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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Mechanical Behavior Assessment of Ti-6Al-4V ELI Alloy Produced by Laser Powder Bed Fusion

The present work correlates the quasi-static, tensile mechanical properties of additively manufactured Ti-6Al-4V extra low interstitial (ELI, Grade 23) alloy to the phase constituents, microstructure, and fracture surface characteristics that changed with post-heat treatment of stress relief (670 °C for 5 h) and hot isostatic pressing (HIP with 100 MPa at 920 °C for 2 h under an Ar atmosphere). Ti-6Al-4V ELI alloy tensile specimens in both the horizontal (i.e., X and Y) and vertical (Z) directions were produced by the laser powder bed fusion (LPBF) technique. Higher yield strength (1141 MPa), higher tensile strength (1190 MPa), but lower elongation at fracture (6.9%), along with mechanical anisotropy were observed for as-stress-relieved (ASR) samples. However, after HIP, consistent and isotropic mechanical behaviors were observed with a slight reduction in yield strength (928 MPa) and tensile strength (1003 MPa), but with a significant improvement in elongation at fracture (16.1%). Phase constituents of acicular α' phase in ASR and lamellar α + β phases in HIP samples were observed and quantified to corroborate the reduction in strength and increase in ductility. The anisotropic variation in elongation at fracture observed for the ASR samples, particularly built in the build (Z) direction, was related to the presence of “keyhole” porosity.

42 ENGINEERING↗
DOE OSTI2022

Models to Incorporate Reaction Mechanisms into DG-OSPREY: Fixed-Bed Simulations for Organic Iodides Capture Using Ag 0 Z

As one of the most potent radioisotopes released during spent nuclear fuel reprocessing, 129 I is strictly regulated and must be removed before discharge. Organic iodides (primarily alkyl iodides with different chain lengths, i.e., CH 3 I, C 4 H 9 I, and C 12 H 25 I) comprise ~2% of the total iodine in the reprocessing off-gases and are primarily present in vessel off-gas (VOG). Reduced silver mordenite (Ag 0 Z) is predominantly considered for the removal of radioiodine; however, its capture performance and underlying interaction processes with long-chain organic iodides are not fully understood. Two major tasks were accomplished in this study. First, to improve upon the previous experimental studies where Ag 0 Z was used to capture CH 3 I, C 4 H 9 I, and C 12 H 25 I at different concentrations, we comprehensively investigated the corresponding capture mechanisms by characterizing fully loaded Ag 0 Z samples. Second, computational codes were implemented to perform fixed-bed simulations that account for transport and reaction mechanisms. Scanning electron microscopy with energy dispersive X-ray analysis (SEM-EDX), powder X-ray diffraction (PXRD), UV-visible diffuse reflectance spectroscopy (UV-vis DRS), and thermogravimetric analysis (TGA) were conducted on Ag 0 Z samples that are saturated with I 2 , CH 3 I, C 4 H 9 I, and C 12 H 25 I), respectively. Results indicate that AgI is the predominant adsorption product regardless of the adsorbed iodine species, yet alkyl iodides with different carbon chain lengths may have different compositions of α- and γ-AgI. Synchrotron pair distribution function (PDF) measurements and TGA coupled with a Fourier transformed infrared detector (TGA FTIR) have been performed, and experimental data are currently analyzed. Results are expected to provide further insights into the adsorption mechanisms. The fixed-bed capture performance for CH 3 I was successfully simulated by solving mathematical equations that describe the underlying transport processes and adsorption reactions. The computational framework, Catalytic After Treatment System (CATS), that was originated in our research group, was used to solve the governing equations. Kinetic parameters, including the pore diffusivity and reaction rate constant were obtained by optimization techniques using data from thin-bed experiments performed at Oak Ridge National Laboratory. The performance of a deep bed predicted using the optimized parameters showed promising agreement with the experimental data.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Cu site differentiation in tetracopper(I) sulfide clusters enables biomimetic N 2 O reduction

Copper clusters feature prominently in both metalloenzymes and synthetic nanoclusters that mediate catalytic redox transformations of gaseous small molecules. Such reactions are critical to biological energy conversion and are expected to be crucial parts of renewable energy economies. However, the precise roles of individual metal atoms within clusters are difficult to elucidate, particularly for cluster systems that are dynamic under operating conditions. Here, we present a metal site-specific analysis of synthetic Cu 4 (μ 4 -S) clusters that mimic the Cu Z active site of the nitrous oxide reductase enzyme. Leveraging the ability to obtain structural snapshots of both inactive and active forms of the synthetic model system, we analyzed both states using resonant X-ray diffraction anomalous fine structure (DAFS), a technique that enables X-ray absorption profiles of individual metal sites within a cluster to be extracted independently. Using DAFS, we found that a change in cluster geometry between the inactive and active states is correlated to Cu site differentiation that is presumably required for efficient activation of N 2 O gas. More precisely, we hypothesize that the Cu δ+ ∙∙∙Cu δ- pairs produced upon site differentiation are poised for N 2 O activation, as supported by computational modeling. These results provide an unprecedented level of detail on the roles of individual metal sites within the synthetic cluster system and how those roles interplay with cluster geometry to impact the reactivity function. We expect this fundamental knowledge to inform understanding of metal clusters in settings ranging from (bio)molecular to nanocluster to extended solid systems involved in energy conversion.

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

Linking emergent phenomena and broken symmetries through one-dimensional objects and their dot/cross products

Abstract The symmetry of the whole experimental setups, including specific sample environments and measurables, can be compared with that of specimens for observable physical phenomena. We, first, focus on one-dimensional (1D) experimental setups, independent from any spatial rotation around one direction, and show that eight kinds of 1D objects (four; vector-like, the other four; director-like), defined in terms of symmetry, and their dot and cross products are an effective way for the symmetry consideration. The dot products form a Z 2 × Z 2 × Z 2 group with Abelian additive operation, and the cross products form a Z 2 × Z 2 group with Abelian additive operation or Q 8 , a non-Abelian group of order eight, depending on their signs. Those 1D objects are associated with characteristic physical phenomena. When a 3D specimen has symmetry operational similarity (SOS) with (identical or lower, but not higher, symmetries than) an 1D object with a particular phenomenon, the 3D specimen can exhibit the phenomenon. This SOS approach can be a transformative and unconventional avenue for symmetry-guided materials designs and discoveries.

Physics↗
DOE OSTI2024

Measurement of the small-scale 3D Lyman- α forest power spectrum

Small-scale correlations measured in the Lyman-α (Lyα) forest encode information about the intergalactic medium and the primordial matter power spectrum. In this article, we present and implement a simple method to measure the 3-dimensional power spectrum, P 3D , of the Lyα forest at wavenumbers k corresponding to small, ~ Mpc scales. In order to estimate P 3D from sparsely and unevenly distributed data samples, we rely on averaging 1-dimensional Fourier Transforms, as previously carried out to estimate the 1-dimensional power spectrum of the Lyα forest, P 1D . Further, this methodology exhibits a very low computational cost. We confirm the validity of this approach through its application to Nyx cosmological hydrodynamical simulations. Subsequently, we apply our method to the eBOSS DR16 Lyα forest sample, providing as a proof of principle, a first P 3D measurement averaged over two redshift bins z = 2.2 and z = 2.4. This work highlights the potential for forthcoming P 3D measurements, from upcoming large spectroscopic surveys, to untangle degeneracies in the cosmological interpretation of P 1D .

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Dynamics of Aqueous Electrolyte Solutions: Challenges for Simulations

This Perspective article focuses on recent simulation work on the dynamics of aqueous electrolytes. It is well-established that full-charge, nonpolarizable models for water and ions generally predict solution dynamics that are too slow in comparison to experiments. Models with reduced (scaled) charges do better for solution diffusivities and viscosities but encounter issues describing other dynamic phenomena such as nucleation rates of crystals from solution. Polarizable models show promise, especially when appropriately parametrized, but may still miss important physical effects such as charge transfer. First-principles calculations are starting to emerge for these properties that are in principle able to capture polarization, charge transfer, and chemical transformations in solution. Finally, while direct ab initio simulations are still too slow for simulations of large systems over long time scales, machine-learning models trained on appropriate first-principles data show significant promise for accurate and transferable modeling of electrolyte solution dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Making ultrastrong steel tough by grain-boundary delamination

Developing ultrahigh-strength steels that are ductile, fracture resistant, and cost effective would be attractive for a variety of structural applications. We show that improved fracture resistance in a steel with an ultrahigh yield strength of nearly 2 gigapascals can be achieved by activating delamination toughening coupled with transformation-induced plasticity. Delamination toughening associated with intensive but controlled cracking at manganese-enriched prior-austenite grain boundaries normal to the primary fracture surface dramatically improves the overall fracture resistance. As a result, fracture under plane-strain conditions is automatically transformed into a series of fracture processes in “parallel” plane-stress conditions through the thickness. The present “high-strength induced multidelamination” strategy offers a different pathway to develop engineering materials with ultrahigh strength and superior toughness at economical materials cost.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The spatial wavefunction of half-integer spins

Within a nonrelativistic framework, spin is generally included as an intrinsic angular momentum. It is proposed here that consistent results can be obtained with a spatial wavefunction of an oriented complex exponential ${e}^{\mp {\boldsymbol{i}}\hat{{\bf{a}}}\varphi }$, where the bivector ${\boldsymbol{i}}\hat{{\bf{a}}}$ is written in terms of the pseudoscalar i = e x e y e z and the axis of rotation given by the unit vector $\hat{{\bf{a}}}$, which is generally an (effective) magnetic field direction (this can also be written as ${e}^{\mp i{\boldsymbol{\sigma }}\cdot \hat{{\bf{a}}}\varphi }$ in terms of the Pauli vector σ). The wavefunction is a multivector and not a complex scalar. The signs in the exponential correspond to the two directions of rotation around the axis. The transformation properties of these wavefunctions are given by the Pauli spinors. Finally, spin can be viewed as a zero-point rotation arising from the noncommutativity of the momentum and the vector potential.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Imaging interfacial topography with coherent x-ray reflectivity

The use of coherent x-ray reflectivity to image interfaces is illustrated using model calculations for three cases: a thin film, a semi-infinite substrate, and a coherently strained epitaxial thin film. The intensities and phases of the coherent scattering signals are calculated based on a fully atomistic model (where the phases are assumed to have been recovered by a phasing algorithm). Here, we describe the characteristics of the effective density that are obtained by direct inverse Fourier transformation of the complex structure factors, using a window function to define the data range. These effective densities include significant artifacts like oscillations and negative values derived from the finite vertical momentum transfer of the window function. Two approaches are described to extract the surface topography from the effective densities for three-dimensional visualization: (i) multiplying the effective density by a phase factor and (ii) analyzing the data as a hybrid structure factor F(x, Q z ). The explicit surface sensitivity and specificity of measurements is illustrated when the film or substrate Bragg peaks are excluded. These considerations show that images of interfacial topography can be obtained using currently available experimental capabilities with parameters corresponding to epitaxial thin films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Co-precipitation induces changes to iron and carbon chemistry and spatial distribution at the nanometer scale

Association of organic matter (OM) with mineral phases via co-precipitation is expected to be a widespread process in environments with high OM input and frequent mineral dissolution and re-precipitation. In contrast to surface area-limited adsorption processes, co-precipitation may allow for greater carbon (C) accumulation. However, the potential sub-micrometer scale structural and compositional differences that affect the bioavailability of co-precipitated C are largely unknown. In this work, we used a combination of high-resolution analytical electron microscopy and bulk spectroscopy to probe interactions between a mineral phase (ferrihydrite, nominally Fe 2 O 3 •0.5H 2 O) and organic soil-derived water-extractable OM (WEOM). In co-precipitated WEOM-Fe, nanometer-scale scanning transmission electron microscopy with electron energy loss spectroscopy (STEM-EELS) revealed increased Fe(II) and less Fe aggregation relative to adsorbed WEOM-Fe. Spatially distinct lower- and higher-energy C regions were detected in both adsorbed and co-precipitated WEOM-Fe. In co-precipitates, lower-energy aromatic and/or substituted aromatic C was spatially associated with reduced Fe(II), but higher-energy oxidized C was enriched at the oxidized Fe(III) interface. Therefore, we show that co-precipitation does not constitute a non-specific physical encapsulation of C that only affects Fe chemistry and spatial distribution, but may cause a bi-directional set of reactions that lead to spatial separation and transformation of both Fe and C forms. In particular, we propose that abiotic redox reactions between Fe and C via substituted aromatic groups (e.g., hydroquinones) play a role in creating distinct co-precipitate composition, with potential implications for its mineralization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

An x-ray penumbral imager for measurements of electron–temperature profiles in inertial confinement fusion implosions at OMEGA

Hot-spot shape and electron temperature (T e ) are key performance metrics used to assess the efficiency of converting shell kinetic energy into hot-spot thermal energy in inertial confinement fusion implosions. X-ray penumbral imaging offers a means to diagnose hot-spot shape and T e , where the latter can be used as a surrogate measure of the ion temperature (T i ) in sufficiently equilibrated hot spots. We have implemented a new x-ray penumbral imager on OMEGA. We demonstrate minimal line-of-sight variations in the inferred T e for a set of implosions. Furthermore, we demonstrate spatially resolved T e measurements with an average uncertainty of 10% with 6 μm spatial resolution.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Phonon-induced rotation of the electronic nematic director in superconducting Bi 2 Se 3

The doped topological insulator A x Bi 2 Se 3 , with A = {Cu,Sr,Nb}, becomes a nematic superconductor below T c ≈ 3–4 K. The associated electronic nematic director is described by an angle α and is experimentally manifested in the elliptical shape of the in-plane critical magnetic field H c2 . Because of the threefold rotational symmetry of the lattice, α is expected to align with one of three high-symmetry directions corresponding to the in-plane nearest-neighbor bonds, consistent with a Z 3 -Potts nematic transition. Here, we show that the nematic coupling to the acoustic phonons, which makes the nematic correlation length tend to diverge along certain directions only, can fundamentally alter this phenomenology in trigonal lattices. Compared to hexagonal lattices, the former possesses a sixth independent elastic constant c14 due to the fact that the in-plane shear strain doublet (ε xx – ε yy , – 2ε xy ) and the out-of-plane shear strain doublet (2ε yz , – 2ε zx ) transform as the same irreducible representation. We find that, when c 14 overcomes a threshold value, which is expected to be the case in doped Bi 2 Se 3 , the nematic director α unlocks from the high-symmetry directions due to the competition between the quadratic phonon-mediated interaction and the cubic nematic anharmonicity. This implies the breaking of the residual in-plane twofold rotational symmetry (C 2x ), resulting in a triclinic phase. Furthermore, we discuss the implications of these findings for the structure of nematic domains, for the shape of the in-plane H c2 in A x Bi 2 Se 3 , and for the presence of nodes inside the superconducting state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Towards Multilayered Coatings of 304L Stainless Steels Using Friction Surfacing

Abstract The objective of this work is to study friction surfacing process variability when depositing multilayered coatings. This is motivated by the need to maintain deposition quality when depositing multiple friction surfacing layers, whether for repair, remanufacturing, or new part creation using this solid-state metal additive manufacturing process. In this study, 10-mm-diameter 304L stainless steel rods were used to create up to five layers of 40-mm-long coatings on 304L substrates using a constant set of processing parameters. In-process measurement of forces (X, Y, Z), flash temperature, flash geometry, layer temperature, and post-process measurement of layer geometry, microhardness, and microstructure are used to characterize changes in the friction surfacing process as more layers are deposited. It was observed that with increasing layers: layer thickness and deposition efficiency decrease; offsetting of the deposition towards the retreating side, and temperature in the deposited layer increase; and flash temperature does not change. Metallurgical analyses of friction-surfaced cross-sections revealed fine grain refinement and transformation of base austenite to strain-induced martensite. It is concluded that the process parameters need to be adjusted even after the second or third layer is deposited, corrections to the tool path are required after a couple of layers, and the measured process forces, as well as deposited layer temperature, may be useful to monitor and control the process and its instabilities.

Engineering↗
DOE OSTI2023

Digital Signal Processing Using Deep Neural Networks

Currently there is great interest in the utility of deep neural networks (DNNs) for the physical layer of radio frequency (RF) communications. In this manuscript we describe a custom DNN specially designed to solve problems in the RF domain. Our model leverages the mechanisms of feature extraction and attention through the combination of an autoencoder convolutional network with a transformer network, to accomplish several important communications network and digital signals processing (DSP) tasks. We also present a new open dataset and physical data augmentation model that enables training of DNNs that can perform automatic modulation classification, infer, and correct transmission channel effects, and directly demodulate baseband RF signals.

42 ENGINEERING↗
DOE OSTI2024

Room-temperature spin injection across a chiral perovskite/III–V interface

Spin accumulation in semiconductor structures at room temperature and without magnetic fields is key to enable a broader range of optoelectronic functionality. Current efforts are limited owing to inherent inefficiencies associated with spin injection across semiconductor interfaces. Here we demonstrate spin injection across chiral halide perovskite/III-V interfaces achieving spin accumulation in a standard semiconductor III-V (Al x Ga 1-x ) 0.5 In 0.5 P multiple quantum well light-emitting diode. The spin accumulation in the multiple quantum well is detected through emission of circularly polarized light with a degree of polarization of up to 15 ± 4%. The chiral perovskite/III-V interface was characterized with X-ray photoelectron spectroscopy, cross-sectional scanning Kelvin probe force microscopy and cross-sectional transmission electron microscopy imaging, showing a clean semiconductor/semiconductor interface at which the Fermi level can equilibrate. Finally, these findings demonstrate that chiral perovskite semiconductors can transform well-developed semiconductor platforms into ones that can also control spin.

14 SOLAR ENERGY↗
DOE OSTI2025

Evaluating pulse-shaping capabilities of next-generation pulsed power architectures

This project evaluated the pulse shaping capabilities of next-generation pulsed power (NGPP) architectures. NGPP architectures share several common attributes including multiple independent pulse-generation lines, a radial water-insulated impedance transformer, and a central vacuum insulated load region. A multi-module circuit model was developed, incorporating independent pulse-generation lines and a 2-D transmission line mesh of the radial impedance transformer to assess the effects of azimuthal asymmetry in pulse-shaped experiments. Circuit model simulations demonstrated that NGPP architectures are able to produce the the desired current pulse shapes for exemplar NGPP experiments. Additionally, the project explored automated methods for experiment design, including derivative -ree optimization and machine learning. Pulse-shaped experiments require designers to determine machine parameters that reliably produce the desired current pulse at the load, a process that typically relies on expert knowledge and iterative adjustments using the Z circuit model. Given the increased complexity of NGPP systems, this manual approach may be impractical. While the evaluated methods do not eliminate the need for manual iteration, they can reduce the time required for experiment design. Derivative-free optimization automates much of the trial-and-error process, providing a close starting point for manual adjustments or making small modifications to near-final designs. Meanwhile, deep neural network methods can generate a good qualitative match to the desired current pulse in under one second without requiring circuit model simulations.

42 ENGINEERING↗
DOE OSTI2021

Evaluation of Histone Deacetylase Inhibitors as Radiosensitizers for Proton and Light Ion Radiotherapy

Significant opportunities remain for pharmacologically enhancing the clinical effectiveness of proton and carbon ion-based radiotherapies to achieve both tumor cell radiosensitization and normal tissue radioprotection. We investigated whether pretreatment with the hydroxamate-based histone deacetylase inhibitors (HDACi) SAHA (vorinostat), M344, and PTACH impacts radiation-induced DNA double-strand break (DSB) induction and repair, cell killing, and transformation (acquisition of anchorage-independent growth in soft agar) in human normal and tumor cell lines following gamma ray and light ion irradiation. Treatment of normal NFF28 primary fibroblasts and U2OS osteosarcoma, A549 lung carcinoma, and U87MG glioma cells with 5–10 µM HDACi concentrations 18 h prior to cesium-137 gamma irradiation resulted in radiosensitization measured by clonogenic survival assays and increased levels of colocalized gamma-H2AX/53BP1 foci induction. We similarly tested these HDACi following irradiation with 200 MeV protons, 290 MeV/n carbon ions, and 350 MeV/n oxygen ions delivered in the Bragg plateau region. Unlike uniform gamma ray radiosensitization, effects of HDACi pretreatment were unexpectedly cell type and ion species-dependent with C-12 and O-16 ion irradiations showing enhanced G0/G1-phase fibroblast survival (radioprotection) and in some cases reduced or absent tumor cell radiosensitization. DSB-associated foci levels were similar for proton-irradiated DMSO control and SAHA-treated fibroblast cultures, while lower levels of induced foci were observed in SAHA-pretreated C-12 ion-irradiated fibroblasts. Fibroblast transformation frequencies measured for all radiation types were generally LET-dependent and lowest following proton irradiation; however, both gamma and proton exposures showed hyperlinear transformation induction at low doses (≤25 cGy). HDACi pretreatments led to overall lower transformation frequencies at low doses for all radiation types except O-16 ions but generally led to higher transformation frequencies at higher doses (>50 cGy). The results of these in vitro studies cast doubt on the clinical efficacy of using HDACi as radiosensitizers for light ion-based hadron radiotherapy given the mixed results on their radiosensitization effectiveness and related possibility of increased second cancer induction.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Electrochemical ion insertion from the atomic to the device scale

Electrochemical ion insertion involves coupled ion–electron transfer reactions, transport of guest species and redox of the host. The hosts are typically anisotropic solids with 2D conduction planes but can also be materials with 1D or isotropic transport pathways. These insertion compounds have traditionally been studied in the context of energy storage but also find extensive applications in electrocatalysis, optoelectronics and computing. Recent developments in operando, ultrafast and high-resolution characterization methods, as well as accurate theoretical simulation methods, have led to a renaissance in the understanding of ion-insertion compounds. In this Review, we present a unified framework for understanding insertion compounds across timescales and length scales ranging from atomic to device levels. Using graphite, transition metal dichalcogenides, layered oxides, oxyhydroxides and olivines as examples, we explore commonalities in these materials in terms of point defects, interfacial reactions and phase transformations. We illustrate similarities in the operating principles of various ion-insertion devices, ranging from batteries and electrocatalysts to electrochromics and thermal transistors, with the goal of unifying research across disciplinary boundaries.

36 MATERIALS SCIENCE↗