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At least 325 records · Page 18

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DOE OSTI2026

In-situ synchrotron X-ray investigation of phase evolution in gas atomized powder enabling manufacturing of nanoscale oxide-dispersion strengthened ferritic steels

Here, we present an investigation of Fe-14Cr-3W-0.4Y-0.4Zr-0.18Ti (wt.%) as a reduced-activation oxide-dispersion strengthened (ODS) ferritic steel, an alternative to the “14YWT” structural alloys designed for nuclear energy applications. Gas atomization reaction synthesis (GARS) was used to produce these Zr-modified powders with a non-equilibrium (metastable) phase that enable a heat treatment (delayed) route for producing nanoscale oxide-dispersion strengthening. In situ synchrotron X-ray diffraction and transmission electron microscopy were used to analyze phase evolution as a function of temperature and time, revealing formation of highly dispersed oxide nanoprecipitate phases at temperatures above those needed for powder consolidation and shaping of components. This would allow fabrication of net-shape parts using conventional powder-processing methods prior to thermal activation of a reaction producing nanocrystalline Y-(Ti, Zr)-O particles, with a size of 20 ± 7 nm. These results can inform processing of tubes, cladding, sheets, and plates for use in advanced fission and fusion reactors.

In-situ synchrotron X-ray diffraction↗

DOE OSTI2024

A Titanium-Based Metal–Organic Framework For Tandem Metallaphotocatalysis

Metal–organic frameworks (MOFs) have garnered substantial attention for their unique properties, such as high porosity and tunable structures, making them versatile for various applications. This paper constructs photoactive titanium–organic frameworks by combining Ti(IV) clusters and a bipyridine linker. The MOF is synthesized in situ through imine condensation, resulting in NU-2300. Subsequent ex situ nickel salt complexation results in NU-2300-Ni, which is then used for light-mediated carbon–heteroatom cross-couplings. The photophysical properties of the metallaphotocatalyst were investigated by UV-vis and EPR analysis, and both the Ti cluster and the bipyridine linker were found to contribute to successful catalysis, making it a tandem catalyst. The heterogeneous material retained its performance through five cycles of thioetherification. As a result, this work contributes not only to MOF synthetic strategies, but also to expanding MOF applications as recyclable, tandem metallaphotocatalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Strongly Confined Bismuth Antimonide Quantum Dots

Bismuth antimonide (Bi 1−x Sb x ) has emerged as a highly promising material for quantum applications due to its complex band structure. In this study, spherical Bi 1−x Sb x quantum dots (QDs), with a diameter of around 8 ± 2 nm, were successfully synthesized by pulsed laser ablation in liquids. The energy bandgap was determined at 2.02 ± 0.27 eV, which is significantly higher than the bulk value (∼0.025 eV). The strong confinement nature of the dots was confirmed by the Raman peak shifts. The chemical composition of the Bi 1−x Sb x QDs was measured to be around 77 ± 2 at. % of Bi and 23 ± 2 at. % of Sb. The colloid containing the Bi 1−x Sb x QDs was classified as highly stable, displaying a zeta potential of −38 ± 18 mV. Finally, the Bi 1−x Sb x QDs exhibited an electron spin resonance (ESR) signal at room temperature and at cryogenic temperature (4.2 K); consequently, revealing the presence of paramagnetic states.

Alloys↗

DOE OSTI2024

Direct observation of ultrafast cluster dynamics in supercritical carbon dioxide using X-ray Photon Correlation Spectroscopy

Supercritical fluids exhibit distinct thermodynamic and transport properties, making them of particular interest for a wide range of scientific and engineering applications. These anomalous properties emerge from structural heterogeneities due to the formation of molecular clusters at conditions above the critical point. While the static behavior of these clusters and their effects on the thermodynamic response functions have been recognized, the relation between the ultrafast cluster dynamics and transport properties remains elusive. By measuring the intermediate scattering function in carbon dioxide at conditions near the critical point with X-ray photon correlation spectroscopy, we directly capture the cross-over dynamics between 4 and 13 picoseconds, revealing the transition between ballistic and diffusive motion. Complementary analysis using large-scale molecular dynamics simulations reveals that this behavior arises from collisions between unbound molecules and clusters. This study provides direct evidence of the ultrafast momentum exchange between clusters, which has significant impact on transport properties, solvation processes, and reaction kinetics in supercritical fluids.

carbon capture and storage↗

DOE OSTI2026

Two-mode bosonic quoctit for high energy physics

In this work, we study a two-mode bosonic encoding of a quoctit inside a non-Abelian group-structured constellation of coherent states. This work is motivated by the importance of non-Abelian symmetry in particle physics and the desire to have transversal non-Abelian logical gates. We use the previously developed 2 T constellation of states used to encode a so-called 2 T qutrit. The fidelity of the 2 T quoctit is benchmarked against other bosonic qudits for different noise models and find it compare favorably when power constraints are considered. This paves the way for the construction of higher-dimensional qudits (e.g., a quicosotetrit with 2 T group structure) in bosonic systems with practical applications in quantum simulations of particle physics.

Kürkçüoglu, Doga Murat [Fermilab] (ORCID:000000031↗

DOE OSTI2025

Unified architecture for quantum lookup tables

Quantum access to arbitrary classical data encoded in unitary black-box oracles underlies interesting data-intensive quantum algorithms, such as machine learning or electronic structure simulation. The feasibility of these applications depends crucially on gate-efficient implementations of these oracles, which are commonly some reversible versions of the Boolean circuit for a classical lookup table. Here, we present a general parametrized architecture for quantum circuits implementing a lookup table that encompasses all prior work in realizing a continuum of optimal trade-offs between qubits, non-Clifford gates, and error resilience, up to logarithmic factors. Our architecture assumes only local 2D connectivity, yet recovers results, with the appropriate parameters, polylogarithmic error scaling. We also identify regimes, such as simultaneous sublinear scaling, in all parameters. These results enable tailoring implementations of the commonly used lookup table primitive to any given quantum device with constrained resources.

quantum circuits↗

DOE OSTI2025

Low leakage current in heteroepitaxial Al 0.7 Sc 0.3 N ferroelectric films on Ga N

Wurtzite ( Al , Sc ) N ferroelectrics are attractive for microelectronics applications due to their chemical and structural compatibility with wurtzite semiconductors, such as Ga N and ( Al , Ga ) N . However, the leakage current in epitaxial stacks reported to date should be reduced for reliable device operation. Here, we demonstrate low leakage current in epitaxial Al 0.7 Sc 0.3 N films on Ga N with well-saturated ferroelectric hysteresis loops that are orders of magnitude lower (i.e., 0.07 A cm − 2 ) than previously reported films (1–19 A cm − 2 ) having similar or better structural characteristics. We also show that, for these high-quality epitaxial ( Al , Sc ) N films, structural quality (edge and screw dislocations), as measured by diffraction techniques, is not the dominant contributor to leakage. Instead, the small leakage in our films is limited by thermionic emission across the interfaces, which is distinct from the large leakage due to trap-mediated bulk transport in the previously reported ( Al , Sc ) N films. To support this conclusion, we show that Al 0.7 Sc 0.3 N on lattice-matched In 0.18 Ga 0.82 N buffers with improved structural characteristics but higher interface roughness exhibit increased leakage characteristics. This demonstration of low leakage current in heteroepitaxial ( Al , Sc ) N films and understanding of the importance of interface barrier and surface roughness can guide further efforts toward improving the reliability of wurtzite ferroelectric devices. Published by the American Physical Society 2025

36 MATERIALS SCIENCE↗

DOE OSTI2026

Computationally designed coiled coil ‘bundlemers’ as model colloidal nanoparticles for solution assembly and materials design (Final Report)

As a collaborative team at the University of Delaware and the University of Pennsylvania, Kloxin, Pochan and Saven designed new biomimetic nanomaterials de novo, leveraging a variety of complementary areas of expertise: computational design of biopolymers (Saven at the University of Pennsylvania), and synthesis and characterization (Kloxin and Pochan at the University of Delaware). Overall activities included: sequence-specific peptide synthesis; covalent crosslinking; noncovalent assembly; site-specific functionalization; and nanostructural characterization using electron microscopy and solution-phase (x-ray and neutron) scattering. Using natural and non-natural amino acids, the team created modular, functional peptide building blocks for elaboration of new nanostructured materials. Ultimately, the development of robust peptide-based, building blocks provides tools for researchers to readily produce complex nanomaterial structures in a wide range of applications. The project had three, interconnecting goals in an effort to provide the broader scientific community with a new peptide-based paradigm for materials design and characterization. First, we further developed the coiled-coil bundle-based toolbox (otherwise known as the ‘bundlemer’ toolbox) via computational design with experimental bundle assembly verification. Second, we developed new uses of covalent interactions, in addition to desired physical (noncovalent) interactions, to assemble bundlemers into 1-D polymer chains with targeted chain rigidity, length, and dispersity. Thirds, we used the above designs to experimentally realize (physical or covalent) polymers to target the creation of liquid crystals or to realize interparticle assembly into nanoporous lattices. The close integration of the three groups was instrumental in success of the biomolecular materials design, formation, and understanding for future designs.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Advancing Detector R&D for High-Pressure Gaseous Argon TPCs in Precision Neutrino Physics

High-pressure gaseous argon time projection chambers (HPgTPCs) represent an emerging detector paradigm for neutrino physics, combining increased target density with the intrinsic tracking and low thresholds of gaseous detectors. This approach enables detailed reconstruction of exclusive final states, improved particle identification, and sensitivity to low-energy and rare processes — capabilities that are increasingly central to precision oscillation measurements and searches for beyond-the-Standard-Model signatures. This abstract presents an overview of ongoing detector R&D toward high-pressure gaseous argon TPC operation, with emphasis on micro-pattern gas detector (MPGD) charge amplification in argon-based mixtures. We report experimental characterization of triple-GEM structures at pressures relevant for neutrino applications, including studies of multiplication factor scaling, stability, and operational voltage envelopes across gas admixtures. Measurements performed at the TOAD and GORG test stands at Fermilab help define viable amplification and electronics noise regimes in conditions where higher density imposes stricter constraints on signal formation. These results provide essential input to the optimization of high-pressure gaseous argon detectors for future neutrino experiments, including near-detector concepts such as ND-GAr in DUNE Phase II near detector upgrade. More broadly, this program shows how dedicated detector R&D can expand the precision frontier in neutrino physics by enabling complementary reconstruction capabilities beyond conventional detectors.

McConnell, Brenna [Indiana U.] (ORCID:000900041138↗

DOE OSTI2025

Scale up production of carbon fibers from petroleum mesophase pitch

This work investigates the scale-up of pitch precursors for the carbon fiber market using mesophase pitch formulated and produced by Advanced Carbon Products Technologies’ (ACPT’s) patented mesophase pitch processing technology. Through use of its patented process, ACPT developed strategic materials by converting petroleum-based pitch into a high-value, low-cost, carbon-rich feedstock for carbon fiber and other materials critical to our national security. The team successfully developed processing criteria for the tailored mesophase pitch material that can be processed further into precursor and carbon fiber. Processability of the mesophase pitch into precursor and carbon fiber was demonstrated at scale. The resulting materials sequester the carbon that would otherwise be burned and released into the atmosphere, making this an environmentally friendly way to produce these materials in the United States.Pitch-based carbon fibers offer a promising pathway toward cost-effective, high-performance materials for structural and high-modulus composite applications; however, adoption has been limited by challenges in precursor processability and scale-up. In this work, tailored isotropic and mesophase petroleum-derived pitch materials were developed and evaluated for precursor and carbon fiber production through a collaborative effort between Oak Ridge National Laboratory (ORNL) and ACPT. Processing conditions were established at ORNL’s Carbon Fiber Technology Facility to enable stable melt-blowing of pitch-based precursors under continuous operation. Mesophase pitch precursor fibers were produced following oxidation and carbonization, corresponding to a diameter shrinkage of approximately 12%–13% and an estimated mass yield of about 75%–80%. Continuous melt-blowing steady-state operation was demonstrated over time, indicating robust process stability. Melt-blowing was achieved at throughput rates of approximately 20 lb/h⁻¹, validating the commercial viability of petroleum-derived pitch feedstocks for fiber production. Further studies are required to tailor carbon fiber microstructure and properties for specific composite applications.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2025

The influence of ambient light spectrum (LED, INC, CFL, Xenon…) on the efficiency of perovskite indoor photovoltaic solar cells for Internet of Things (IoT) applications

This record provides a numerical investigation of a MAGeI₃-based perovskite solar cell with the structure FTO/TiO₂/MAGeI₃/Spiro-OMeTAD, evaluated for both outdoor and indoor light-harvesting applications using the SCAPS-1D simulator. Device performance is analyzed under AM 1.5G sunlight and several artificial light sources, including LED, incandescent, compact fluorescent lamp (CFL), flashlight, and xenon illumination. The study reports initial and optimized power conversion efficiencies and examines the influence of absorber layer thickness and bandgap on device performance under different lighting conditions. The results highlight the potential of MAGeI₃-based perovskite solar cells for indoor energy harvesting and low-power Internet of Things (IoT) applications.

14 SOLAR ENERGY↗

DOE OSTI2024

A graph embedding‐based approach for automatic cyber‐physical power system risk assessment to prevent and mitigate threats at scale

Abstract Power systems are facing an increasing number of cyber incidents, potentially leading to damaging consequences to both physical and cyber aspects. However, the development of analytical methods for the study of large‐scale power infrastructures as cyber‐physical systems is still in its early stages. Drawing inspiration from machine‐learning techniques, the authors introduce a method inspired by the principles of graph embedding that is tailored for quantitative risk assessment and the exploration of possible mitigation strategies of large‐scale cyber‐physical power systems. The primary advantage of the graph embedding approach lies in its ability to generate numerous random walks on a graph, simulating potential access paths. Meanwhile, it enables capturing high‐dimensional structures in low‐dimensional spaces, facilitating advanced machine‐learning applications, and ensuring scalability and adaptability for comprehensive network analysis. By employing this graph embedding‐based approach, the authors present a structured and methodical framework for risk assessment in cyber‐physical systems. The proposed graph embedding‐based risk analysis framework aims to provide a more insightful perspective on cyber‐physical risk assessment and situation awareness for power systems. To validate and demonstrate its applicability, the method has been tested on two cyber‐physical power system models: the Western System Coordinating Council (WSCC) 9‐Bus System and the Illinois 200‐Bus System , thereby showing its advantages in enhancing the accuracy of risk analysis and comprehensiveness of situational awareness.

Sun, Shining↗

DOE OSTI2025

Discovery and Synthesis of a Family of Boride Altermagnets

Borides are a rich material family. To push the boundaries of borides’ properties and applications into broader fields, we have conducted systematic theoretical and experimental searches for synthesizable phases in ternary borides TM 2 B 2 (T = 3d, M = 4d/5d transition metals). We find that TM 2 B 2 in the FeMo 2 B 2 -type and CoW 2 B 2 -type structures form a large family of stable/metastable materials of 120 members. Among them, we identify 40 materials with stable magnetic solutions. Further, we discover 11 altermagnets in the FeMo 2 B 2 -type structure. So far, boride altermagnets are rare. In these altermagnets, T = Fe or Mn atoms are arranged in parallel T-chains with strong ferromagnetic intrachain couplings and antiferromagnetic interchain couplings. They simultaneously exhibit electronic band spin splitting, typical of ferromagnetism, and zero net magnetization, typical of antiferromagnetism. They also exhibit magnonic band chiral splitting. Both effects originate from the unique altermagnetic symmetries crucially constrained by the nonmagnetic atoms in the structure. Transport properties of relevance to spintronic applications, including the strain-induced spin-splitter effect and anomalous Hall effect, are predicted. An iodine-assisted synthesis method for TM 2 B 2 is developed, using which 7 of the predicted low-energy phases are experimentally synthesized and characterized, including 4 altermagnets. This work expands the realm of borides by offering new opportunities for studying altermagnetism and altermagnons in borides. It also provides valuable insights into the discovery and design of altermagnets. Here, by demonstrating that altermagnets can exist as families sharing a common motif, this work paves a feasible route for discovering altermagnets by elemental substitutions and high-throughput computations.

Chemical structure↗

DOE OSTI2024

Structure–Function Insights into Thermoresponsive Copolymers as Lanthanide Precipitants

The synthetic toolbox for stimuli-responsive polymers has broadened to include many tunable variables, making these materials applicable in diverse technologies. However, unraveling the key composition–structure–function relationships to facilitate ground-up design remains a challenge due to the inherent dispersity in sequence and conformations for synthetic polymers. We here present a systematic study of these relationships using a model system of copolymers with a thermoresponsive (N-isopropylacrylamide) backbone in addition to metal-chelating (acrylic acid) and hydrophobic structural comonomers and evaluate their efficiency at isolating technologically critical lanthanide ions. The efficiency of lanthanide ion extraction by precipitation was quantitated with a metallochromic dye to reveal trends relating copolymer hydrophobicity to improved separations. Further, we examined the role of different hydrophobic comonomers in dictating the solution-phase conformation of the polymer in the presence and absence of lanthanide ions, and we correlated key features of the hydrophobic comonomer to extraction efficiency. Lastly, we identified how the local proximity of thermoresponsive, chelating, and hydrophobic subunits facilitates metal extraction by manipulating the copolymer sequence with multiblock polymerization. Through mechanistic analysis, we propose a binding-then-assembly process through which metal ions are coprecipitated with macromolecular chelators.

Copolymers↗

DOE OSTI2024

What Matters for the Charge Transport of 2D Perovskites?

Abstract Compared to 3D perovskites, 2D perovskites exhibit excellent stability, structural diversity, and tunable bandgaps, making them highly promising for applications in solar cells, light‐emitting diodes, and photodetectors. However, the trade‐off for worse charge transport is a critical issue that needs to be addressed. This comprehensive review first discusses the structure of 3D and 2D metal halide perovskites, then summarizes the significant factors influencing charge transport in detail and provides a brief overview of the testing methods. Subsequently, various strategies to improve the charge transport are presented, including tuning A′‐site organic spacer cations, A‐site cations, B‐site metal cations, and X‐site halide ions. Finally, an outlook on the future development of improving the 2D perovskites’ charge transport is discussed.

Zhang, Yixin↗

DOE OSTI2026

Multidimensional scaling informed by F -statistic: Visualizing grouped microbiome data with inference

Multidimensional scaling (MDS) is a widely used dimensionality reduction technique in microbial ecology data analysis that captures the multivariate structure of the data while preserving pairwise distances between samples. While improvements in MDS have enhanced the ability to reveal group-specific data patterns, these MDS-based methods require prior assumptions for inference, limiting their application in general microbiome analysis. Here, in this study, we introduce a new MDS-based ordination method, “F-informed MDS,” which configures the data distribution based on the F-statistic, the ratio of dispersion between groups sharing common and different characteristics. Using semisynthetic datasets, we demonstrate that the proposed method is robust to hyperparameter selection while maintaining statistical significance throughout the ordination process. Various quality metrics for evaluating dimensionality reduction confirm that F-informed MDS is comparable to state-of-the-art methods in preserving both local and global data structures. Its application to a diatom-associated bacterial community suggests the role of this new method in interpreting the community’s response to the host. Our approach offers a well-founded refinement of MDS that aligns with statistical test results, which can be beneficial for broader multidimensional data analyses in microbiology and ecology. This new visualization tool can be incorporated into standard microbiome data analyses.

Biological and medical sciences↗

DOE OSTI2025

Marine Algae Polysaccharides: An Overview of Characterization Techniques for Structural and Molecular Elucidation

Polysaccharides make up a large portion of the organic material from and in marine organisms. However, their structural characterization is often overlooked due to their complexity. With many high-value applications and unique bioactivities resulting from the polysaccharides’ complex and heterogeneous structures, dedicated analytical efforts become important to achieve structural elucidation. Because algae represent the largest marine resource of polysaccharides, the majority of the discussion is focused on well-known algae-based hydrocolloid polymers. The native environment of marine polysaccharides presents challenges to many conventional analytical techniques necessitating novel methodologies. We aim to deliver a review of the current state of the art in polysaccharide characterization, focused on capabilities as well as limitations in the context of marine environments. This review covers the extraction and isolation of marine polysaccharides, in addition to characterizations from monosaccharides to secondary and tertiary structures, highlighting a suite of analytical techniques.

09 BIOMASS FUELS↗

DOE OSTI2025

In situ probing of structure and deagglomeration of SnO 2 colloids via small-angle X-ray scattering

Transforming dry nanopowders into stable colloidal dispersions remains challenging due to the cohesive forces between the nanoparticles (NPs) which promote agglomeration. Effective dispersion and deagglomeration of these agglomerates is a critical process in the formulation and preparation of nanoparticle-based functional materials via the colloidal route. Understanding the deagglomeration dynamics provides information to improve microstructural quality in various applications by enabling engineering of agglomerate size, structure and morphology. However, the deagglomeration process dynamics with respect to the evolution of the fractal agglomerate structures, particularly for very small NPs, is still poorly understood and requires further investigation. This study employs in situ small-angle X-ray scattering (SAXS) to investigate the sonication-induced deagglomeration of SnO 2 NPs. Electrostatically stabilized SnO 2 colloids with varying primary particle size (6–21 nm) are investigated in a specifically designed in situ cell using synchrotron-based SAXS to study the influence of sonication time and intensity on the nanoscaled agglomerates. Complete structural analysis via SAXS reveals a direct correlation between changes in agglomerate size and structure, size-dependent deagglomeration behavior and a dependence on the overall energy introduced during sonication into the dispersion regardless of the actual power as well as ultrasonic process parameters in case of SnO 2 NPs. The results suggest that control of the dispersion process during ultrasonic deagglomeration results in tailoring agglomerates with respect to size and structure.

Deagglomeration↗