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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 145 records · Page 8

Fresnel diffraction imaging of surface nanostructure using coherent resonant x-ray scattering

We investigated surface nanostructures on an antiferromagnet MnBi 2 Te 4 using a novel imaging technique, direct (real)-space and real time coherent x-ray imaging (direct-CXI). This technique has provided new insights into antiferromagnetic textures, including the formation of anti-phase antiferromagnetic (AFM) domains and thermal dynamics of AFM domains and domain walls. While this method produces real-space images of AFM textures without requiring a complex imaging retrieval process, its underlying imaging mechanism has not been fully understood, limiting a deep understanding of AFM textures and the information they contain. By investigating the well-defined structural characteristics of the nanostructures fabricated on MnBi 2 Te 4 ⁠, we elucidate the imaging principle of this novel technique. We find that the observed images can be well explained by the Fresnel diffraction integral. Using a simple model from classical optics, our calculations successfully reproduce the experimentally observed images of the nanostructures. This demonstrates that direct-CXI not only provides straightforward real-space imaging but also contains phase information through its Fresnel diffraction integral.

36 MATERIALS SCIENCE↗

Coupling of electronic transition to ferroelectric order in a 2D semiconductor

A ferroelectric material often exhibits a soft transverse optical (TO) phonon mode which governs its phase transition. Charge coupling to this ferroelectric soft mode may further mediate emergent physical properties, including superconductivity and defect tolerance in semiconductors. However, direct experimental evidence for such coupling is scarce. Here we show that a photogenerated coherent phonon couples strongly to the electronic transition above the bandgap in the van der Waals (vdW) two-dimensional (2D) ferroelectric semiconductor NbOI 2 . Using terahertz time-domain spectroscopy and first-principles calculations, we identify this mode as the TO phonon responsible for ferroelectric order. This exclusive coupling occurs only with the above-gap electronic transition and is absent in the valence band as revealed by resonant inelastic X-ray scattering. Our findings suggest a new role of the soft TO phonon mode in electronic and optical properties of ferroelectric semiconductors.

36 MATERIALS SCIENCE↗

The Surface Chemistry of Methanol on Cu 3 Pd(111): Effects of Metal Alloying and Reaction with Hydrogen

Synchrotron-based ambient-pressure X-ray photoelectron spectroscopy (AP-XPS) was used to study the adsorption and surface chemistry of methanol on a Cu 3 Pd(111) model surface. The composition and morphological properties of the pristine Cu 3 Pd(111) substrate were analyzed using a combination of low-energy electron diffraction (LEED), scanning tunneling microscopy (STM), and low-energy ion scattering (LEIS). The results of ion scattering showed segregation of Pd toward the surface, with a Pd/Cu ratio close to 0.5, a larger value than the ratio of 0.33 expected for a Cu 3 Pd bimetallic structure. The surface of the alloy exhibited a good LEED pattern with three-fold long-range periodicities. In STM, clusters of palladium with hexagonal arrays and Pd- Pd distances of 2.7-2.8 Å were detected. Bonding to copper perturbed the electronic properties of the atoms in the Pd clusters, shifting their 4d states toward higher binding energy with respect to the Fermi level. Further, the valence band spectrum of Cu 3 Pd(111) exhibited a line shape that was very different from those displayed by Cu(111) or Pd(111). At low pressures, the adsorption of methanol on Cu 3 Pd(111) at 300 K mainly produced CH 3 O, CO and CH x species. AP-XPS showed that most Pd atoms in the surface of the Cu 3 Pd(111) alloy interacted with the decomposition products of methanol. No significant changes were observed in the core levels of copper upon the adsorption and dissociation of methanol, suggesting that the molecule mainly interacted with Pd sites of the alloy. Reaction with hydrogen led to fast removal of CH x , C and PdC x species from Cu 3 Pd(111) at moderate (< 450 K) temperatures and prevented a CH x → C transformation. If the stability of adsorbed CH 3 O is used as a descriptor for the hydrogenation of CO 2 to methanol, Cu 3 Pd should be a much better catalyst than monometallic palladium. This may be a consequence of electronic and ensemble effects in the alloy that moderate the reactivity of Pd sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Nanoscopic strain evolution in single-crystal battery positive electrodes

Single-crystal Ni-rich layered oxides (SC-NMC) with a grain-boundary-free configuration have effectively addressed the long-standing cracking issue of conventional polycrystalline Ni-rich materials (PC-NMC) in lithium-ion batteries, prompting a shift in optimization strategies. However, continued reliance on anisotropic lattice volume change—a well-established failure indicator in PC-NMC—as a metric for understanding strain and guiding compositional design for SC-NMC becomes controversial. Here, in this study, by leveraging multiscale diagnostic techniques, we unravelled the distinct nanoscopic strain evolution in SC-NMC during battery operation, challenging the conventional composition-driven strategies and mechanical degradation indicators used for PC-NMC. Through particle-level chemomechanical analysis, we reveal a decoupling between mechanical stability and lattice volume change in SC-NMC, identifying that structural instability in SC materials is primarily driven by multidimensional lattice distortions induced by kinetics-driven reaction heterogeneity and progressively deactivating chemical phases. Using this mechanical failure mode, we redefine the roles of cobalt and manganese in maintaining mechanical stability. Unlike cobalt’s detrimental role in PC-NMC, we find cobalt to be critical in enhancing the longevity of SC-NMC by mitigating localized strain along the extended diffusion pathway, whereas manganese exacerbates mechanical degradation.

36 MATERIALS SCIENCE↗

Five-volt-class high-capacity all-solid-state lithium batteries

Advances in battery technology have been impeded by the voltage constraints of electrolytes. Here, in this study, we present a high-energy all-solid-state battery design featuring >5 V operation and an ultrahigh areal capacity of 35.3 mAh cm −2 ; these attributes were enabled by a highly conductive and ultrahigh-voltage stable fluoride solid electrolyte, LiCl–4Li 2 TiF 6 (1.7 × 10 −5 S cm −1 at 30 °C). LiCl–4Li 2 TiF 6 shields high-voltage spinel oxide cathodes, achieving 106 mAh g −1 at 2C with 75.2% retention over 500 cycles for LiNi 0.5 Mn 1.5 O 4 , sharply contrasting with the conventional LiNbO 3 counterpart, which decomposes and fails to prevent detrimental interfacial degradation. The efficacy of LiCl–4Li 2 TiF 6 is validated across various systems, including LiCoMnO 4 , LiFe 0.5 Mn 1.5 O 4 and pouch-type LiNi 0.5 Mn 1.5 O 4 ||Li (or Ag–C) all-solid-state batteries, and further demonstrated by operability down to 2.3 V with 258 mAh g −1 and ultrathick 1.8-mm electrodes. This shielding layer with >5 V stability introduces a transformative design paradigm by revisiting the previously forbidden high-voltage cathodes.

36 MATERIALS SCIENCE↗

Tunable 3D Aerosol Jet Printing of Low‐Power Redox‐Gated Transistors with Multicomponent Inks

Printed hybrid electronics (PHE) offer a promising alternative for microelectronics fabrication, addressing some limitations of traditional subtractive manufacturing. Despite the versatility of PHE, particularly in the customization of printing inks, these devices have not yet matched the performance of silicon-based electronics due to challenges in gating mechanisms and operational stability. However, the potential of low-voltage redox-gating to achieve significant carrier modulations in correlated metal oxides remains unexplored in PHE. This study systematically investigates vanadium dioxide (VO 2 ) nanoparticles and redox inks, linking their organization in solution to their morphology, phase state, and properties in solid films and multilayered structures. Using an aerosol jet printer (AJP), a solid-state VO 2 transistor is fabricated, operating at just 0.4 V gating voltage. The printed VO 2 films demonstrate redox-modulated conductivity and consistent transistor behavior. The solid-state redox gating materials also provide long-term stability, with the device maintaining performance over 6000 cycles without degradation. These results highlight the potential of redox gating to enhance the application of functional nanoparticles in printed hybrid microelectronics, especially for flexible, low-voltage, and energy-efficient devices.

36 MATERIALS SCIENCE↗

Intercalation-Induced Amorphization Boosts Aqueous Magnesium-Ion Storage

The design of aqueous battery cathode materials that can store divalent ions with high capacity and satisfactory reversibility is of great technical importance and challenge. Here, we report that divalent Mg 2+ storage is facilitated by an intercalation-induced amorphization of vanadate electrode materials. Electrokinetic analyses and in situ synchrotron X-ray diffraction and absorption spectroscopy collectively demonstrate that vanadate layered materials (Li–V 3 O 8 ) undergo a structural transformation to amorphization induced by Mg 2+ intercalation, and a reversible restoration of crystalline structure upon Mg 2+ deintercalation. Debye scattering simulations suggest that intercalation-induced turbostratic disorder, especially random rotations, translational shifts, oscillatory motions, or varied interlayer spacing of adjacent V–O molecular layers, could be responsible for the observed amorphization. The highly distorted local structure, in turn, facilitates Mg 2+ intercalation across the vanadate electrode materials, responsible for nearly 3/7 of the total Mg 2+ ions intercalated. The study presented reveals an intriguing relationship between ion transport and the reversible amorphization-to-crystallization dynamics it induces, opening a paradigm for designing advanced aqueous battery electrodes.

36 MATERIALS SCIENCE↗

Sulfide electrolyte additive enables multi-ionic transfer pathways in alkaline iron redox

Traditional alkaline iron (Fe) batteries rely on the conversion reaction between Fe and Fe(OH) 2 but suffer from hydrogen generation upon Fe formation on charging. Fe 2+ /Fe 3+ redox is a promising anode reaction for alkaline Fe batteries, as it alleviates the formation of hydrogen gas during charging. However, achieving complete Fe 2+ /Fe 3+ redox with a one-electron transfer reaction is challenging due to the formation of electrochemically inert Fe 3 O 4 materials. Here, we demonstrate that an alkaline sulfide-containing electrolyte facilitates the reversible multi-ion transfer and transport pathways within (and beyond) the Fe 2+ /Fe 3+ redox system, including Fe(OH) 2 /Fe 3 O 4 conversion, intercalation of hydrosulfide into layered Fe(OH) 2 , and hydrogen deposition, mediated by hydroxyl ions, hydrosulfide anions, and protons, respectively. This multi-ionic charge storage mechanism delivers a compelling discharge capacity of up to 330 mA h g −1 , as determined by chronopotentiometry measurements at a current density of 0.1 A g −1 , exceeding the theoretical iron redox capacity solely relying on Fe 2+ /Fe 3+ redox (∼299 mA h g −1 ). Our study will highlight the potential of alkaline iron redox as a green anode reaction for various aqueous energy storage systems by utilizing a scalable and low-concentration hydrosulfide electrolyte additive.

36 MATERIALS SCIENCE↗

CUDO: closed-form universal dwell-time optimization for computer-controlled optical surfacing

Precision optical figuring demands fast and accurate dwell time optimization to reach nanometer- and sub-nanometer-level accuracy in next-generation optical systems. We introduce CUDO (closed-form universal dwell-time optimization), the first, to the best of our knowledge, unified closed-form analytical framework that supports both function-form and matrix-form dwell time models in computer-controlled optical surfacing (CCOS). In contrast to traditional methods, which rely on iterative optimization and hyperparameter tuning, our framework derives direct analytical solutions with no adjustable parameters. This approach unifies the solution principles of existing methods within a single mathematical model, delivering three key advantages: (1) accuracy on par with, or superior to, iterative solvers, (2) substantial reduction in computation time, and (3) numerical robustness. Comparative studies with prior art confirm that closed-form solutions achieve equivalent residual error while removing runtime bottlenecks. By simplifying the implementation and enabling real-time, scalable deployment, CUDO establishes a practical foundation for future deterministic fabrication of large-aperture and high-performance optics.

36 MATERIALS SCIENCE↗

Revealing key structures for reversible sulfur redox in amorphous polymeric sulfur

Amorphous polymeric sulfur cathodes, such as sulfurized polyacrylonitrile (SPAN), enable high-energy lithium-sulfur batteries without cobalt or nickel, leveraging abundant sulfur. However, the limited in situ understanding of their synthesis and electrochemistry has impeded targeted optimization. Here, in this study, we integrate operando high-energy total scattering with sulfur K-edge X-ray absorption spectroscopy to monitor SPAN's formation and cycling in real time. Our results show that S-C bond formation halts further fusion of cyclized polyacrylonitrile, fostering π-π stacking and a transition from long-chain to short-chain sulfur-critical for reversible sulfur redox. These features synergistically minimize polysulfide dissolution and charge-transfer resistance, enabling optimized SPAN to achieve high capacity retention over 1,000 cycles. Operando X-ray absorption spectroscopy reveals that residual protons drive thiol-thione tautomerism, with lithium replacement during the first discharge causing ~20% irreversible capacity loss. To enhance performance, minimizing -NH groups and expanding pyridine networks are key. These findings transform SPAN optimization from empirical tuning to mechanism‑guided engineering and point the way towards sulfur loadings and energy densities competitive with state‑of‑the‑art Li‑ion cathodes.

25 ENERGY STORAGE↗

Exploring a New Regime of Molecular Orbital Physics in 4⁢d Cluster Magnets with Resonant Inelastic X-Ray Scattering

Molecular orbital systems with clusters of heavy transition metal (TM) ions are one of the most important classes of model materials for studying the interplay between local physics and effects of itinerancy. Despite a large number of candidates identified in the family of 4⁢d TM materials, an understanding of their physics from competing microscopic energy scales is still missing. Here, we bridge this gap by reporting the first resonant inelastic x-ray scattering (RIXS) measurement on a well-known series of Ru cluster magnets with a 6⁢H-perovskite structure Ba 3 ⁢M⁢Ru 2 ⁢O 9 (M 3+ = In 3+ , Y 3+ , La 3+ ) comprised of Ru dimers. In addition to providing a microscopic explanation for their anomalous magnetic properties, our RIXS measurements combined with theoretical modeling uncover a new regime of molecular orbital physics where the combined effect of large hopping and small spin-orbit coupling results in highly fragile electronic states in the Ru-dimer compounds directly manifested as an abrupt change in the RIXS spectrum accompanying a tiny change in the local structure tuned by the M-site ion. This unique combination of energy scales found only in the 4⁢d but not the 5⁢d cluster magnets highlights the value of these materials as a new platform for studying quantum phase transition involving molecular orbitals.

36 MATERIALS SCIENCE↗

Sagittal collimating diaboloid: a new grazing-incidence mirror surface for higher-throughput resonant inelastic X-ray scattering spectrometers

A major challenge in soft X-ray spectroscopy is the efficient collection of the emitted X-rays by grazing-incidence mirrors. In this energy range, grazing-incidence mirrors are widely used as optics for the collection of light. The small angle of incidence necessarily limits the collection solid angle of soft X-ray spectrometers. We present a new mirror surface, a sagittal collimating diaboloid, that can both collect and focus light from a point source in an aberration-free manner. The usefulness of this optic in increasing throughput is demonstrated with a realistic example design of a moderate-sized (3 m) medium-resolution resonant inelastic X-ray scattering spectrometer.

36 MATERIALS SCIENCE↗

Programming liquid crystal elastomers for multistep ambidirectional deformability

Ambidirectionality, which is the ability of structural elements to move beyond a reference state in two opposite directions, is common in nature. However, conventional soft materials are typically limited to a single, unidirectional deformation unless complex hybrid constructs are used. We exploited the combination of mesogen self-assembly, polymer chain elasticity, and polymerization-induced stress to design liquid crystalline elastomers that exhibit two mesophases: chevron smectic C (cSmC) and smectic A (SmA). Inducing the cSmC-SmA–isotropic phase transition led to an unusual inversion of the strain field in the microstructure, resulting in opposite deformation modes (e.g., consecutive shrinkage or expansion and right-handed or left-handed twisting and tilting in opposite directions) and high-frequency nonmonotonic oscillations. Further, this ambidirectional movement is scalable and can be used to generate Gaussian transformations at the macroscale.

36 MATERIALS SCIENCE↗

Deciphering the Evolution of Current Distribution in Hybrid Silver Vanadium Oxide / Carbon Monofluoride Cathodes within Lithium Primary Batteries

For batteries to function effectively all active material must be accessible requiring both electron and ion transport to each particle. A common approach to generating the needed conductive network is the addition of carbon to create a composite electrode. An alternative approach is the electrochemically induced formation of conductive reaction products where the electrochemically generated materials are in intimate contact with the active material contributing to effective connection of each active particle. Furthermore, this study probes silver vanadium oxide (Ag 2 V 4 O 11 , SVO), carbon monofluoride (CF x ), and hybrid SVO/CF x electrodes in lithium batteries. Ex situ XRD identifies Ag 0 as a reduction product from SVO and LiF from CF x that can be followed as a function of depth-of-discharge (DOD). Spatially-resolved operando energy dispersive x-ray diffraction reveals that the presence of SVO alleviates reaction heterogeneity in the electrodes which are electron transfer limited in the absence of sufficient Ag 0 . Synchrotron X-ray tomography on discharged cathodes reveals the distribution of silver particles where the particles are more closely spaced near the current collector indicating multiple nucleation sites for their formation. Finally, operando isothermal microcalorimetry is used to determine the heat dissipation of the parent and hybrid battery types. Using material enthalpy potentials, we determine the current distribution between the two active materials for the discharging hybrid cathode adding further insight to the diffraction analysis. Taken together, these results provide a comprehensive understanding of hybrid SVO/CF x cathodes and give guidance on optimal compositions that balance power and energy density considerations.

36 MATERIALS SCIENCE↗

Orbital selective band re-normalization induced Lifshitz transition in TiSe 2

A Lifshitz transition is a sudden change in Fermi surface topology, often linked to quantum phenomena, with major impact on transport and sometimes superconductivity. Here we demonstrate a Lifshitz transition in TiSe 2 using micro–angle-resolved photoemission spectroscopy. At low temperatures an electron pocket appears at the Brillouin-zone center, whereas at higher temperatures spectral weight from a hole-like valence band dominates the Fermi level. Unlike previously reported cases typically driven by rigid band shifts, in TiSe 2 an orbital-selective strong band renormalization induces the crossover near 160 K. This mechanism naturally explains the longstanding resistivity anomaly of TiSe 2 , which peaks around 160 K. Our results clarify its puzzling transport behavior and open avenues to investigate how periodic lattice distortions interact with strong electronic correlations.

36 MATERIALS SCIENCE↗

Charge density waves in the 2.5-dimensional quantum heterostructure

Charge density wave (CDW) and their interplay with correlated and topological quantum states are at the forefront of condensed matter research. The 4H b -TaS 2 is a CDW ordered quantum heterostructure that is formed by alternative stacking of Mott insulating 1T-TaS 2 and Ising superconducting 1H-TaS 2 . While the $\sqrt{13}$ ×$\sqrt{13}$ and 3 × 3 CDWs have been respectively observed in the bulk 1T-TaS 2 and 2H-TaS 2 , the CDWs and their pivotal role for unconventional superconductivity in the 4⁢Hb-TaS 2 remain unsolved. In this Letter, we reveal the two-dimensional (2D) $\sqrt{13}$ ×$\sqrt{13}$ chiral CDW in the 1T layers and intraunit cell coupled 2D 2 × 2 CDW in the 1H and 1H' layers of 4⁢H b -TaS 2 . Here, our results establish 4⁢H b -TaS 2 a 2.5D quantum heterostructure, where 2D quantum states emerge from 3D crystalline structure.

36 MATERIALS SCIENCE↗

Collimated phase measuring deflectometry II: Re-design of the optical layout for high-curvature surfaces

Collimated phase measuring deflectometry (CPMD) is an optical metrology technique developed to improve upon traditional phase measuring deflectometry (PMD). CPMD utilizes telecentric imaging and collimated structured light illumination to eliminate the height-slope ambiguity present in traditional PMD measurements. After the publication of the first CPMD paper, efforts began to optimize the optical layout of the CPMD system. The first proposed change, and the one detailed in this work, was to move the Fourier transform (FT) lens closer to the surface under test (SUT). Moving the FT lens closer to the SUT meant that for a given FT lens diameter, a larger range of surface slopes on the SUT could be measured. This change to the optical layout was not trivial and introduced at least two concerns that had to be addressed: telecentricity in the imaging path and possible ghost reflections from the re-located FT lens. Here, in this work, we examine how these concerns were addressed and present results showing that the revised optical layout is capable of measurement results at least as good as the original CPMD optical layout. We also demonstrate the increased slope measuring range of the revised optical layout.

47 OTHER INSTRUMENTATION↗

Coexisting kagome and heavy fermion flat bands in YbCr 6 Ge 6

Flat bands, electronic states with nearly dispersionless energy-momentum structure, provide fertile ground for unconventional quantum phases. Recent observations of flat bands at the Fermi level in kagome metals open the possibility of unifying topology and correlation-driven heavy-fermion physics. Here we show that topology and heavy-fermion correlations coexist in the layered kagome metal YbCr 6 Ge 6 . At high temperatures, an intrinsic kagome flat band—arising from frustrated hopping on the kagome lattice—dominates the Fermi level. Upon cooling, localized Yb 4f-states hybridize with the topological kagome flat bands, transforming this state into momentum-independent Kondo resonance states across the entire Brillouin zone. Topological analysis of the hybridization gaps reveals filling-tunable weak and strong topological Kondo-insulating regimes, and identifies a topological Dirac–Kondo semimetal. Taken together, these results identify YbCr 6 Ge 6 as a prototype of a topological heavy-fermion system and a platform where geometric frustration, strong correlations, and topology converge, with broad implications for correlated quantum matter.

36 MATERIALS SCIENCE↗