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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Correlated Double-Electron Additions at the Edge of a Two-Dimensional Electronic System

We create laterally large and low-disorder GaAs quantum-well-based quantum dots that act as small two-dimensional electron systems. We monitor tunneling of single electrons to the dots by means of capacitance measurements and identify single-electron capacitance peaks in the addition spectrum from occupancies of one up to thousands of electrons. The data show two remarkable phenomena in the Landau level filling factor range ν = 2 to ν = 5 in selective probing of the edge states of the dot: (i) Coulomb blockade peaks arise from the entrance of two electrons rather than one; (ii) at and near ν = 5/2 and at fixed gate voltage, these double-height peaks appear uniformly in a magnetic field with a flux periodicity of h/2e, but they group into pairs at other filling factors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

The role of Ca-bridged organic matter in an alkaline soil, as revealed by multimodal chemical imaging

Mineral–organic matter (OM) studies have predominantly focused on acidic soils that are abundant in iron (Fe) oxides and aluminum (Al) oxides. We have probed mineral–OM interactions in an alkaline or calcareous soil of the Aridisols class. Unlike the role of Fe and Al, the role of Ca-minerals (particularly calcite), which are ubiquitous in alkaline soils, in OM sequestration is not well understood. Multiple recent model studies with aqueous Ca2+ or synthetic calcite and a suite of OM compounds have shown Ca-OM assemblages to be spatially correlated with calcite at the microscale. To study the chemical state of both Ca and Fe and their competing role in soil organic matter (SOM) stabilization, we performed laboratory characterization using x-ray diffraction, Mössbauer spectroscopy, x-ray photoelectron spectroscopy, scanning electron microscopy, and scanning transmission electron microscopy, alongside synchrotron-based microscale chemical imaging using scanning transmission x-ray microscopy combined with near-edge x-ray absorption fine structure. Ca mineral–organic associations were found to be ubiquitous in this system and are likely critical for understanding SOM stabilization/degradation in alkaline soils. From our findings on mineralogy, speciation, and the nature of Ca-OM bridging, we identified differences in C and Ca chemistry based on the relative location of OM to Ca minerals. The OM near the calcite crystal was enriched in lipid and protein moieties, Ca-OM next to Fe minerals displayed a strong contribution from aromatic compounds, while on the surface of microbes, the carbonate was believed to be of microbial in origin, as also suggested by preliminary works reporting on the formation of amorphous calcite or nano-calcite. In Ca-OM admixed with carbonate, it was difficult to distinguish Ca-associated OM from amorphous calcite or nano-calcite.

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

IMoFi (Intelligent Model Fidelity): Physics-Based Data-Driven Grid Modeling to Accelerate Accurate PV Integration Updated Accomplishments

This report summarizes the work performed under a project funded by U.S. DOE Solar Energy Technologies Office (SETO), including some updates from the previous report SAND2022-0215, to use grid edge measurements to calibrate distribution system models for improved planning and grid integration of solar PV. Several physics-based data-driven algorithms are developed to identify inaccuracies in models and to bring increased visibility into distribution system planning. This includes phase identification, secondary system topology and parameter estimation, meter-to-transformer pairing, medium-voltage reconfiguration detection, determination of regulator and capacitor settings, PV system detection, PV parameter and setting estimation, PV dynamic models, and improved load modeling. Each of the algorithms is tested using simulation data and demonstrated on real feeders with our utility partners. The final algorithms demonstrate the potential for future planning and operations of the electric power grid to be more automated and data-driven, with more granularity, higher accuracy, and more comprehensive visibility into the system.

14 SOLAR ENERGY↗
DOE OSTI2018

Topological circuits of inductors and capacitors

Alternating current (ac) circuits can have electromagnetic edge modes protected by symmetries, analogous to topological band insulators or semimetals. How to make such a topological circuit? This paper illustrates a particular design idea by analyzing a series of topological circuits consisting purely of inductors (L) and capacitors (C) connected to each other by wires to form periodic lattices. All the examples are treated using a unifying approach based on Lagrangians and the dynamical H-matrix. First, the building blocks and permutation wiring are introduced using simple circuits in one dimension, the SSH transmission line and a braided ladder analogous to the ice-tray model also known as the π-flux ladder. Then, more general building blocks (loops and stars) and wiring schemes (m-shifts) are introduced. The key concepts of emergent pseudo-spin degrees of freedom and synthetic gauge fields are discussed, and the connection to quantum lattice Hamiltonians is clarified. A diagrammatic notation is introduced to simplify the design and presentation of more complicated circuits. These building blocks are then used to construct topological circuits in higher dimensions. The examples include the circuit analog of Haldane’s Chern insulator in two dimensions and quantum Hall insulator in four dimensions featuring finite second Chern numbers. The topological invariants and symmetry protection of the edge modes are discussed based on the H-matrix.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Atomistic simulations of dislocation mobility in refractory high-entropy alloys and the effect of chemical short-range order

Abstract Refractory high-entropy alloys (RHEAs) are designed for high elevated-temperature strength, with both edge and screw dislocations playing an important role for plastic deformation. However, they can also display a significant energetic driving force for chemical short-range ordering (SRO). Here, we investigate mechanisms underlying the mobilities of screw and edge dislocations in the body-centered cubic MoNbTaW RHEA over a wide temperature range using extensive molecular dynamics simulations based on a highly-accurate machine-learning interatomic potential. Further, we specifically evaluate how these mechanisms are affected by the presence of SRO. The mobility of edge dislocations is found to be enhanced by the presence of SRO, whereas the rate of double-kink nucleation in the motion of screw dislocations is reduced, although this influence of SRO appears to be attenuated at increasing temperature. Independent of the presence of SRO, a cross-slip locking mechanism is observed for the motion of screws, which provides for extra strengthening for refractory high-entropy alloy system.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Microbeam X-Ray Absorption Near-Edge Spectroscopy of Alloying Elements in the Oxide Layers of Irradiated Zircaloy-2

Hydrogen pickup of zirconium-based fuel cladding and structural materials during in-reactor corrosion can degrade fuel components because the ingress of hydrogen can lead to the formation of brittle hydrides. In the boiling water reactor (BWR) environment, Zircaloy-2 fuel cladding and structural components such as water rods and channels can experience accelerated hydrogen pickup, whereas Zircaloy-4 components exposed to similar conditions do not. Because the principal difference between the two alloys is that Zircaloy-2 contains nickel, accelerated hydrogen pickup has been hypothesized to result from the presence of nickel. However, an understanding of the mechanism by which this acceleration occurs is still lacking. We investigated the link between hydrogen pickup and the oxidation behavior of alloying elements when incorporated into the oxide layers formed on zirconium alloys when corroded in the reactor. Synchrotron radiation microbeam X-ray absorption near-edge spectroscopy (XANES) at the Advanced Photon Source was performed on carefully selected BWR-corroded Zircaloy-2 water rods at an assembly-averaged burnup ranging from 32.8 to 74.6 GWd/MTU to determine the oxidation states of alloying elements, such as iron and nickel, within the oxide layers as a function of distance from the oxide-metal interface at high burnup. Samples were chosen for comparison based on having similar oxide thicknesses, processing, elevation, reactors, and fluences but different hydrogen pickup fractions. Examinations of the oxide layers formed on these samples showed that (1) the oxidation states of these alloying elements changed with distance from the oxide-metal interface, (2) these elements exhibited delayed oxidation relative to the host zirconium, and (3) nickel in Zircaloy-2 remained metallic in the oxide layer at a longer distance from the oxide-metal interface than iron. An analysis of these results showed an apparent correlation between the delayed oxidation of nickel and higher hydrogen pickup of Zircaloy-2 at high burnup.

alloying elements↗
DOE OSTI2018

Selection of a two-dimensional image edge using polarisation-independent acousto-optic diffraction

A method for filtering two-dimensional distributions of light-wave spatial frequencies, based on the use of polarisation-independent acousto-optic (AO) Bragg diffraction, is proposed. This method provides a maximally possible transmission bandwidth of spatial frequencies and a minimum size of the resolved AO element. A selection of a two-dimensional edge in the zero Bragg order is demonstrated. The main theoretical conclusions are experimentally confirmed using a paratellurite AO filter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Carbon Mineralization of Sulfate Wastes Containing Pb: Synchrotron Pb M3-Edge XANES Analysis of Simultaneous Heavy Metal and Carbon Sequestration

Sulfate wastes are produced in large quantities and contain toxic heavy metals such as lead (Pb), posing environmental risks. Because of favorable solubility differences, these wastes can be repurposed for engineered carbon dioxide (CO 2 ) sequestration. Understanding the fate and mobility of heavy metals during this process is important. This study focuses on Pb and the effect of zinc (Zn) on Pb in carbon mineralization. Synthesized gypsum was treated with a carbonate-rich solution at pH 11.5 to convert the sulfates to carbonates. Aqueous solutions and mineral solids were analyzed. Synchrotron-based micro-X-ray fluorescence and a novel application of Pb M3-edge X-ray absorption near-edge structure provided detailed insights into Pb distribution and mineral forms. Results showed significant reductions in aqueous Pb and Zn concentrations, indicating effective metal sequestration. Carbon mineralization transformed Pb from soluble anglesite (PbSO 4 ) into insoluble cerussite (PbCO 3 ) and hydrocerussite (Pb 3 (CO 3 ) 2 (OH) 2 ). Pb primarily precipitated onto calcium carbonate surfaces through surface-mediated precipitation reactions. While the presence of Zn modified crystallization dynamics, it did not impede Pb sequestration and potentially enhanced surface reactivity, facilitating greater Pb immobilization. These findings highlight carbon mineralization as a sustainable approach to immobilize toxic metals in sulfate wastes while advancing CO 2 sequestration efforts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Engineering Edge States of Graphene Nanoribbons for Narrow-Band Photoluminescence

Solid-state narrow-band light emitters are on-demand for quantum optoelectronics. Current approaches based on defect engineering in low-dimensional materials usually introduce a broad range of emission centers. Here, we report narrow-band light emission from covalent heterostructures fused to the edges of graphene nanoribbons (GNRs) by controllable on-surface reactions from molecular precursors. Two types of heterojunction (HJ) states are realized by sequentially synthesizing GNRs and graphene nanodots (GNDs) and then coupling them together. HJs between armchair GNDs and armchair edges of the GNR are coherent and give rise to narrow-band photoluminescence. In contrast, HJs between the armchair GNDs and the zigzag ends of GNRs are defective and give rise to nonradiative states near the Fermi level. At low temperatures, sharp photoluminescence emissions with peak energy range from 2.03 to 2.08 eV and line widths of 2–5 meV are observed. Furthermore, the radiative HJ states are uniform, and the optical transition energy is controlled by the band gaps of GNRs and GNDs. As these HJs can be synthesized in a large quantity with atomic precision, this finding highlights a route to programmable and deterministic creation of quantum light emitters.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Thermal properties of the metallic delafossite PdCo⁢O 2 : A combined experimental and first-principles study

Metallic delafossite materials (e.g., PdCo⁢O 2 , PtCo⁢O 2 ), have attracted much recent attention due to record-high oxide conductivities, the origins of which remain unclear. Relatively little attention has been paid to their related thermal properties, however. Here, we address this via wide temperature range experimental studies of the crystal structure, thermal expansion, and specific heat of single-crystal PdCo⁢O 2 , combined with density-functional theory (DFT) calculations of the electronic and phononic densities of states, and thus thermal properties. PdCo⁢O 2 is shown to retain the $R\bar{3}m$ space group from 12 to 1000 K, exhibiting a- and c-axis thermal expansion in good quantitative agreement with DFT-based lattice dynamics calculations. The Co-O bond lengths additionally elucidate the stability of the low-spin state of the nominally Co 3+ ions, which is a notable difference between the edge-shared Co-O octahedra in PdCo⁢O 2 and the corner-shared octahedra in Co-based perovskites. Measurements of specific heat from 1.9 to 400 K provide accurate values for the Debye temperature and Sommerfeld coefficient, the phononic part being describable via a combined Debye-Einstein approach (accounting for high-frequency oxygen-related optical phonons), with excess intermediate-temperature specific heat due to a prominent low-energy peak in the phonon density of states. Most significantly, all electronic and phononic contributions to the specific heat are shown to be remarkably closely reproduced by DFT-based calculations, establishing quantitative understanding of key thermal properties of the metallic delafossite PdCo⁢O 2 .

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

The Porous Microstructure Analysis (PuMA) software

The open-source Porous Microstructure Analysis (PuMA) software was created to offer an efficient framework for determining material properties from 3D microstructures. Its development was inspired by progress in X-ray microtomography, an imaging technology that captures the internal structure of materials in 3D, and even in a 4D temporal context. Over recent years, this method has transformed the domain of materials science due to its capability to non-destructively examine material microstructures while presenting digital data about their geometrical details. It has provided insights into materials relevant to several NASA missions, including heatshields, parachute fabrics, meteorites, and other advanced composites. PuMA, in its current version 3, delivers an array of features, spanning from basic geometric insights of a microstructure to intricate anisotropic thermo-elastic and chemical behavior. Specifically, the software evaluates morphological attributes (specific surface area, volume fractions, mean intercept lengths, orientation) and physical characteristics (conductivity, elasticity, permeability, and tortuosity). Additionally, it can model material degradation processes, such as oxidation and surface chemistry interactions. The software can generate synthetic microstructures, from straightforward geometrical designs to intricate woven and non-woven geometries. Coupling material generation and characterization enables parametric studies and sensitivity analysis to optimize the microstructural performance and inform design decisions and reliability assessment based on uncertainty quantification. A recent addition to PuMA includes the TomoSAM plugin, devised to incorporate the cutting-edge Segment Anything Model (SAM) into our image segmentation workflow. SAM is a promptable deep learning model that can identify objects and create image masks in a zero-shot manner, based only on a few user clicks. The synergy between these tools aids in the segmentation of complex 3D datasets from tomography and other imaging techniques, which would otherwise require a laborious manual segmentation process.

Tomography↗
DOE OSTI2020

Multimodal Imaging of Autofluorescent Sites Reveals Varied Chemical Speciation in SSZ-13 Crystals

In this report a multimodal imaging study of chabazite is used to analyse emissive deposits. A notable difference is seen in the morphology of agglomerated surface deposits and larger subsurface deposits. Comparison of the distribution of organic residue throughout the crystal volume and XRF mapping is demonstrating that a fluorescence-based technique can also be used to indirectly comment on the compositional chemistry of the inorganic framework. A multimodal imaging study of chabazite is used to show the distribution of and discriminate between different emissive deposits arising as a result of the detemplation process. Confocal imaging, 3D fluorescence lifetime imaging, 3D multispectral fluorescence imaging, and Raman mapping are used to show three different types of emissive behaviours each characterised by different spatial distributions, trends in lifetime, spectral signals, and Raman signatures. A notable difference is seen in the morphology of agglomerated surface deposits and larger subsurface deposits, which experience lifetime augmentation due to spatial confinement. The distribution of organic residue throughout the crystal volume is comparable to XRF mapping that shows Si enrichment on the outer edges and higher Al content through the centre, demonstrating that a fluorescence-based technique can also be used to indirectly comment on the compositional chemistry of the inorganic framework.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Unveiling the Redox Noninnocence of Metallocorroles: Exploring K-Edge X-ray Absorption Near-Edge Spectroscopy with a Multiconfigurational Wave Function Approach

X-ray absorption near-edge spectroscopy (XANES) is an advanced technique for probing the local electronic structure of catalysts, effectively identifying the noninnocent nature of ligands in transition-metal complexes. Metallocorroles with noninnocent corrole rings exhibit unusual electronic structures that challenge traditional density functional theory (DFT) methods, necessitating more rigorous approaches to describe electron correlation accurately. We explored K-edge XANES spectra of Fe, Mn, and Co metallocorroles using TDDFT and wave function-based methods. This is the first investigation employing multireference methods, specifically RASSCF, RASPT2, and MC-PDFT, to analyze the redox noninnocent nature of metallocorroles reflected in their XANES spectra. We quantified the noninnocent character of the corrole and the oxidation states of the metals, capturing more than singly excited excitations responsible for the pre-edge peak. Our findings demonstrate the importance of these advanced computational techniques for accurately predicting XANES spectra, providing a reliable understanding of the electronic properties of such complexes. In conclusion, this study offers a new strategy for investigating ligand redox noninnocence via integrated experimental and computational XANES.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Development of Holmium-163 electron-capture spectroscopy with transition-edge sensors

Calorimetric decay energy spectroscopy of electron-capture-decaying isotopes is a promising method to achieve the sensitivity required for electron neutrino mass measurement. The very low total nuclear decay energy (Q EC < 3 keV) and short half-life (4570 years) of 163 Ho make it attractive for high-precision electron-capture spectroscopy (ECS) near the kinematic endpoint, where the neutrino momentum goes to zero. In the ECS approach, an electron-capture-decaying isotope is embedded inside a microcalorimeter designed to capture and measure the energy of all the decay radiation except that of the escaping neutrino. We have developed a complete process for proton irradiation-based isotope production, isolation, and purification of 163 Ho. We have developed transition-edge sensors for this measurement and methods for incorporating 163 Ho into high-resolution microcalorimeters, and have measured the electron-capture spectrum of 163 Ho. Finally, we present our work in these areas and discuss the measured spectrum and its comparison to current theory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2007

Modeling Creep-Induced Stress Relaxation at the Leading Edge of SiC/SiC Airfoils

Anticipating the implementation of advanced SiC/SiC composites into internally cooled airfoil components within the turbine section of future aero-propulsion engines, the primary objective of this study was to develop physics-based analytical and finite-element modeling tools to predict the effects of composite creep and stress relaxation at the airfoil leading edges, which will generally experience large thermal gradients at high temperatures. A second objective was to examine how some advanced NASA-developed SiC/SiC systems coated with typical EBC materials would behave as leading edge materials in terms of long-term steady-state operating temperatures. Because of the complexities introduced by mechanical stresses inherent in internally cooled airfoils, a simple cylindrical thin-walled tube model subjected to thermal stresses only is employed for the leading edge, thereby obtaining a best-case scenario for the material behavior. In addition, the SiC/SiC composite materials are assumed to behave as isotropic materials with temperature-dependent viscoelastic creep behavior as measured in-plane on thin-walled panels. Key findings include: (1) without mechanical stresses and for typical airfoil geometries, as heat flux is increased through the leading edge, life-limiting tensile crack formation will occur first in the hoop direction on the inside wall of the leading edge; (2) thermal gradients through all current SiC/SiC systems should be kept below approx.300 F at high temperatures to avoid this cracking; (3) at temperatures near the maximum operating temperatures of advanced SiC/SiC systems, thermal stresses induced by the thermal gradients will beneficially relax with time due to creep; (4) although stress relaxation occurs, the maximum gradient should still not exceed 300oF because of residual tensile stress buildup on the airfoil outer wall during cool-down; and (5) without film cooling and mechanical stresses, the NASA-developed N26 SiC/SiC system with thru-thickness Sylramic-iBN fiber reinforcement and a typical EBC coating has the potential of offering a maximum long-term steady-state operating temperature of approx.3100 F at the surface of the EBC.

Lang, Jerry↗
NASA NTRS1988

Highly automated transmission-edge mapping

Instrumentation and software are described, which are used to determine maps of properties of materials based on optical transmission spectra. In addition to a Fourier transform spectrometer, the hardware includes an xy-stage containing a small stationary aperture and two computer controlled stepper motors for positioning the sample. This idea has been used for years but this implementation is highly automated compared to those previously described. All mapping has been in the 2-15 micron wavelength range but this is not an inherent limitation of the technique. In this spectral range, useful results may be obtained with apertures as small as 25 microns in diameter. The software is described including the algorithm for obtaining the cut-on wavelength from a semiconductor spectrum. Data from both transverse slices and longitudinal slabs of narrow bandgap alloy semiconductors are shown including composition maps for materials solidified with convex and concave growth interfaces.

Szofran, F. R.↗
DOE OSTI2016

Approximating the near-edge mass absorption coefficients for Ni using an ultra-thin bimetal foil

In an effort to improve the characteristics of a fluorescing metal-foil-based beam position monitor, a new bimetal ultra-thin (0.98/0.67 µm) Ti–Ni foil was introduced to replace an existing single-element ultra-thin 0.5 µm thick Cr foil. During characterization it was determined that absorption measurements on the bimetal foil could be used to fit the Ni mass absorption coefficients accurately in the vicinity of the Ni K edge. Comparison with experimental results from the literature demonstrated that the fitting procedure produced coefficients with uncertainties of the order of ±1%. Once determined, these fit coefficients allowed the thickness of an independently mounted 8 µm thick Ni foil to be computed from absorption measurements instead of relying on a tool-based measurement of the foil thickness. Using the 8 µm thick foil, a continuous map of Ni mass absorption coefficients was produced at 1 eV resolution throughout the near-edge region. Lastly, this high-resolution map marks a significant improvement over the existing NIST XCOM or FFAST database mass absorption coefficients, which have estimated errors of 10–20% for the near-edge region.

36 MATERIALS SCIENCE↗