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At least 163 records · Page 9

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DOE OSTI2022

Discrete Orientations of Interfacial Waters Direct Crystallization of Mica-Binding Proteins

Understanding the basis of templated molecular assembly on a solid surface requires a fundamental comprehension of both short- and long-range aqueous response to the surface under a variety of solution conditions. Herein we provide a detailed picture of how the molecular-scale response to different mica surfaces yields distinct solvent orientations that produce quasi-static directional potentials onto which macromolecules can adsorb. We connect this directionality to observed (a)symmetric epitaxial alignment of designed proteins onto these surfaces, corroborate our findings with 3D atomic force microscopy experiments, and identify slight differences in surface structure as the origin of this effect. Furthermore, our work provides a detailed picture of the intrinsic electrolyte response in the vicinity of mineral interfaces, with clear predictions for experiment, and highlights the role of solvent on the predictive assembly of hierarchical materials on mineral surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Hydrogen defects in LaBi 2 O 4 X (X = Cl, Br, and I) Sillén oxyhalide phases and their impacts on ionic transport

Sillén oxyhalides have recently emerged as promising materials for both photocatalytic and ionic transport applications, yet the role of likely-ubiquitous hydrogen-related defects in these layered compounds remains largely unexplored. Here, we employ first-principles defect calculations to investigate incorporation energetics for hydrogen- and oxygen-related defects, as well as their migration barriers in LaBi 2 O 4 X (X = Cl, Br, I) phases. We find that hydrogen interstitials, particularly protonic species (H i + ), are readily accommodated within the open Bi–O layers. Protons compete with oxygen vacancy donors (V O 2+ ) and charge-compensate with oxygen interstitial acceptors (O i 2− ). By linking hydrogen defect formation to water- and oxygen-related redox equilibria, we reveal that V O 2+ facilitates H i + incorporation, while O i 2− promotes interstitial hydroxide formation, establishing a direct connection between proton and oxide-ion transport. Calculated migration barriers indicate that ionic diffusion is confined to Bi–O layers with low barriers of 0.20–0.25 eV for H i + and 0.14–0.25 eV for V O 2+ , suggesting that the materials contain intrinsic pathways for mixed ionic conduction. These results provide a microscopic picture of hydrogen behavior in Sillén oxyhalides and point to design strategies for integrating protonic and oxide-ion transport in layered oxyhalide electrolytes. Band-edge alignment analysis shows that LaBi 2 O 4 I provides the optimal combination of hydrogen solubility, oxygen defect stability, and mixed ionic conductivity, highlighting its potential for low-temperature electrochemical and energy-conversion applications. Overall, this work establishes the defect-driven origin of hydrogen transport in Sillén oxyhalides and expands their applicability beyond photocatalysis to mixed ionic conduction and hydrogen electrochemistry.

Energy - Conversion↗

NASA NTRS1974

A study of birefringence in the interstellar medium in the direction of the Crab Nebula

The interstellar medium may be regarded as a weak wave plate, the linear birefringence arising from the aligned grains which produce interstellar linear polarization. Using the Crab Nebula as a background source of linearly polarized light we have investigated this birefringence by measurements of circular polarization. The circular component is found to vary with the intrinsic linear polarization in a sinusoidal fashion characteristic of a wave plate with the orientation expected from independent measurements of the interstellar linear polarization in the same direction. Measurements of the wavelength dependence, together with the sense and magnitude of the circular polarization are interpreted as evidence for the dielectric nature of the interstellar grain materials. These observations provide a firm basis for a similar interpretation of the circular polarization of reddened stars. The observations of the stars can then be used to study the grain composition and the structure of the magnetic field in many directions in the Galaxy.

Martin, P. G.↗

DOE OSTI2025

Molecular axis distribution moments in ultrafast transient absorption spectroscopy: A path toward ultrafast quantum state tomography

In ultrafast time-resolved experiments with gas phase molecules, the alignment of the molecular axis relative to the polarization of the interacting laser pulses plays a crucial role in determining the dynamics following this light–matter interaction. The molecular axis distribution is influenced by the interacting pulses and is intrinsically linked to the electronic coherences of the excited molecules. However, in typical theoretical calculations of such interactions, the signal is either calculated for a single molecule in the molecular frame or averaged over all possible molecular orientations to compare with the experiment. Such averaging removes information about anisotropy in the molecular-axis distribution, even though anisotropic contributions can play a significant role in the measured experimental signal. Here, we calculate the laboratory frame transient electronic first-order polarization [P (1) ] spectra in terms of separated molecular frame and laboratory frame quantities. The laboratory frame polarizations are compared with orientation-averaged quantum master equation calculations, demonstrating that orientation-averaging captures only the isotropic contributions. We show that our formalism also allows us to evaluate the anisotropic contributions to the spectrum. Lastly, we discuss the application of this approach to achieve ultrafast quantum state tomography using transient absorption spectroscopy and field observables in nonlinear spectroscopy.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS2012

Integrated Optics Achromatic Nuller for Stellar Interferometry

This innovation will replace a beam combiner, a phase shifter, and a mode conditioner, thus simplifying the system design and alignment, and saving weight and space in future missions. This nuller is a dielectric-waveguide-based, four-port asymmetric coupler. Its nulling performance is based on the mode-sorting property of adiabatic asymmetric couplers that are intrinsically achromatic. This nuller has been designed, and its performance modeled, in the 6.5-micrometer to 9.25-micrometer spectral interval (36% bandwidth). The calculated suppression of starlight for this 15-cm-long device is 10(exp -5) or better through the whole bandwidth. This is enough to satisfy requirements of a flagship exoplanet-characterization mission. Nulling interferometry is an approach to starlight suppression that will allow the detection and spectral characterization of Earth-like exoplanets. Nulling interferometers separate the light originating from a dim planet from the bright starlight by placing the star at the bottom of a deep, destructive interference fringe, where the starlight is effectively cancelled, or nulled, thus allowing the faint off-axis light to be much more easily seen. This process is referred to as nulling of the starlight. Achromatic nulling technology is a critical component that provides the starlight suppression in interferometer-based observatories. Previously considered space-based interferometers are aimed at approximately 6-to-20-micrometer spectral range. While containing the spectral features of many gases that are considered to be signatures of life, it also offers better planet-to-star brightness ratio than shorter wavelengths. In the Integrated Optics Achromatic Nuller (IOAN) device, the two beams from the interferometer's collecting telescopes pass through the same focusing optic and are incident on the input of the nuller.

Ksendzov, Alexander↗

NASA NTRS1986

Evidence for intrinsically asymmetrical radio structure in the nucleus of NGC 6251

High dynamic range VLBI hybrid maps of the nucleus of NGC 6251 at 18 cm have been made in order to study its structure. The maps are consistent with a simple two-sided relativistic beaming model of the nucleus only if the radio axis is aligned within 10 deg of the line of sight and the flow velocity in the two jets is greater than 0.7c. This implies an unreasonably large physical size for the extended radio emission associated with this galaxy. The most plausible alternative explanation is that both jets are transporting energy to the radio lobes continuously, but that the counterjet is much less efficient at converting a fraction of this energy into radio emission than the brighter jet is.

Jones, Dayton L.↗

DOE OSTI2025

Curvature Induced Modifications of Chirality and Magnetic Configuration in Perpendicular Films

Designing curvature in three-dimensional (3D) magnetic nanostructures enables controlled manipulation of local energy landscapes, allowing for the modification of noncollinear spin textures relevant for next-generation spintronic devices. In this study, we experimentally investigate 3D magnetization textures in a Co/Pd multilayer film, exhibiting strong perpendicular magnetic anisotropy (PMA), deposited onto curved Cu nanowire meshes with diameters as small as 50 nm and lengths of several microns. Utilizing magnetic soft X-ray nanotomography, we achieve reconstructions of 3D magnetic domain patterns at approximately 30 nm spatial resolution. This approach provides detailed information on both the orientation and magnitude of magnetization within the film. Our results reveal that interfacial anisotropy in the Co/Pd multilayers drives the magnetization toward the local surface normal. In contrast to typical labyrinth domains observed in planar films, the presence of curved nanowires significantly alters the domain structure, with domains preferentially aligning along the nanowire axis in close proximity, while adopting random orientations farther away. We report direct experimental observation of a curvature-induced Dzyaloshinskii-Moriya interaction (DMI), which is quantified to be approximately one-third of the intrinsic DMI in Co/Pd stacks. The curvature induced DMI enhances stability of Néel-type domain walls. These experimental observations are further supported by micromagnetic simulations. Altogether, our findings demonstrate that introducing curvature into magnetic nanostructures provides a powerful strategy for tailoring complex magnetic behaviors, paving the way for the design of advanced 3D racetrack memory and neuromorphic computing devices.

Raftrey, David↗

DOE OSTI2022

Deterministic fabrication of 3D/2D perovskite bilayer stacks for durable and efficient solar cells

Realizing solution-processed heterostructures is a long-enduring challenge in halide perovskites because of solvent incompatibilities that disrupt the underlying layer. By leveraging the solvent dielectric constant and Gutmann donor number, we could grow phase-pure two-dimensional (2D) halide perovskite stacks of the desired composition, thickness, and bandgap onto 3D perovskites without dissolving the underlying substrate. Characterization reveals a 3D–2D transition region of 20 nanometers mainly determined by the roughness of the bottom 3D layer. Thickness dependence of the 2D perovskite layer reveals the anticipated trends for n-i-p and p-i-n architectures, which is consistent with band alignment and carrier transport limits for 2D perovskites. Here we measured a photovoltaic efficiency of 24.5%, with exceptional stability of T 99 (time required to preserve 99% of initial photovoltaic efficiency) of >2000 hours, implying that the 3D/2D bilayer inherits the intrinsic durability of 2D perovskite without compromising efficiency.

14 SOLAR ENERGY↗

DOE OSTI2021

Monte Carlo simulation of the passage of $\gamma$-rays and $\alpha$-particles in CsI

In this work, theoretical and computational methods for simulating the creation of ionization tracks by fast ions in solids were applied to the passage of a-particles in CsI, an inorganic scintillator commonly used for radiation detection. The methods were implemented in a Monte Carlo program to simulate the interaction of $\alpha$-particles, with incident energies of up to 1 MeV, with CsI. The simulations followed the fate of individual electron-hole pairs and thus allowed for a detailed description of the microscopic structure of ionization tracks created by incident radiation. Simulations were also performed with $\gamma$-rays of the same energy to compare and contrast the ionization tracks obtained with both types of particle. Intrinsic properties such as the mean energy per electron-hole pair, Fano factor, maximum theoretical light yield, and spatial distributions of electron-hole pairs were computed for both $\alpha$-particles and $\gamma$-rays. $\alpha$-particles created cylindrical tracks that were initially aligned with the incident direction and with initial radii of a few nanometers, whereas $\gamma$-rays showed significant scattering, resulting in probability distributions with lower intensities and much greater radial extents.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2012

Toward a New Paradigm for the Unification of Radio Loud AGN and its Connection to Accretion

We recently argued [21J that the collective properties. of radio loud active galactic nuclei point to the existence of two families of sources, one of powerful sources with single velocity jets and one of weaker jets with significant velocity gradients in the radiating plasma. These families also correspond to different accretion modes and therefore different thermal and emission line intrinsic properties: powerful sources have radiatively efficient accretion disks, while in weak sources accretion must be radiatively inefficient. Here, after we briefly review of our recent work, we present the following findings that support our unification scheme: (i) along the broken sequence of aligned objects, the jet kinetic power increases. (ii) in the powerful branch of the sequence of aligned objects the fraction of BLLs decreases with increasing jet power. (iii) for powerful sources, the fraction of BLLs increases for more un-aligned objects, as measured by the core to extended radio emission. Our results are also compatible with the possibility that a given accretion power produces jets of comparable kinetic power.

Georganpoulos, Markos↗

DOE OSTI2020

Simple, compact, high-resolution monochromatic x-ray source for characterization of x-ray calorimeter arrays

X-ray calorimeters routinely achieve very high spectral resolution, typically a few eV full width at half maximum (FWHM). Measurements of calorimeter line shapes are usually dominated by the natural linewidth of most laboratory calibration sources. This compounds the data acquisition time necessary to statistically sample the instrumental line broadening and can add systematic uncertainty if the intrinsic line shape of the source is not well known. To address these issues, we have built a simple, compact monochromatic x-ray source using channel cut crystals. A commercial x-ray tube illuminates a pair of channel cut crystals that are aligned in a dispersive configuration to select the Kα1 line of the x-ray tube anode material. The entire device, including the x-ray tube, can be easily hand-carried by one person and may be positioned manually or using a mechanical translation stage. The output monochromatic beam provides a collimated image of the anode spot with magnification of unity in the dispersion direction (typically 100 μm–200 μm for the x-ray tubes used here) and is unfocused in the cross-dispersion direction so that the source image in the detector plane appears as a line. We measured output count rates as high as 10 count/s/pixel for the Hitomi soft x-ray spectrometer, which had 819 μm square pixels. We implemented different monochromator designs for energies of 5.4 keV (one design) and 8.0 keV (two designs), which have effective theoretical FWHM energy resolution of 0.125 eV, 0.197 eV, and 0.086 eV, respectively; these are well-suited for optimal calibration measurements of state-of-the art x-ray calorimeters. We measured an upper limit for the energy resolution of our Cr Kα1 monochromator of 0.7 eV FWHM at 5.4 keV, consistent with the theoretical prediction of 0.125 eV.

47 OTHER INSTRUMENTATION↗

DOE OSTI2019

A new metal transfer process for van der Waals contacts to vertical Schottky-junction transition metal dichalcogenide photovoltaics

Two-dimensional transition metal dichalcogenides are promising candidates for ultrathin optoelectronic devices due to their high absorption coefficients and intrinsically passivated surfaces. To maintain these near-perfect surfaces, recent research has focused on fabricating contacts that limit Fermi-level pinning at the metal-semiconductor interface. Here, we develop a new, simple procedure for transferring metal contacts that does not require aligned lithography. Using this technique, we fabricate vertical Schottky-junction WS 2 solar cells, with Ag and Au as asymmetric work function contacts. Under laser illumination, we observe rectifying behavior and open-circuit voltage above 500 mV in devices with transferred contacts, in contrast to resistive behavior and open-circuit voltage below 15 mV in devices with evaporated contacts. One-sun measurements and device simulation results indicate that this metal transfer process could enable high specific power vertical Schottky-junction transition metal dichalcogenide photovoltaics, and we anticipate that this technique will lead to advances for two-dimensional devices more broadly.

36 MATERIALS SCIENCE↗

NASA NTRS2020

Simple, Compact, High-Resolution Monochromatic X-Ray Source for Characterization of X-Ray Calorimeter Arrays

M A Leutenegger↗

NASA NTRS1994

The axisymmetric stellar wind of AG Carinae

We present optical linear spectropolarimetry of the Luminous Blue Variable AG Carinae obtained after a recent visual brightness increase. The absence of He II lambda 4686 emission, together with the weakening of the He I spectrum and the appearance of Fe lines in the region around 5300 A, confirm that AG Car has started a new excursion across the HR diagram. The H alpha line profile exhibits very extended line wings that are polarized differently in both amount and position angle from either the continuum or the line core. The polarization changes across H alpha, together with variable continuum polarization, indicate the presence of intrinsic polarization. Coexistence of the line-wing polarization with extended flux-line wings evidences that both are formed by electron scattering in a dense wind. The position angle rotates across the line profiles, in a way that presently available models suggest is due to rotation and expansion of the scattering material. AG Car displays very large variations of its linear polarization with time, Delta P approximately 1.2%, indicating significant variations in envelope opacity. We find that the polarization varies along a preferred position angle of approximately 145 deg (with a scatter of +/- 10 deg) which we interpret as a symmetry axis of the stellar wind (with an ambiguity of 90 deg). This position angle is co-aligned with the major axis of the AG Car ring nebula and perpendicular to the AG Car jet. Our observations thus suggest that the axisymmetric geometry seen in the resolved circumstellar environment at various distances already exists within a few stellar radii of AG Car. From the H alpha polarization profile we deduce an interstellar polarization of Q = 0.31%, U = -1.15% at H alpha. The inferred interstellar polarization implies that the intrinsic polarization is not always of the same sign. This indicates either significant temporal changes in the envelope geometry, or it may arise from effects of multiple scattering in conjunction with density variations.

Schulte-Ladbeck, Regina E.↗

NASA NTRSDate not supplied

Trust-Informed Large Language Models via Word Embedding-Knowledge Graph Alignment

A major weakness of a Large Language Model (LLM) is its tendency to accept information at face value, often leading to injection of erroneous information and inducing a greater probability of hallucinating non-existent information. While Retrieval Augmented Generation (RAG) uses external knowledge sources to bolster LLMs through grounded truth, this work seeks to explore methods to engender a LLM with an intrinsic capability to evaluate an input’s believability without relying on external knowledge sources. We investigate unifying a LLM with a Knowledge Graph (KG) and using the KG to reinforce the LLM’s internal word embedding while also maintaining belief metrics along the edge’s in the KG.

Large Language Model↗

DOE OSTI2020

Polar coupling enabled nonlinear optical filtering at MoS 2 /ferroelectric heterointerfaces

Complex oxide heterointerfaces and van der Waals heterostructures present two versatile but intrinsically different platforms for exploring emergent quantum phenomena and designing new functionalities. The rich opportunity offered by the synergy between these two classes of materials, however, is yet to be charted. Here, we report an unconventional nonlinear optical filtering effect resulting from the interfacial polar alignment between monolayer MoS 2 and a neighboring ferroelectric oxide thin film. The second harmonic generation response at the heterointerface is either substantially enhanced or almost entirely quenched by an underlying ferroelectric domain wall depending on its chirality, and can be further tailored by the polar domains. Unlike the extensively studied coupling mechanisms driven by charge, spin, and lattice, the interfacial tailoring effect is solely mediated by the polar symmetry, as well explained via our density functional theory calculations, pointing to a new material strategy for the functional design of nanoscale reconfigurable optical applications.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Simultaneous Improvements in Efficiency and Stability of Organic Solar Cells via a Symmetric‐Asymmetric Dual‐Acceptor Strategy

Abstract Simultaneously achieving improvements in power conversion efficiency (PCE) and stability is the main task of the current development stage of organic solar cells (OSCs). This work reports a symmetry–asymmetry dual‐acceptor (SADA) strategy to construct ternary devices, which is found to be feasible for increasing both the PCE and the operational lifetime of OSCs. In this contribution, the symmetric acceptor L8‐BO and the asymmetric acceptor BTP‐S9 are blended in equal proportions with polymer donor PM6 for the consideration of absorption spectrum complementarity and cascade energetic alignment. In addition, the features of crystallinity and miscibility of the dual‐acceptor deliver optimized morphology lead to a high PCE of 18.84%. In addition, the asymmetric acceptor BTP‐S9 with a larger dipole moment shows tighter molecular stacking and longer crystal correlation length, which favor intrinsic molecular photostability, and further consolidate the operational lifetime of OSCs when coordinated with L8‐BO. This work demonstrates the efficacy of the SADA strategy for constructing efficient and stable OSCs.

Chemistry↗

DOE OSTI2020

Understanding Microstructural Effects on Dynamic Performance Towards the Development of Shock Metamaterials

With the recent advances in additive manufacturing (AM), long-range periodic lattice assemblies are being developed for vibration and shock mitigation components in aerospace and military applications with unique geometric and topological structures. There has been extensive work in understanding the static properties associated with varying topology of these lattice architectures, but there is almost no understanding of microstructural affects in such structures under high-strain rate dynamic loading conditions. Here we report the shock behavior of lattices with varying intrinsic grain structures achieved by post process annealing. High resolution 316L stainless steel lattices were 3D printed by a laser-powder bed fusion machine and characterized by computed tomography. Subsequent annealing resulted in stress-relieved and recrystallized lattices. Overall the lattices had strong cubic texture aligning with the x-, y- and z-directions of the build with a preference outside the build direction (z). The recrystallized sample had more equiaxed polygonal grains and a layer of BCC ferrite at the surface of the structure approximately 1 grain thick. Upon dynamic compression the as-deposited lattice showed steady compaction behavior while the heat-treated lattices exhibit negative velocity behavior indicative of failure. We attribute this to the stiffer BCC ferrite in the annealed lattices becoming damaged and fragmenting during compression.

36 MATERIALS SCIENCE↗