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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Three-dimensional nucleation and growth of deformation twins in magnesium

At two-thirds the weight of aluminum, magnesium alloys have the potential to reduce the fuel consumption of transportation vehicles. These advancements depend on our ability to optimize the desirable versus undesirable effects of deformation twins, which are three-dimensional (3D) microstructural domains that form under mechanical stresses. Previously only characterized through surface or thin-film measurements, we here present 3D in situ characterization of deformation twinning inside an embedded grain over mesoscopic fields of view using dark-field x-ray microscopy supported by crystal plasticity finite element analysis. The results revealed the role of triple junctions on twin nucleation and the sequence and irregularity of twin growth and showed that twin-grain junctions, twin-twin junctions, and twin boundaries were the sites of localized dislocation accumulation.

Lee, Sangwon [Univ. of Michigan, Ann Arbor, MI (Un↗
DOE OSTI2025

Correlating Superconducting Qubit Performance Losses to Sidewall Near-Field Scattering via Terahertz Nanophotonics

Elucidating dielectric losses, structural heterogeneity, and interface imperfections is critical for improving coherence in superconducting qubits. However, most diagnostics rely on destructive electron microscopy or low-throughput millikelvin quantum measurements. Here, we demonstrate noninvasive terahertz (THz) nano-imaging/-spectroscopy of encapsulated niobium transmon qubits, revealing sidewall near-field scattering that correlates with qubit coherence. We further employ a THz hyperspectral line scan to probe dielectric responses and field participation at Al junction interfaces. These findings highlight the promise of THz near-field methods as a high-throughput proxy characterization tool for guiding material selection and optimizing processing protocols to improve qubit and quantum circuit performance.

Kim, Richard H.J. [Ames Lab]↗
DOE OSTI2026

Effect of metal encapsulation on bulk superconducting properties of niobium thin films used in qubits

Niobium metal occupies nearly 100% of the volume of a typical 2D transmon device. While the aluminum Josephson junction is of utmost importance, maintaining quantum coherence across the entire device means that pair-breaking in Nb leads, capacitive pads, and readout resonators can be a major source of decoherence. The established contributors are surface oxides and hydroxides, as well as absorbed hydrogen and oxygen. Metal encapsulation of freshly grown surfaces with non-oxidizing metals, preferably without breaking the vacuum, is a successful strategy to mitigate these issues. While the positive effects of encapsulation are undeniable, it is important to understand its impact on the macroscopic behavior of niobium films. We present a comprehensive study of the bulk superconducting properties of Nb thin films encapsulated with gold and palladium/gold, and compare them to those of bare Nb films. Magneto-optical imaging, magnetization, resistivity, and London and Campbell penetration depth measurements reveal significant differences in encapsulated samples. Both sputtered, and epitaxial Au-capped films exhibit the highest residual resistivity ratio and superconducting transition temperature, as well as the lowest upper critical field, London penetration depth, and critical current. These results are in good agreement with the microscopic theory of anisotropic normal and superconducting states of Nb. We conclude that pair-breaking in the bulk of niobium films, driven by disorder throughout the film rather than just at the surface, is a significant source of quantum decoherence in transmons. We also conclude that gold capping not only passivates the surface but also affects the properties of the entire film, significantly reducing the scattering rate due to defects likely induced by surface diffusion if the film is not protected immediately after fabrication.

Datta, Amlan [Ames Lab; Iowa State U.]↗
DOE OSTI2025

Atomically Revealing Bulk Point Defect Dynamics in Hydrogen‐Driven γ‐Fe 2 O 3 → Fe 3 O 4 → FeO Transformation

Understanding how point defects in the bulk govern redox transformations is essential for advancing hydrogen-based metal production and designing high-performance oxide materials. This study reveals the atomic-scale mechanisms driving hydrogen-induced reduction of γ-Fe 2 O 3 to Fe 3 O 4 , focusing on how bulk vacancy dynamics dictate structural evolution and reaction kinetics. A key finding is the pronounced contrast in defect behavior between the two oxides: in γ-Fe 2 O 3 , intrinsic Fe vacancies promote oxygen vacancy clustering, destabilizing the local lattice and driving nanopore formation. In contrast, Fe 3 O 4 exhibits a higher oxygen vacancy formation energy and lacks intrinsic Fe vacancies, suppressing vacancy aggregation and maintaining a dense, pore-free structure. This divergence governs distinct reduction pathways—γ-Fe 2 O 3 undergoes an interface-reaction-limited transformation confined to the γ-Fe 2 O 3 /Fe 3 O 4 boundary, while Fe 3 O 4 supports a uniform increase in oxygen vacancy concentration, enabling bulk-phase reduction to lower-oxide FeO. Integrated in situ electron microscopy and density functional theory modeling uncover a vacancy-mediated mechanism, where synergistic cation-anion vacancy dynamics steer microstructure evolution and phase progression. These insights highlight the critical role of vacancy dynamics in controlling oxide reactivity and offer a pathway toward vacancy engineering to enhance reduction kinetics in hydrogen metallurgy and to tailor porosity, reactivity, and structural resilience in oxide-based catalysts and energy materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Lyotropic Liquid Crystal Mediated Assembly of Donor Polymers Enhances Efficiency and Stability of Blade-Coated Organic Solar Cells

Conjugated polymers can undergo complex, concentration-dependent self-assembly during solution processing, yet little is known about its impact on film morphology and device performance of organic solar cells. Herein, lyotropic liquid crystal (LLC) mediated assembly across multiple conjugated polymers is reported, which generally gives rise to improved device performance of blade-coated non-fullerene bulk heterojunction solar cells. Using D18 as a model system, the formation mechanism of LLC is unveiled employing solution X-ray scattering and microscopic imaging tools: D18 first aggregates into semicrystalline nanofibers, then assemble into achiral nematic LLC which goes through symmetry breaking to yield a chiral twist-bent LLC. The assembly pathway is driven by increasing solution concentration – a common driving force during evaporative assembly relevant to scalable manufacturing. This assembly pathway can be largely modulated by coating regimes to give 1) lyotropic liquid crystalline assembly in the evaporation regime and 2) random fiber aggregation pathway in the Landau–Levich regime. The chiral liquid crystalline assembly pathway resulted in films with crystallinity 2.63 times that of films from the random fiber aggregation pathway, significantly enhancing the T80 lifetime by 50-fold. The generality of LLC-mediated assembly and enhanced device performance is further validated using polythiophene and quinoxaline-based donor polymers.

14 SOLAR ENERGY↗
DOE OSTI2025

Accurate and efficient predictions of keyhole dynamics in laser materials processing using machine learning-aided simulations

The keyhole phenomenon has been widely observed in laser materials processing, including laser welding, remelting, cladding, drilling, and additive manufacturing. Keyhole-induced defects, primarily pores, dramatically affect the performance of final products, impeding the broad use of these laser-based technologies. The formation of these pores is typically associated with the dynamic behavior of the keyhole. So far, the accurate characterization and prediction of keyhole features, particularly keyhole depth, as a function of time, has been a challenging task. In situ characterization of keyhole dynamic behavior using the synchrotron X-ray technique is informative but complicated and expensive. Current simulations are generally hindered by their poor accuracy and generalization abilities in predicting keyhole depths due to the lack of accurate laser absorptance data. In this study, we develop a machine learning-aided simulation method that accurately predicts keyhole dynamics, especially in keyhole depth fluctuations, over a wide range of processing parameters. In two case studies involving titanium and aluminum alloys, we achieve keyhole depth prediction with a mean absolute percentage error of 10 %, surpassing those simulated using the ray-tracing method with an error margin of 30 %, while also reducing computational time. This exceptional fidelity and efficiency empower our model to serve as a cost-effective alternative to synchrotron experiments. Our machine learning-aided simulation method is affordable and readily deployable for a large variety of materials, opening new doors to eliminate or reduce defects for a wide range of laser materials processing techniques.

Computational fluid dynamics↗
DOE OSTI2025

Scattering insights into shear-induced scission of rod-like micelles

Understanding the scission of rod-like micelles under mechanical forces is crucial for optimizing their stability and behavior in industrial applications. This study investigates how micelle length, flexibility, and external forces interact, offering insights into the design of micellar systems in processes influenced by mechanical stress. Although significant, direct experimental observations of flow-induced micellar scission using scattering techniques remain scarce. Small angle neutron scattering (SANS) is used to explore the shear response of aqueous cetyltrimethylammonium bromide (CTAB) solutions with sodium nitrate. Rheological tests show shear thinning with no shear banding, ensuring a uniform flow field for reliable interpretation of scattering data. As shear rate increases, the scattering spectra show angular distortion, which is analyzed using spherical harmonic decomposition to characterize flow-induced scission and micelle orientation under shear. Two analysis steps are used: a model-independent spectral eigendecomposition reveals a decrease in micellar length, while regression analysis quantifies the evolution of the length distribution and mean length with shear rate. Additionally, micelle alignment increases with shear, quantified by the orientational distribution function. In conclusion, these findings provide experimental evidence for flow-induced alignment and scission, offering a new framework for understanding shear-induced phenomena in micellar systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Preprocessing Affords 3D Crystalline Poly(3-hexylthiophene) Structure

The aggregation and crystallization of poly(3-hexylthiophene- 2,5-diyl) (P3HT), a representative active layer material used for organic field-effect transistor (OFET) applications, are influenced by the solution pretreatment and deposition process. This study explores vibration-assisted convective deposition for the fabrication of OFETs in comparison to spin coating, blade coating, and convective deposition without vibration. The ultraviolet–visible spectroscopic analysis demonstrates that convective deposition, especially assisted with vibration, leads to a greater degree of intrachain interactions, longer conjugation length, and enhanced polymer backbone planarization. When the P3HT solution is preprocessed via sonication and aging, the P3HT films exhibit J-like aggregation, and (h11) peaks can be observed through grazing-incidence wide-angle X-ray scattering, suggesting an ordered 3D crystalline structure. OFETs based on such films exhibit high mobilities (up to 0.14 cm 2 V –1 s –1 ). The results point to the sensitivity of P3HT charge transport behavior to the intramolecular interactions and backbone planarity and further deepen our understanding of the relationship between processing, aggregates, molecular ordering, and resultant device properties.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Modeling Single-Crystal Battery Materials: From Fundamental Understanding to Performance Evaluation

The performance of rechargeable batteries is fundamentally influenced by the physicochemical properties and microstructural features of their key material components. Recent experimental advancements have highlighted the potential of single-crystal (SC) morphologies to address inherent limitations of polycrystalline (PC) electrodes and solid-state electrolytes, offering tunable charge transport kinetics and improved cell cycling performance. Here, this review examines how state-of-the-art computational modeling, from atomistic and mesoscale to continuum-level approaches, including machine learning methodologies, has been utilized to investigate the critical factors governing the electrochemical behavior of SC battery materials. We explore how predictive modeling can elucidate the processing–structure–property–performance relationships of SC cathodes, anodes, and solid-state electrolytes, with a focus on unique SC characteristics such as crystallographic anisotropy, size effects, and facet-dependent properties. Additionally, we identify limitations in commonly used modeling techniques and discuss strategies to address these challenges. By integrating high-fidelity simulations with experimental insights, this review aims to outline a clear path for the rational design and optimization of SC battery components, paving the way for accelerated advancements in energy storage technologies.

Materials science↗
DOE OSTI2021

Mass Spectrometry Adduct Calculator

We describe the Mass Spectrometry Adduct Calculator (MSAC), an automated Python tool to calculate the adduct ion masses of a parent molecule. Here, adduct refers to a version of a parent molecule [M] that is charged due to addition or loss of atoms and electrons resulting in a charged ion, e.g. [M+H] + . MSAC includes a database of 2,341 potential ions and their mass-to-charge ratios (m/z) as extracted from the NIST/EPA/NIH Mass Spectral Library (NIST17), the Global Natural Products Social Molecular Networking Public Spectral Libraries (GNPS), and MassBank of North America (MoNA). The calculator relies on user-selected subsets of the combined database to calculate expected m/z for adducts of molecules supplied as formulas This tool is intended to help researchers create identification libraries to collect evidence for the presence of molecules in mass spectrometry data. While the included adduct database focuses on adducts typically detected during liquid chromatography-mass spectrometry analyses, users may supply their own lists of adducts and charge states for calculating expected m/z. We also analyzed statistics on adducts from spectra contained in the three selected mass spectral libraries. MSAC is freely available at https://github.com/pnnl/MSAC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Clifford Circuit-Based Heuristic Optimization of Fermion-To-Qubit Mappings

Simulation of interacting Fermionic Hamiltonians is one of the most promising applications of quantum computers. However, the feasibility of analyzing Fermionic systems with a quantum computer hinges on the efficiency of Fermion-to-qubit mappings that encode nonlocal Fermionic degrees of freedom in local qubit degrees of freedom. While recent studies have highlighted the importance of designing Fermion-to-qubit mappings that are tailored to specific problem Hamiltonians, the methods proposed so far either are restricted to a narrow class of mappings or they use computationally expensive and unscalable brute-force search algorithms. Here, in this work, we address this challenge by designing a heuristic numerical optimization framework for Fermion-to-qubit mappings. To this end, we first translate the Fermion-to-qubit mapping problem to a Clifford circuit optimization problem and then use simulated annealing to optimize the average Pauli weight of the problem Hamiltonian. For all Fermionic Hamiltonians we have considered, the numerically optimized mappings outperform their conventional counterparts, including ternary-tree-based mappings that are known to be optimal for single creation and annihilation operators. We find that our optimized mappings yield between 15% and 40% improvements on the average Pauli weight when the simulation Hamiltonian has an intermediate level of complexity. Most remarkably, the optimized mappings improve the average Pauli weight for 6 × 6 nearest-neighbor hopping and Hubbard models by more than 40% and 20%, respectively. Surprisingly, we also find specific interaction Hamiltonians for which the optimized mapping outperforms any ternary-tree-based mapping. Our results establish heuristic numerical optimization as an effective method for obtaining mappings tailored for specific Fermionic Hamiltonian.

Hamiltonians↗
DOE OSTI2025

Distinct Surface and Bulk Morphology Due to Solvent Additive Effects in PM6 Conjugated Polymer Films

Depth dependent molecular orientation and crystalline structure in conjugated polymer thin films is critical for organic electronic device performance and is affected by solvent additive choice during processing. Here, in this work, we focus on the electron donor polymer PM6 and uncover how the solvent additive 1-chloronaphthalene (CN) affects the molecular orientation and the crystalline structure with near edge X-ray absorption fine structure (NEXAFS) spectroscopy and grazing-incidence wide-angle X-ray scattering (GIWAXS), respectively. By quantitatively comparing molecular and crystallite orientations, we find that CN induces distinct surface and bulk morphologies. The polymer conjugated plane orientation at the surface is unaffected by CN, while this orientation is strongly affected in the bulk. Further, we find differences in surface vs bulk crystalline coherence lengths and relative degrees of crystallinity. These insights help provide links between solvent additive and device performance and demonstrate the strengths of a quantitative approach for characterizing organic thin film morphology.

36 MATERIALS SCIENCE↗
DOE OSTI2025

In-Situ Atomic-Scale Revelation of Amorphous Metallic Iron Formation during Hydrogen-Driven Reduction of Iron Oxides

The transition to hydrogen as a green reductant in metal production is critical for decarbonizing the metallurgical industry, yet atomic-scale mechanisms governing reduction pathways and phase evolution remain unresolved. Using in-situ environmental transmission electron microscopy, we identify a hidden pathway that reveals dynamic formation of amorphous metallic iron (Fe) during the hydrogen-driven reduction of ferrous oxides of Fe 3 O 4 and FeO. Real-time imaging uncovers three coexisting transformation routes: (i) Fe 3 O 4 → FeO, (ii) Fe 3 O 4 → amorphous Fe, and (iii) FeO → amorphous Fe. The resulting amorphous Fe exhibits fluid-like mobility, enabling its rapid aggregation and crystallization into core-shell nanostructures, with a crystalline core enveloped by an amorphous shell. Complementary ab initio molecular dynamics simulations trace the amorphous Fe formation to interfacial strain at the metal/oxide interfaces, where large lattice mismatches destabilize the metal lattice during initial metallization. This interplay between thermodynamics and kinetics governs phase evolution: thermodynamics favors a self-limiting amorphous Fe overlayer, while rapid oxide reduction kinetics drives amorphous overgrowth. Our findings demonstrate that amorphous intermediates bypass rate-limiting crystalline steps, providing mechanistic insights to optimize H 2 -based processes for sustainable steelmaking. In conclusion, these insights bridge the gap between macroscopic process engineering and atomic-scale dynamics, with broader implications for catalysis and nanostructured material synthesis, where oxide reduction pathways critically shape functional phases and microstructures.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Structure of Layers Formed by [2-(3,6-Disubstituted-9 H -carbazol-9-yl)ethyl]phosphonic Acids on Metal Oxides

[2-(9 H -Carbazol-9-yl)ethyl]phosphonic acid (2PACz) and its derivatives are being used extensively as hole-transport layers in organic and perovskite solar cells due to their ability to modify electrode work function, surface wettability, and in some cases, to improve active-layer adhesion, while minimizing interfacial energy losses. The orientation and coverage of surface modifiers significantly impact these functional properties; however, the detailed structure and packing in these overlayers are challenging to investigate, leading to a lack of understanding of how this structure and packing influence performance and limiting the ability to rationally design molecular modifiers. Here, we investigate monolayers of 2-(9 H -carbazol-9-yl)ethyl phosphonic acid derivatives (from here on referred to as X-2PACz) on indium tin oxide (ITO) and alpha phase aluminum oxide (α-Al 2 O 3 ) using a combination of X-ray photoelectron spectroscopy (XPS), near-edge X-ray absorption fine structure (NEXAFS) spectroscopy, and X-ray reflectivity (XRR). By correlating elemental ratios, molecular orientation, and electron density profiles, we directly quantify surface coverage, layer thickness, and molecular tilt across a series of chemically related monolayers. We find that 2PACz and the X-2PACz derivatives form dense monolayers on α-Al 2 O 3 and ITO, with similar surface coverages on either substrate that are inversely proportional to molecular steric bulk. These surface coverage results indicate that X-2PACz is sterically limited in its monolayer surface packing density, as opposed to site limited. Despite surface packing density differences between molecules, the NEXAFS data show a constant average molecular orientation of 61° to 65° between the plane of the carbazole and the substrate for all the molecules on both substrates. These results increase our general understanding of 2PACz derivatives as they become increasingly useful in high performance solar cells.

NEXAFS↗
DOE OSTI2026

Chemical and Structural Insights into Solid Electrolyte Interphase Evolution for Sodium Metal Electrodes

The solid electrolyte interphase (SEI) critically governs the reversibility of sodium metal batteries, through dynamically mediating ion transport and interfacial reactions. However, its kinetic evolution under operating conditions, and how it influences interfacial stability, remains poorly understood. Here, in this study, we reveal that the SEI undergoes coupled chemical and mechanical changes during sodium plating and stripping, leading to spatial and temporal heterogeneity that drives interfacial degradation. Synchrotron operando grazing-incidence wide-angle X-ray scattering and soft X-ray absorption spectroscopy capture the sequential formation and dissolution of inorganic SEI phases (NaF, NaH, NaOH, Na 2 PO 3 F), accompanied by depth-dependent alterations in organic SEI components. Mesoscale modeling connects this evolving SEI heterogeneity to localized current density fluctuations and stress accumulation at the Na interface, identifying pathways to electrically isolated sodium formation. These findings show that SEI instability fundamentally limits reversibility in sodium metal batteries, and that controlling SEI chemistry–mechanics coupling is essential to achieving its durability.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The Role of Cu 3+ in the Oxygen Evolution Activity of Copper Oxides

Cu-based oxides and hydroxides represent an important class of materials from a catalytic and corrosion perspective. In this study, we investigate the formation of bulk and surface Cu 3+ species that are stable under water oxidation catalysis in alkaline media. So far, no direct evidence existed for the presence of hydroxides (CuOOH) or oxides, which were primarily proposed by theory. Here, this work directly places CuOOH in the oxygen evolution reaction (OER) Pourbaix stability region with a calculated free energy of −208.68 kJ/mol, necessitating a revision of known Cu–H 2 O phase diagrams. We also predict that the active sites of CuOOH for the OER are consistent with a bridge O* site between the two Cu 3+ atoms with onset at ≥1.6 V vs the reversible hydrogen electrode (RHE), aligning with experimentally observed Cu 2+/3+ oxidation waves in cyclic voltammetry of Fe-free and Fe-spiked copper in alkaline media. Trace amounts of Fe (2 μg/mL (ppm) to 5 μg/mL) in the solution measurably enhance the catalytic activity of the OER, likely due to the adsorption of Fe species that serve as the active sites . Importantly, modulation excitation X-ray absorption spectroscopy (ME-XAS) of a Cu thin-film electrode shows a distinct Cu 3+ fingerprint under OER conditions at 1.8 V vs RHE. Additionally, in situ Raman spectroscopy of polycrystalline Cu in 0.1 mol/L (M) KOH revealed features consistent with those calculated for CuOOH in addition to CuO. Overall, this work provides direct evidence of bulk electrochemical Cu 3+ species under OER conditions and expands our longstanding understanding of the oxidation mechanism and catalytic activity of copper.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Isolation of a Terminal Cobalt Nitride in a Metal–Organic Framework

Transition metal nitrides are reactive intermediates in biological and industrial processes. Chemists have synthesized molecular model complexes of such reactive species to understand their function and electronic requirements for new applications. However, molecular chemistry can suffer from intra- and intermolecular decomposition pathways, which preclude further discovery of unknown reactive species. Metal-organic frameworks offer an opportunity for creating long-lived forms of such species with the vacuum of the pore suppressing degradation while simultaneously enabling substrate access for controlled reactivity studies. Here, in this study, we report the characterization of an elusive terminal cobalt nitride species generated through photolysis or thermolysis of a site-isolated cobalt azide within the evacuated metal-organic framework CoN 3 -MFU-4l. The first crystal structure of such a species is presented, with vibrational, X-ray absorption, and electron paramagnetic resonance spectroscopies providing further direct evidence for its formation while elucidating its electronic structure. The system additionally enables subsequent reactivity studies with selected substrates, revealing a unique ambiphilic behavior for a metal nitride species.

Börgel, Jonas [University of California, Berkeley,↗
DOE OSTI2026

Multimodal Nanoscale Mapping of Local Structure and CO 2 Adsorption in Metal–Organic Frameworks

Diamine functionalization of the metal−organic framework Mg 2 (dobpdc) (dobpdc 4− = 4,4′-dioxidobiphenyl-3,3′-dicarboxylate) significantly enhances its selectivity for CO 2 capture from flue gases and air. The structure and CO 2 capacity of such materials are typically assessed using bulk techniques that rely on averaging signal over large ensembles of unit cells, obscuring local heterogeneities, such as variations in CO 2 occupancy across individual nanocrystals. To resolve this limitation, we demonstrate a multimodal, nanoscale characterization of Mg 2 (dobpdc) appended with 1,3-diaminopropane. By employing recently developed characterization techniques at progressively smaller length scales, we uncover insights from correspondingly smaller populations of unit cells. First, we use parallel-beam 3D electron diffraction (3D ED) to identify a prominent expansion in lattice parameters upon desorption of CO 2 , as observed at the level of single nanocrystals. Second, we use convergent-probe 4D scanning transmission electron microscopy (4D-STEM) to quantify associated differences in lattice strain as a function of gas loading and diamine appending. These measurements sample small subvolumes within individual nanocrystals. Finally, we apply infrared scattering scanning near-field optical microscopy (IR s- SNOM) to confirm variable CO 2 chemisorption across adsorption sites at the surface of single nanocrystals. This multimodal, multiscale approach allows us to map heterogeneity within individual nanocrystals. Collectively, these findings emphasize the importance of local, nanoscale characterization of metal−organic frameworks in revealing previously unresolvable features that impact their performance.

Karstens, Sarah L. [University of California, Berk↗