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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A conservative implicit-PIC scheme for the hybrid kinetic-ion fluid-electron plasma model on curvilinear meshes

We report that the hybrid kinetic-ion fluid-electron plasma model is widely used to study challenging multi-scale problems in space and laboratory plasma physics. Here, a novel conservative scheme for this model employing implicit particle-in-cell techniques is extended to arbitrary coordinate systems via curvilinear maps from logical to physical space. The scheme features a fully non-linear electromagnetic formulation with a multi-rate time advance - including sub-cycling and orbit-averaging for the kinetic ions. By careful choice of compatible particle-based kinetic-ion and mesh-based fluid-electron discretizations in curvilinear coordinates, as well as particle-mesh interpolations and implicit midpoint time advance, the scheme is proven to conserve total energy for arbitrary curvilinear meshes. In the electrostatic limit, the method is also proven to conserve total momentum for arbitrary curvilinear meshes. Although momentum is not conserved for arbitrary curvilinear meshes in the electromagnetic case, it is for an important subset of Cartesian tensor-packed meshes. The scheme and its novel conservation properties are demonstrated for several challenging numerical problems using different curvilinear meshes, including a merging flux-rope simulation for a space weather application, and a helical m = 1 mode simulation for magnetic fusion energy application.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Venturing into Unexplored Phase Space: Synthesis, Structure, and Properties of MgCo 3 B 2 Featuring a Rumpled Kagomé Network

MgCo 3 B 2 , a novel ternary boride in a previously unexplored phase space, was synthesized using the hydride route. In situ powder X-ray diffraction and DFT calculations aided in the discovery of this compound, whose structure was then determined by single-crystal X-ray diffraction. Like the closely related CeCo 3 B 2 , MgCo 3 B 2 crystallizes in centrosymmetric space group P6/mmm (a = 4.883(2) Å, c = 2.926(2) Å at 210 K, Z = 1). Unlike CeCo 3 B 2 , however, it adopts a disordered structure that features a rumpled Kagomé network of Co atoms, and Mg atoms fill the channels of a Co–B framework. Although the structural disorder leads to motifs that are similar to those observed in MgNi 3 B 2 and other related ternary borides, no evidence of an ordered superstructure was found by single-crystal X-ray diffraction or high-resolution powder X-ray diffraction. In the case of CeCo 3 B 2 , boron atoms occupy the center of regular Co 6 trigonal prisms; in MgCo 3 B 2 , boron atoms are shifted from the center of the prism to form B–B dimers with roughly the same length as those found in MgNi 3 B 2 . Magnetic susceptibility data exhibit an unusual temperature dependence that cannot be convincingly modeled by the modified Curie–Weiss equation, consistent with DFT calculations predicting a nonmagnetic ground state. Intrinsic susceptibility at 300 K is 1.42 × 10 –3 emu/mol Oe, which is comparable to that of paramagnetic YCo 3 B 2 and CeCo 3 B 2 with a similar structure and composition. Here, this study showcases the efficacy of combining several methodologies to discover new solids in unexplored phase spaces. This approach includes in situ PXRD data to monitor reactions of precursors upon heating, a diffusion-enhanced synthesis method, and DFT assessment of compound stability.

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

AstroPix: A pixelated HVCMOS sensor for space-based gamma-ray measurement

A next-generation medium-energy gamma-ray telescope targeting the MeV range would address open questions in astrophysics regarding how extreme conditions accelerate cosmic-ray particles, produce relativistic jet outflows, and more. One concept, AMEGO-X, relies upon the mission-enabling CMOS Monolithic Active Pixel Sensor silicon chip AstroPix. AstroPix is designed for space-based use, featuring low noise, low power consumption, and high scalability. Desired performance of the device include an energy resolution of 5 keV (or 10% FWHM) at 122 keV and a dynamic range per-pixel of 25–700 keV, enabled by the addition of a high-voltage bias to each pixel which supports a depletion depth of 500 μ m. This work reports on the status of the AstroPix development process with emphasis on the current version under test, version three (v3), and highlights of version two (v2). Version 3 achieves energy resolution of 10.4 ± 3.2% at 59.5 keV and 94 ± 6 μ m depletion in a low-resistivity test silicon substrate.

Astrophysics instrumentation↗
DOE OSTI2023

Multifidelity uncertainty quantification with models based on dissimilar parameters

Multifidelity uncertainty quantification (MF UQ) sampling approaches have been shown to significantly reduce the variance of statistical estimators while preserving the bias of the highest-fidelity model, provided that the low-fidelity models are well correlated. However, maintaining a high level of correlation can be challenging, especially when models depend on different input uncertain parameters, which drastically reduces the correlation. Existing MF UQ approaches do not adequately address this issue. In this work, we propose a new sampling strategy that exploits a shared space to improve the correlation among models with dissimilar parameterization. We achieve this by transforming the original coordinates onto an auxiliary manifold using the adaptive basis (AB) method (Tipireddy and Ghanem, 2014). The AB method has two main benefits: (1) it provides an effective tool to identify the low-dimensional manifold on which each model can be represented, and (2) it enables easy transformation of polynomial chaos representations from high- to low-dimensional spaces. This latter feature is used to identify a shared manifold among models without requiring additional evaluations. Here we present two algorithmic flavors of the new estimator to cover different analysis scenarios, including those with legacy and non-legacy high-fidelity (HF) data. We provide numerical results for analytical examples, a direct field acoustic test, and a finite element model of a nuclear fuel assembly. For all examples, we compare the proposed strategy against both single-fidelity and MF estimators based on the original model parameterization.

42 ENGINEERING↗
DOE OSTI2023

Crystal plasticity modeling for the strengthening effect of multilayered copper–graphene nanocomposites

The paper explores plastic deformation mechanisms in metal–graphene nanocomposites, illustrating their material strengthening effects through a crystal plasticity finite element (CPFE) model. This model is compared with published experimental results, which have previously shown that the two-dimensional shape of graphene effectively controls dislocation motion and significantly enhances the strength of metals. Simulated nanopillar compression tests, using a physics-based CP model that incorporates surface nucleation and single-arm source dislocation mechanisms, help us understand dislocation motions at submicron length scales. The crystal plasticity models are applied to nanolayered composites with copper grain layers and monolayer graphene, featuring repeat layer spacings of 200 nm, 125 nm, and 70 nm, respectively. This study quantifies the accumulation of dislocations at the graphene interfaces, contributing to the ultra-high strength of copper–graphene composites. Furthermore, a Hall–Petch-like correlation is established between yield strength and the number of embedded graphene layers.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Broadband Light Extraction from Near-Surface NV Centers Using Crystalline-Silicon Antennas

We use crystalline silicon (Si) antennas to efficiently extract broadband single-photon fluorescence from shallow nitrogen-vacancy (NV) centers in diamond into free space. Our design features relatively easy-to-pattern high-index Si resonators on the diamond surface to boost photon extraction by overcoming total internal reflection and Fresnel reflection at the diamond-air interface and providing modest Purcell enhancement, without etching or otherwise damaging the diamond surface. In simulations, ∼17 times more single photons are collected from a single NV center compared to the case without the antenna; in experiments, we observe an enhancement of ∼9 times, limited by spatial alignment between the NV and the antenna. Furthermore, our approach can be readily applied to other color centers in diamond, and more generally to the extraction of light from quantum emitters in wide-bandgap materials.

Antennas↗
DOE OSTI2022

Optical Design of $\mathrm{DEI/ABI}$ System at the $\mathrm{HEX}$ Beamline at the $\mathrm{NSLS-II}$

Diffraction Enhanced Imaging (DEI) or Analyzer Based Imaging (ABI) uses a perfect crystal monochromator and matching analyzer to achieve sensitivity to x-ray refraction and ultra small-angle scattering on the order of 0.01 micro-radians. As such, a thermal bump caused by heat-load in the order of 1 W is detrimental. The heat load at the HEX (High Energy Engineering X-ray) super-conducting wiggler (SCW) beamline, under construction at the NSLS-II, is on the order of 1 kW. How to reconcile the three orders of magnitude difference between the HEX source power and the DEI/ABI requirements? The solution involves using a double-crystal bent-Laue monochromator as pre-monochromator to prepare a beam with a large divergence and bandwidth that is matched to a flat crystal post-monochromator. We show through phase-space (x-ray energy vs. angle as viewed by a flat crystal) analysis and Dumond diagrams that there is indeed a unique bending radius that matches the double-crystal bent-Laue monochromator in phase space to the flat Bragg crystal. The matched system has a desirable feature that the phase space of the bent crystal’s output beam is much larger than that of the flat crystal, making the combined system stable. Based on these considerations, here we present our optical design for performing DEI/ABI at the HEX beamline

36 MATERIALS SCIENCE↗
DOE OSTI2022

The phase and turbulent properties of Cattail

ABSTRACT A recent publication discovered one of the largest filamentary neutral hydrogen features dubbed Cattail from high-resolution Five-hundred-meter Aperture Spherical radio Telescope observations that might be a new galactic arm of the Milky Way. We evaluate the turbulent and phase properties of Cattail via the newly developed Velocity Decomposition Algorithm and Force Balancing Model. We discover that if there exists a phase transition, then Cattail is unlikely in the cold neutral media phase. We also show that the Cattail is two disjoint features in caustics space, suggesting that the Cattail has two different turbulent systems. We check the spectra of the individual system separated via VDA to confirm this argument. We do not exclude the existence of smaller scale cold media being embedded within this structure.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Electron correlations in the cubic paramagnetic perovskite Sr ( V , Mn ) O 3 : Results from fully self-consistent self-energy embedding calculations

In this study, we use the thermodynamically consistent and conserving self-energy embedding theory (SEET) to study the spectra of the prototypical undistorted cubic perovskites SrVO 3 and SrMnO 3 . In the strongly correlated metallic SrVO 3 we find that the usual attribution of the satellite peaks at –1.8 eV to Hund or Hubbard physics in the t 2 g orbitals is inconsistent with our calculations. In the strongly correlated insulator SrMnO 3 we recover insulating behavior due to a feedback effect between the strongly correlated orbitals and the weakly correlated environment. Our calculation shows a systematic convergence of spectral features as the space of strongly correlated orbitals is enlarged, paving the way to a systematic parameter-free study of correlated perovskites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Electronic nature of chiral charge order in the kagome superconductor CsV 3 Sb 5

Kagome superconductors with T C up to 7 K have been discovered for over 40 y. Recently, unconventional chiral charge order has been reported in kagome superconductor KV 3 Sb 5 , with an ordering temperature of one order of magnitude higher than the T C . However, the chirality of the charge order has not been reported in the cousin kagome superconductor CsV 3 Sb 5 , and the electronic nature of the chirality remains elusive. In this paper, we report the observation of electronic chiral charge order in CsV 3 Sb 5 via scanning tunneling microscopy (STM). We observe a 2 × 2 charge modulation and a 1 × 4 superlattice in both topographic data and tunneling spectroscopy. 2 × 2 charge modulation is highly anticipated as a charge order by fundamental kagome lattice models at van Hove filling, and is shown to exhibit intrinsic chirality. We find that the 1 × 4 superlattices form various small domain walls, and can be a surface effect as supported by our first-principles calculations. Crucially, we find that the amplitude of the energy gap opened by the charge order exhibits real-space modulations, and features 2 × 2 wave vectors with chirality, highlighting the electronic nature of the chiral charge order. STM study at 0.4 K reveals a superconducting energy gap with a gap size 2Δ = 0.85 meV, which estimates a moderate superconductivity coupling strength with 2Δ/k B T C = 3.9. Furthermore, when further applying a c-axis magnetic field, vortex core bound states are observed within this gap, indicative of clean-limit superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Regulating loops in de Sitter spacetime

Perturbative quantum field theory (QFT) calculations in de Sitter space are riddled with contributions that diverge over time. These contributions often arise from loop integrals, which are notoriously hard to compute in de Sitter. We discuss an approach to evaluate loop integrals that contribute to equal-time correlators of a scalar field theory in a fixed de Sitter background. Our method is based on the Mellin-Barnes representation of correlation functions, which allows us to regulate loop divergences by adjusting the masses of the fields, or by gently deforming the underlying de Sitter spacetime. The resulting expressions have a similar structure as a standard answer from dimensional regularization in flat space QFT. These features of the regulator are illustrated with two examples, worked out in detail. Along the way, we illuminate the physical origin of these divergences and their interpretation with the machinery of the dynamical renormalization group. Our approach regulates the IR divergences of massless and massive particles in the same way. For massless scalars, the loop corrections can be incorporated as systematic improvements to the stochastic inflation framework, allowing for a more precise description of the IR dynamics of such fields in de Sitter. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2023

THz Plasmonics and Topological Optics of Weyl Semimetals

THz magneto-optical properties of 3D topological Weyl semimetals were investigated with both THz spectroscopy and THz pump-probe measurements. The unique THz effects predicted in these materials may have important applications in THz technology. The electronic band structure was characterized spectroscopically through THz zero-field reflectance and/or cyclotron resonance measurements. The studies included the dynamic chiral pumping and the study of the predicted novel magneto-electric effects arising from the underlying Berry curvature and magneto plasmonic-like effects in the absence of an applied magnetic field. Chiral pumping in the extreme quantum limit was studied on Weyl semimetals to directly probe the chiral N=0 Landau level. Non-linear pump-probe measurements were used to measure the chiral pumping lifetime. Solids with topologically robust electronic states exhibit unusual electronic and optical transport properties that do not exist in other materials. A particularly interesting example is chiral charge pumping, the so-called chiral anomaly, in recently discovered topological Weyl and Dirac semimetals, where simultaneous application of parallel DC electric and magnetic fields creates an imbalance in the number of carriers of opposite topological charge (chirality). In an earlier study we investigated the Weyl metals Na 3 Bi and Cd 3 As 2 . In this grant we followed up with magneto-optical studies of TaAs, another Weyl semimetal. More recently, we have also characterized other Weyl and Dirac systems that have come on line. The Physics community is still looking for the “hydrogen atom” of the Weyl semimetal. CoSi is one promising new system which features Weyl node spacing comparable to the Brillouin zone size. This system may be suitable for study of the predicted chiral plasmons that arise from the Berry curvature in Weyl materials. In other experiments gates can be applied to the samples in order to study the Fermi arc surface states by modulation reflectance spectroscopy at THz frequencies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Yet Another Discriminant Analysis (YADA): A Probabilistic Model for Machine Learning Applications

This paper presents a probabilistic model for various machine learning (ML) applications. While deep learning (DL) has produced state-of-the-art results in many domains, DL models are complex and over-parameterized, which leads to high uncertainty about what the model has learned, as well as its decision process. Further, DL models are not probabilistic, making reasoning about their output challenging. In contrast, the proposed model, referred to as Yet Another Discriminate Analysis(YADA), is less complex than other methods, is based on a mathematically rigorous foundation, and can be utilized for a wide variety of ML tasks including classification, explainability, and uncertainty quantification. YADA is thus competitive in most cases with many state-of-the-art DL models. Ideally, a probabilistic model would represent the full joint probability distribution of its features, but doing so is often computationally expensive and intractable. Hence, many probabilistic models assume that the features are either normally distributed, mutually independent, or both, which can severely limit their performance. YADA is an intermediate model that (1) captures the marginal distributions of each variable and the pairwise correlations between variables and (2) explicitly maps features to the space of multivariate Gaussian variables. Numerous mathematical properties of the YADA model can be derived, thereby improving the theoretic underpinnings of ML. Validation of the model can be statistically verified on new or held-out data using native properties of YADA. However, there are some engineering and practical challenges that we enumerate to make YADA more useful.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Transparent omniphobic thin film articles

An article having a nanostructured surface and a method of making the same are described. The article can include a substrate and a nanostructured layer bonded to the substrate. The nanostructured layer can include a plurality of spaced apart nanostructured features comprising a contiguous, protrusive material and the nanostructured features can be sufficiently small that the nanostructured layer is optically transparent. A surface of the nanostructured features can be coated with a continuous hydrophobic coating. The method can include providing a substrate; depositing a film on the substrate; decomposing the film to form a decomposed film; and etching the decomposed film to form the nanostructured layer.

Aytug, Tolga↗
DOE OSTI2022

Kinematic Variables and Feature Engineering for Particle Phenomenology

Kinematic variables have been playing an important role in collider phenomenology, as they expedite discoveries of new particles by separating signal events from unwanted background events and allow for measurements of particle properties such as masses, couplings, spins, etc. For the past 10 years, an enormous number of kinematic variables have been designed and proposed, primarily for the experiments at the Large Hadron Collider, allowing for a drastic reduction of high-dimensional experimental data to lower-dimensional observables, from which one can readily extract underlying features of phase space and develop better-optimized data-analysis strategies. We review these recent developments in the area of phase space kinematics, summarizing the new kinematic variables with important phenomenological implications and physics applications. We also review recently proposed analysis methods and techniques specifically designed to leverage the new kinematic variables. As machine learning is nowadays percolating through many fields of particle physics including collider phenomenology, we discuss the interconnection and mutual complementarity of kinematic variables and machine learning techniques. We finally discuss how the utilization of kinematic variables originally developed for colliders can be extended to other high-energy physics experiments including neutrino experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Superhydrophobic transparent glass (STG) thin film articles

An article having a nanostructured surface and a method of making the same are described. The article can include a substrate and a nanostructured layer bonded to the substrate. The nanostructured layer can include a plurality of spaced apart nanostructured features comprising a contiguous, protrusive material and the nanostructured features can be sufficiently small that the nanostructured layer is optically transparent. A surface of the nanostructured features can be coated with a continuous hydrophobic coating. The method can include providing a substrate; depositing a film on the substrate; decomposing the film to form a decomposed film; and etching the decomposed film to form the nanostructured layer.

Aytug, Tolga↗
DOE OSTI2022

Anti-fingerprint coatings

An article having a nanostructured surface and a method of making the same are described. The article can include a substrate and a nanostructured layer bonded to the substrate. The nanostructured layer can include a plurality of spaced apart nanostructured features comprising a contiguous, protrusive material and the nanostructured features can be sufficiently small that the nanostructured layer is optically transparent. A continuous layer can be adhered to a plurality of surfaces of the nanostructured features to render the plurality of surfaces of the nanostructured features both hydrophobic and oleophobic with respect to fingerprint oil comprising eccrine secretions and sebaceous secretions, thereby providing an anti-fingerprinting characteristic to the article.

Aytug, Tolga↗