hydrodynamic (RHD) simulations in 1D have shown that high energy deposition rates from electron beams produce two flaring layers at T approximately 10 (exp 4) K that develop in the chromosphere: a cooling condensation (downflowing compression) and heated non-moving (stationary) flare layers just below the condensation. These atmospheres reproduce several observed phenomena in flare spectra, such as the red-wing asymmetry of the emission lines in solar flares and a small Balmer jump ratio in M dwarf flares. The high beam flux simulations are computationally expensive in 1D, and the (human) timescales for completing NLTE models with adaptive grids in 3D will likely be unwieldy for some time to come. We have developed a prescription for predicting the approximate evolved states, continuum optical depth, and emergent continuum flux spectra of RHD model flare atmospheres. These approximate prescriptions are based on an important atmospheric parameter: the column mass (m(sub ref)) at which hydrogen becomes nearly completely ionized at the depths that are approximately in steady state with the electron beam heating. Using this new modeling approach, we find that high energy flux density (>F11) electron beams are needed to reproduce the brightest observed continuum intensity in IRIS data of the 2014 March 29 X1 solar flare, and that variation in m(sub ref) from 0.001 to 0.02 g cm (exp -2) reproduces most of the observed range of the optical continuum flux ratios at the peak of M dwarf flares.

Kowalski, Adam F.↗

DOE OSTI2024

Synchrotron‐source micro‐x‐ray computed tomography for examining butterfly eyes

Comparative anatomy is an important tool for investigating evolutionary relationships among species, but the lack of scalable imaging tools and stains for rapidly mapping the microscale anatomies of related species poses a major impediment to using comparative anatomy approaches for identifying evolutionary adaptations. We describe a method using synchrotron source micro-x-ray computed tomography (syn-μXCT) combined with machine learning algorithms for high-throughput imaging of Lepidoptera (i.e., butterfly and moth) eyes. Our pipeline allows for imaging at rates of ~15 min/mm 3 at 600 nm 3 resolution. Image contrast is generated using standard electron microscopy labeling approaches (e.g., osmium tetroxide) that unbiasedly labels all cellular membranes in a species-independent manner thus removing any barrier to imaging any species of interest. To demonstrate the power of the method, we analyzed the 3D morphologies of butterfly crystalline cones, a part of the visual system associated with acuity and sensitivity and found significant variation within six butterfly individuals. Despite this variation, a classic measure of optimization, the ratio of interommatidial angle to resolving power of ommatidia, largely agrees with early work on eye geometry across species. We show that this method can successfully be used to determine compound eye organization and crystalline cone morphology. Our novel pipeline provides for fast, scalable visualization and analysis of eye anatomies that can be applied to any arthropod species, enabling new questions about evolutionary adaptations of compound eyes and beyond.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Emergence of antiferromagnetic correlations and Kondolike features in a model for infinite layer nickelates

We report a determinant quantum Monte Carlo study of a two-band model, inspired by infinite-layer nickelates, focusing on the influence of interlayer hybridization between $3d_{x^{2}-y^{2}}$ orbitals derived from Ni (or Ni and O) in one layer and rare-earth (R) 5d orbitals in the other layer, hereafter the Ni and R layers, respectively. For a filling with one electron shared between the two layers on average, interlayer hybridization leads to “self-doped" holes in the Ni layer and the absence of antiferromagnetic ordering, but rather the appearance of spin-density and charge-density stripe-like states. As the interlayer hybridization increases, both the Ni and R layers develop antiferromagnetic correlations, even though either layer individually remains away from half-filling. For hybridization within an intermediate range, roughly comparable to the intralayer nearest-neighbor hopping t Ni , the model develops signatures of Kondo-like physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Aligning thermal and current quenches with a high density low-Z injection

The conventional approach for thermal quench (TQ) mitigation in a tokamak disruption is through a high- Z impurity injection that radiates away the plasma’s thermal energy before it reaches the wall. The downside is a robust Ohmic-to-runaway current conversion due to the radiatively clamped low post-thermal-quench electron temperature. An alternative approach is to deploy a low- Z (either deuterium or hydrogen) injection that aims to slow down the TQ, and ideally aligns it with the current quench (CQ). This approach has been investigated here via 3D MHD simulations using the PIXIE3D code. By boosting the hydrogen density, a fusion-grade plasma is dilutionally cooled at approximately the original pressure. Energy loss to the wall is controlled by a Bohm outflow condition at the boundary where the magnetic field intercepts a thin plasma sheath at the wall, in addition to Bremsstrahlung bulk losses. Robust MHD instabilities proceed as usual, while the collisionality of the plasma has been greatly increased and parallel transport is now in the Braginskii regime. The main conclusion of this study is that the decreased transport loss along open field lines due to a sufficient low- Z injection slows down the TQ rate to the order of 20 ms, aligned with the CQ timescale for a 15 MA ITER plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Wafer-scale waveguide sidewall roughness scattering loss characterization by image processing

Photonic integrated circuits (PICs) are vital for developing affordable, high-performance optoelectronic devices that can be manufactured at an industrial scale, driving innovation and efficiency in various applications. Optical loss of modes in thin film waveguides and devices is a critical measure of their performance. Thin film growth, lithography, masking, and etching processes are imperfect processes that introduce significant sidewall and top-surface roughness and cause dominating optical losses in waveguides and photonic structures. This roughness, as perturbations couple light from guided to far-field radiation modes, leads to scattering losses that can be estimated from theoretical models. Typically, with UV-based lithography, sidewall roughness is significantly larger than wafer-top surface roughness. Atomic force microscopy (AFM) imaging measurement gives a 3D and high-resolution roughness profile, but the measurement is inconvenient, costly, and unscalable for large-scale PICs and at wafer-scale. Here, we evaluate the sidewall roughness profile based on 2D high-resolution scanning electron microscope (SEM) imaging. We characterized the loss on two homemade nitride and oxide films on 3-inch silicon wafers with 12 waveguide devices on each and correlated the scattering loss estimated from a 2D image-based sidewall profile and theoretical Payne model. The lowest loss of guided fundamental transverse electric (TE 0 ) mode is found at 0.075 dB/cm at 633 nm across 24 devices, a record at visible wavelength. Our work shows 100% success (edge continuity span exceeding 95% of image width/height) in edge detection in image processing of all images to estimate autocorrelation function and optical mode loss. These demonstrations offer valuable insights into waveguide sidewall roughness and a comparison of experimental and 2D SEM image processing based loss estimations with applications in loss characterization at wafer-scale PICs.

Khurana, Mohit (ORCID:0000000207898672)↗

NASA NTRS2003

NASA Tech Briefs, July 2003

Topics covered include: Real-Time, High-Frequency QRS Electrocardiograph; Software for Improved Extraction of Data From Tape Storage; Radio System for Locating Emergency Workers; Software for Displaying High-Frequency Test Data; Capacitor-Chain Successive-Approximation ADC; Simpler Alternative to an Optimum FQPSK-B Viterbi Receiver; Multilayer Patch Antenna Surrounded by a Metallic Wall; Software To Secure Distributed Propulsion Simulations; Explicit Pore Pressure Material Model in Carbon-Cloth Phenolic; Meshed-Pumpkin Super-Pressure Balloon Design; Corrosion Inhibitors as Penetrant Dyes for Radiography; Transparent Metal-Salt-Filled Polymeric Radiation Shields; Lightweight Energy Absorbers for Blast Containers; Brush-Wheel Samplers for Planetary Exploration; Dry Process for Making Polyimide/ Carbon-and-Boron-Fiber Tape; Relatively Inexpensive Rapid Prototyping of Small Parts; Magnetic Field Would Reduce Electron Backstreaming in Ion Thrusters; Alternative Electrochemical Systems for Ozonation of Water; Interferometer for Measuring Displacement to Within 20 pm; UV-Enhanced IR Raman System for Identifying Biohazards; Prognostics Methodology for Complex Systems; Algorithms for Haptic Rendering of 3D Objects; Modeling and Control of Aerothermoelastic Effects; Processing Digital Imagery to Enhance Perceptions of Realism; Analysis of Designs of Space Laboratories; Shields for Enhanced Protection Against High-Speed Debris; Study of Dislocation-Ordered In(x)Ga(1-x)As/GaAs Quantum Dots; and Tilt-Sensitivity Analysis for Space Telescopes.

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