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At least 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Development of magnetic field monitoring system for the MAGIS-100 experiment

The MAGIS-100 collaboration is building a long-baseline atom interferometer designed to investigate dark matter, novel forces, gravitational waves, and quantum science. A major design challenge is external, time-varying magnetic fields, the effect of which can mimic gravitational waves or expected dark matter signals. Several mitigations will be enacted, including mu-metal shielding and a suite of magnetometers. This presentation will discuss the development of a magnetic field monitoring system based on commercial magneto-inductive sensors to be installed at several points along the interferometer.

Arce, Edwin [Unlisted; Fermilab]↗
DOE OSTI2023

Suppression of Midinfrared Plasma Resonance Due to Quantum Confinement in δ-Doped Silicon

The classical Drude model provides an accurate description of the plasma resonance of three-dimensional materials, but only partially explains two-dimensional systems where quantum mechanical effects dominate such as P:δ layers—atomically thin sheets of phosphorus dopants in silicon that induce electronic properties beyond traditional doping. Previously it was shown that P:δ layers produce a distinct Drude tail feature in ellipsometry measurements. However, the ellipsometric spectra could not be properly fit by modeling the δ layer as a discrete layer of classical Drude metal. In particular, even for large broadening corresponding to extremely short relaxation times, a plasma resonance feature was anticipated but not evident in the experimental data. In this work, we develop a physically accurate description of this system, which reveals a general approach to designing thin films with intentionally suppressed plasma resonances. Our model takes into account the strong charge-density confinement and resulting quantum mechanical description of a P:δ layer. Here, we show that the absence of a plasma resonance feature results from a combination of two factors: (i) the sharply varying charge-density profile due to strong confinement in the direction of growth; and (ii) the effective mass and relaxation time anisotropy due to valley degeneracy. The plasma resonance reappears when the atoms composing the δ layer are allowed to diffuse out from the plane of the layer, destroying its well-confined two-dimensional character that is critical to its distinctive electronic properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Atomic structural mechanism for ferroelectric-antiferroelectric transformation in perovskite NaNbO 3

Sodium niobate (NaNbO 3 or NN) is described as “the most complex perovskite system,” which exhibits transitions between, as well as coexistence of, several ferroelectrics (FE) and antiferroelectric (AFE) phases at different temperatures. Recently, solid solutions of NN with stabilized AFE phases(s) have gained attention for energy-related applications, such as high-density energy storage and electrocaloric cooling. A better understanding of the atomic mechanisms responsible for AFE/FE phase transitions in NaNbO 3 can enable a more rational design of its solid-solution systems with tunable functional properties. In this work, we have investigated changes in the average and local atomic structure of NN using a combination of x-ray/neutron diffraction and neutron pair-distribution function (PDF) analyses. The Rietveld refinement of the x-ray/neutron-diffraction patterns indicates a coexistence of the FE Q (P2 1 ma) and AFE P (Pbma) phases in the temperature range of 300 K ≤ T ≤ 615K, while PDF analysis indicated that the local structure (r < 8Å) is better described by a P2 1 ma symmetry. Above 615 K, the average structure transitions to an AFE R phase (Pmmn or Pnma), while PDF analysis shows an increased disordering of the octahedral distortions and Na displacements at the local scale. These results indicate that the average P/Q/R phase transitions in NN can be described as a result of complex ordering of distorted octahedral tilts at the nanoscale and off-centered displacements of the Na atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Monitoring Structural and Electronic Changes of Supported Metal Catalysts Using Combined X‐Ray Techniques

Supported metal nanoparticle catalysts have become increasingly crucial for many catalytic applications. However, long-term catalyst stability remains a problem due to catalyst deactivation caused by coke formation and sintering. The deposition of a thin overcoating via atomic layer deposition (ALD) onto metal-supported nanoparticles has shown to greatly inhibit catalyst deactivation. This work utilizes a model catalyst system comprised of Pt nanoparticles supported on Al 2 O 3 to demonstrate the effect of an atomically thin overcoating on supported metal nanoparticles. Continuous operando small-angle X-ray scattering (SAXS) and X-ray absorption near edge spectroscopy (XANES) monitor structural and electronic changes to the catalyst and overcoating during calcination. SAXS data fitting reveals the formation of nanopores in the overcoating at high temperatures, while XANES monitors the oxidation state of the Pt catalyst. Herein, the usefulness of combined X-ray techniques is demonstrated to characterize supported metal catalysts to further understanding of the synergistic effects of the ALD overcoating to aid in the design of new catalyst materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Manipulating and Probing Ultrafast Atomic and Molecular Dynamics (Final Report)

This program has focused on the exploration and control of dynamics in atoms, small molecules, clusters, and micro- or nano-structures following ultrafast excitation and/or driven by strong oscillating fields. In our principal experiments, gas phase atoms and molecules were exposed to short pulses of electromagnetic radiation with frequencies ranging from THz into the XUV spectral regions, and with durations from picoseconds to attoseconds. The pulses coherently induce and/or probe dynamics in the electronic, vibrational, and rotational degrees of freedom of the targets. The overarching goal of the various projects has been to exploit strong-field processes and/or implement novel ultrafast techniques for manipulating and probing coherent electronic and nuclear motion. Typically, the relevant system evolution occurs over attosecond to picosecond timescales. In doing so, we have gained a more complete picture of correlated multi-particle dynamics in atoms, molecules, and other complex systems and expanded the toolbox of useful techniques for manipulating and probing those dynamics. Grant funds were primarily used to: (i) pay salaries and fringe benefits for the PI and postdocs and stipends, tuition, and health care costs for graduate students; (ii) cover travel expenses for the PI, postdocs, and students to attend and participate in professional meetings, conferences, and workshops; and (iii) purchase research materials, supplies, and equipment required for experiments. The research resulted in the publication of 24 peer reviewed articles (including 1 in Nature Physics, 2 in Nature Communications, 7 in Physical Review Letters, and 12 in Physical Review A), and 4 PhD dissertations. The specific results from different funding periods are summarized separately in the main report.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Surface Density Dependent Catalytic Activity of Single Palladium Atoms Supported on Ceria

The analogy between single-atom catalysts (SACs) and molecular catalysts predicts that the specific catalytic activity of these systems is constant. Here we provide evidence that this prediction is not necessarily true. As a case in point, we show that the specific activity over ceria-supported single Pd atoms linearly increases with metal atom density, originating from the cumulative enhancement of CeO 2 reducibility. The long-range electrostatic footprints (≈1.5 nm) around each Pd site overlap with each other as surface Pd density increases, resulting in an observed deviation from constant specific activity. These cooperative effects exhaust previously active O atoms above a certain Pd density, leading to their permanent removal and a consequent drop in reaction rate. The findings of our combined experimental and computational study show that the specific catalytic activity of reducible oxide-supported single-atom catalysts can be tuned by varying the surface density of single metal atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Effect of quasiperiodic and random noise on many-body dynamical decoupling protocols

Symmetries (and their spontaneous rupturing) can be used to protect and engender novel quantum phases and lead to interesting collective phenomena. In the work of K. Agarwal and I. Martin, the authors described a general dynamical decoupling (polyfractal) protocol that can be used to engineer multiple discrete symmetries in many-body systems. This work expands on the former by studying the effect of quasiperiodic and random noise on such a dynamical scheme. We find generally that relaxation of engineered symmetry generators proceeds by (i) an initial relaxation on microscopic timescales to a prethermal plateau whose height is independent of noise, (ii) a linear relaxation regime with a noise-dependent rate, followed by (iii) a slow logarithmic relaxation regime that is only present for quasiperiodic noise. We glean the essential features of these regimes via scaling collapses and show that they can be generally explained by the spectral properties of the various noise waveforms considered. In particular, the quasiperiodic noise is characterized by highly time-dependent spectrum with a noise floor that mimics white noise, and peaks that grow sharper with time. We argue that both the noise floor and peaks contribute to the initial linear-in-time relaxation while the logarithmic regime is initiated when the peaks become sufficiently well resolved and cease to contribute to further relaxation. Here, we provide numerical evidence to justify these findings.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Computational determination of a primary diffusion mode in γ U-10Mo under irradiation

Low enriched uranium (< 20 % 235 U)-molybdenum (U-Mo) monolithic fuel is the primary candidate for high performance research and test reactors, and is in the process of being qualified to replace highly enriched uranium (≥ 20 % 23 5U) fuel. As part of the qualification process, it is critical to understand and predict the behavior of fission gas bubbles under irradiation, which affects fuel swelling and fuel failure. Mechanistic fuel models are being developed that can both reproduce the existing experimental data for fuel swelling, and be further applied to irradiation conditions beyond the experimental scope. Diffusion of species under irradiation conditions is an important parameter in the mechanistic fuel models; however, no temperature-relevant experimental diffusion data exists. In the present work, radiation-enhanced diffusion coefficients of U, Mo, and Xe in λU-10wt.%Mo were calculated in the temperature range between 300 K and 1400 K via rate-theory models and molecular dynamics simulations with an embedded-atom method interatomic potential for the U-Mo-Xe system. Accordingly, total diffusion coefficients under relevant irradiation conditions are determined using previously obtained intrinsic thermal diffusion and radiation-driven diffusion coefficients, as well as the newly calculated radiation-enhanced diffusion coefficients presented herein. Radiation-enhanced diffusion of U and Mo was dominant in the intermediate temperature range, whereas radiation-enhanced diffusion of Xe did not significantly contribute to total diffusion of Xe at the relevant fission rate densities. Radiation-enhanced diffusion of Xe became faster than both intrinsic thermal diffusion and radiation-driven diffusion at a fission rate density of 5 x 10 22 fissions/m 3 /s, which is higher than the typical fission rate density range in research reactors. The temperature regime that radiation-enhanced diffusion of each element dominated was dependent on the fission rate density. Finally, the total diffusion coefficients of U, Mo, and Xe, updated in this work, will be utilized as parameters in the mechanistic fuel models to help predict the behavior of fission gas bubbles under irradiation more accurately.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Comparison of atomized mass and crater volume in laser ablation

The extent and dynamics of laser ablation are typically studied using crater imaging or by invoking the relationship between atomic emission and the mass removed. The former is a static view of a dynamic process and requires the accumulation of multiple shots in one location. The latter is complex and not absolute without calibration of the optical system with a standard of spectral radiance. We measure the mass of the atomized plume by laser atomic-absorption spectroscopy at 2 µs without external mass calibration; mass uncertainty in laser-ablation atomic absorption spectroscopy (LA-AAS) results from uncertainties in line area fitting, tabulated oscillator strengths, and partition functions as well as a <10% underrepresentation of the mass due to treating the plasma as a single thermodynamic equilibrium. The LA-AAS-measured mass pertains to the atoms in the probed charge states and does not include condensed or molecular species. The ablation efficiency at 300 mbar of helium varies significantly between the two focusing conditions used. A comparison of crater-derived masses and LA-AAS masses suggests that more defocused ablation may result in significant redeposition of material in the crater, distorting the conclusions from drilling studies and crater imaging. More focused ablation conditions result in crater-derived masses that exceed those measured with LA-AAS and suggest melt expulsion or phase explosion.

Merten, Jonathan [Arkansas State University, Jones↗
DOE OSTI2021

Quantum phases of Rydberg atoms on a kagome lattice

Significance Programmable quantum simulators based on Rydberg atom arrays have recently emerged as versatile platforms for exploring exotic many-body phases and quantum dynamics of strongly correlated systems. In this work, we theoretically investigate the quantum phases that can be realized by arranging such Rydberg atoms on a kagome lattice. Along with an extensive analysis of the states which break lattice symmetries due to classical correlations, we identify an intriguing regime that constitutes a promising candidate for hosting a phase with long-range quantum entanglement and topological order. Our results provide a route to experimentally realizing and probing highly entangled quantum matter.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1996

Preliminary Comparison of Two-Way Satellite Time and Frequency Transfer and GPS Common-View Time Transfer During the INTELSAT Field Trial

For a decade and a half Global Positioning System (GPS) common-view time transfer has greatly served the needs of primary timing laboratories for regular intercomparisons of remote atomic clocks. However, GPS as a one-way technique has natural limits and may not meet all challenges of the comparison of the coming new generation of atomic clocks. Two-way satellite time and frequency transfer (TWSTFT) is a promising technique which may successfully complement GPS. For two years, regular TWSTFT's have been performed between eight laboratories situated in both Europe and North America, using INTELSAT satellites. This has enabled an extensive direct comparison to be made between these two high performance time transfer methods. The performance of the TWSTFT and GPS common view methods are compared over a number of time-transfer links. These links use a variety of time-transfer hardware and atomic clocks and have baselines of substantially different lengths. The relative merits of the two time-transfer systems are discussed.

Davis, John A.↗
DOE OSTI2026

Theoretical Insights into Reaction-Induced Transformation and Tuning of Catalytic Behavior in Heterogenous Catalysis

Reaction-induced transformations in heterogenous catalysis represent diverse phenomena that challenge traditional views of static catalyst surfaces. From surface adsorbate dynamics, atomic rearrangements, to composition and phase transitions, these processes reveal the profound differences between idealized model systems under ultrahigh vacuum and the complex, evolving interfaces that govern real catalytic behaviors under reaction conditions. Here, this perspective reviews recent theoretical efforts to provide atomic-level mechanistic insights into significant reaction-induced transformations and their impact on catalytic activity and selectivity. It underscores the need for an integrated framework that combines predictive simulations with operando characterization to uncover active sites and mechanisms under realistic operating conditions. Achieving this requires accelerating existing simulations to fully capture diverse reaction-induced surface dynamics, enabling scalable and accurate modeling of catalysts as condition-dependent, dynamically evolving systems. Such approaches are critical to bridge the gap between theory and practice, offering a pathway to more impactful and predictive catalyst design.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Non-Linear Optics at Twist Interfaces in h-BN/SiC Heterostructures

Understanding the emergent electronic structure in twisted atomically thin layers has led to the exciting field of twistronics. However, practical applications of such systems are challenging since the specific angular correlations between the layers must be precisely controlled and the layers have to be single crystalline with uniform atomic ordering. Here, in this work, an alternative, simple, and scalable approach is suggested, where nanocrystalline two-dimensional (2D) film on 3D substrates yields twisted-interface-dependent properties. Ultrawide-bandgap hexagonal boron nitride (h-BN) thin films are directly grown on high in-plane lattice mismatched wide-bandgap silicon carbide (4H-SiC) substrates to explore the twist-dependent structure-property correlations. Concurrently, nanocrystalline h-BN thin film shows strong non-linear second-harmonic generation and ultra-low cross-plane thermal conductivity at room temperature, which are attributed to the twisted domain edges between van der Waals stacked nanocrystals with random in-plane orientations. First-principles calculations based on time-dependent density functional theory manifest strong even-order optical nonlinearity in twisted h-BN layers. This work unveils that directly deposited 2D nanocrystalline thin film on 3D substrates could provide easily accessible twist-interfaces, therefore enabling a simple and scalable approach to utilize the 2D-twistronics integrated in 3D material devices for next-generation nanotechnology.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Thermodynamically Optimized Machine-Learned Reaction Coordinates for Hydrophobic Ligand Dissociation

Ligand unbinding is mediated by its free energy change, which has intertwined contributions from both energy and entropy. It is important, but not easy, to quantify their individual contributions to the free energy profile. We model hydrophobic ligand unbinding for two systems, a methane particle and a C 60 fullerene, both unbinding from hydrophobic pockets in all-atom water. Using a modified deep learning framework, we learn a thermodynamically optimized reaction coordinate to describe the hydrophobic ligand dissociation for both systems. Interpretation of these reaction coordinates reveals the roles of entropic and enthalpic forces as the ligand and pocket sizes change. In both cases, we observe that the free-energy barrier to unbinding is dominated by entropy considerations. Furthermore, the process of methane unbinding is driven by methane solvation, while fullerene unbinding is driven first by pocket wetting and then fullerene wetting. For both solutes, the direct importance of the distance from the binding pocket to the learned reaction coordinate is present, but low. Furthermore, our framework and subsequent feature important analysis thus give useful thermodynamic insight into hydrophobic ligand dissociation problems that are otherwise difficult to glean.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Environmental Durability Issues for Solar Power Systems in Low Earth Orbit

Space solar power systems for use in the low Earth orbit (LEO) environment experience a variety of harsh environmental conditions. Materials used for solar power generation in LEO need to be durable to environmental threats such as atomic oxygen, ultraviolet (UV) radiation, thermal cycling, and micrometeoroid and debris impact. Another threat to LEO solar power performance is due to contamination from other spacecraft components. This paper gives an overview of these LEO environmental issues as they relate to space solar power system materials. Issues addressed include atomic oxygen erosion of organic materials, atomic oxygen undercutting of protective coatings, UV darkening of ceramics, UV embrittlement of Teflon, effects of thermal cycling on organic composites, and contamination due to silicone and organic materials. Specific examples of samples from the Long Duration Exposure Facility (LDEF) and materials returned from the first servicing mission of the Hubble Space Telescope (HST) are presented. Issues concerning ground laboratory facilities which simulate the LEO environment are discussed along with ground-to-space correlation issues.

Degroh, Kim K.↗
NASA NTRS2012

Instrument Suite for Vertical Characterization of the Ionosphere-Thermosphere System

A document describes a suite that provides four simultaneous ion and neutral-atom measurements as a function of altitude, with variable sensitivity for neutral atmospheric species. The variable sensitivity makes it possible to extend the measurements over the altitude range of 100 to more than 700 km. The four instruments in the suite are (1) a neutral wind-temperature spectrometer (WTS), (2) an ion-drift ion-temperature spectrometer (IDTS), (3) a neutral mass spectrometer (NMS), and (4) an ion mass spectrometer (IMS).

Herrero, Federico↗