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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 OSTI2022

Strong Upper-Plate Heterogeneity at the Hikurangi Subduction Margin (North Island, New Zealand) Imaged by Adjoint Tomography

We use earthquake-based adjoint tomography to invert for three-dimensional structure of the North Island, New Zealand, and the adjacent Hikurangi subduction zone. The study area, having a shallow depth to the plate interface below the North Island, offers a rare opportunity for imaging material properties at an active subduction zone using land-based measurements. Starting from an initial model derived using ray tomography, we perform iterative model updates using spectral element and adjoint simulations to fit waveforms with periods ranging from 4–30 s. We perform 28 model updates using an L-BFGS optimization algorithm, improving data fit and introducing P- and S-wave velocity changes of up to ±30%. Resolution analysis using point spread functions show that our measurements are most sensitive to heterogeneities in the upper 30 km. The most striking velocity changes coincide with areas related to the active Hikurangi subduction zone. Lateral velocity structures in the upper 5 km correlate well with New Zealand geology. Here, the inversion reveals increased along-strike heterogeneity on the margin. In Cook Strait we observe a low-velocity zone interpreted as deep sedimentary basins. In the central North Island, low-velocity anomalies are linked to surface geology, and we relate velocity structures at depth to crustal magmatic activity below the Taupō Volcanic Zone.

58 GEOSCIENCES↗
DOE OSTI2021

Scattering Matrix Determination in Crystalline Materials from 4D Scanning Transmission Electron Microscopy at a Single Defocus Value

Recent work has revived interest in the scattering matrix formulation of electron scattering in transmission electron microscopy as a stepping stone toward atomic-resolution structure determination in the presence of multiple scattering. Here, we discuss ways of visualizing the scattering matrix that make its properties clear. Through a simulation-based case study incorporating shot noise, we shown how regularizing on this continuity enables the scattering matrix to be reconstructed from 4D scanning transmission electron microscopy (STEM) measurements from a single defocus value. Intriguingly, for crystalline samples, this process also yields the sample thickness to nanometer accuracy with no a priori knowledge about the sample structure. The reconstruction quality is gauged by using the reconstructed scattering matrix to simulate STEM images at defocus values different from that of the data from which it was reconstructed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Soft sample deformation, damage and induced electromechanical property changes in contact- and tapping-mode atomic force microscopy

Probe-induced soft sample damage in atomic force microscopy (AFM), as well as the resulting alteration of local mechanical and electrical properties of the material are explored, specifically comparing contact-mode and intermittent-contact-mode imaging methods. In our experiments, performed on conductive polymer films, induced changes are present in contact-mode imaging while they are negligible or absent in tapping-mode imaging. Here, to understand this result, a viscoelastic parameter extraction is performed, which suggests that permanent sample deformation can readily occur for tip-sample interactions with a duration on the timescale of contact-mode interactions. Using the extracted viscoelastic parameters, a dynamic AFM simulation is conducted, which suggests that the material responds more elastically with reduced or absent sample damage in tapping-mode AFM, due to the higher rate of mechanical deformation and shorter timescales.

42 ENGINEERING↗
DOE OSTI2021

Compact spectroscopy of keV to MeV X-rays from a laser wakefield accelerator

We reconstruct spectra of secondary X-rays from a tunable 250–350 MeV laser wakefield electron accelerator from single-shot X-ray depth-energy measurements in a compact (7.5 × 7.5 × 15 cm), modular X-ray calorimeter made of alternating layers of absorbing materials and imaging plates. X-rays range from few-keV betatron to few-MeV inverse Compton to > 100 MeV bremsstrahlung emission, and are characterized both individually and in mixtures. Geant4 simulations of energy deposition of single-energy X-rays in the stack generate an energy-vs-depth response matrix for a given stack configuration. An iterative reconstruction algorithm based on analytic models of betatron, inverse Compton and bremsstrahlung photon energy distributions then unfolds X-ray spectra, typically within a minute. We discuss uncertainties, limitations and extensions of both measurement and reconstruction methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

X-ray and Neutron Radiography for Quantitative Material Reconstructions

Radiography is a powerful tool to determine the interior structure of objects. X-ray radiography is widely used and provides high-resolution images, though X-rays have limited transmission through materials of high atomic number (Z) and density. In contrast, neutrons can penetrate many materials that are heavily attenuating to X-rays, such as metals, providing contrast in the inner layers of highly attenuating items. Past work has shown the value in using both X-ray and neutron radiography for estimating material thicknesses, though that work was limited to simulated data. Here, we demonstrate quantitative material reconstructions using experimental X-ray and neutron radiography data from lab-based systems, accurately modeling radiography system responses to within a few percent to enable quantitative measures of material thickness. We demonstrate the utility of neutron radiography and X-ray radiography for these quantitative reconstructions and introduce methods for using their complementarity to improve image quality and optimize experimental design.

Gilbert, Andrew J.↗
DOE OSTI2025

Single-shot in-line x-ray phase-contrast imaging of void-shockwave interactions in fusion energy materials

Recent breakthroughs in nuclear fusion, specifically the report of reactions exceeding scientific breakeven at the National Ignition Facility (NIF), highlight the potential of inertial fusion energy (IFE) as a sustainable and virtually limitless energy source. However, further progress in IFE requires characterization of defects in ablator materials and how they affect fuel capsule compression. Voids within the ablator can degrade energy yield, but their impact on the density distribution has primarily been studied through simulations, with limited high-resolution experimental validation. To address this, we used the x-ray free-electron laser (XFEL) at the matter in extreme conditions (MECs) instrument at the Linac coherent light source (LCLS) to capture 2D x-ray phase-contrast (XPC) images of a void-bearing sample with a composition similar to inertial confinement fusion (ICF) ablators. By driving a compressive shockwave through the sample using MEC's long-pulse laser system, we analyzed how voids influence shockwave propagation and density distribution during compression. To quantify this impact, we extracted phase information using two phase retrieval algorithms. First, we applied the contrast transfer function (CTF) method, paired with Tikhonov regularization and a fast optimization approach to generate an initial phase estimate. We then refined the result using a projected gradient descent (PGD) method that works directly with the sample's refractive index. Comparing these results with radiation adaptive grid Eulerian (xRAGE) radiation hydrodynamic simulations enables identification of model validation needs or improvements. By calculating phase maps in situ, it becomes possible to reconstruct areal density maps, improving understanding of laser-capsule interactions and advancing IFE research.

Hodge, D. S. [Colorado State Univ., Fort Collins, ↗
DOE OSTI2025

Measurement of post-disruption runaway electron kinetic energy and pitch angle during final loss instability in DIII-D

Post-disruption runaway electron (RE) kinetic energy K and pitch angle sin$\vartheta$ are critical parameters for determining resulting first wall material damage during wall strikes, but are very challenging to measure experimentally. During the final loss instability, confined RE K and sin$\vartheta$ are reconstructed during center-post wall strikes for both high impurity (high-Z) and low impurity (low-Z) plasmas by combining soft x-ray, hard x-ray, synchrotron emission, and total radiated power measurements. Deconfined (wall impacting) RE sin$\vartheta$ is then reconstructed for these shots by using time-decay analysis of infra-red imaging. Additionally, deconfined RE K and sin$\vartheta$ are reconstructed for a low-Z downward loss shot by analyzing resulting damage to a sacrificial graphite dome limiter. The damage analysis uses multi-step modeling simulating plasma instability, RE loss orbits, energy deposition, and finally material expansion (MARS-F, KORC, GEANT-4, and finally COMSOL). Overall, mean kinetic energies are found to be in the range $\langle$$K$$\rangle$ $≈ 3-4$ MeV for confined REs. KORC simulations indicate that the final loss instability process does not change individual RE kinetic energy K. In conclusion, confined RE pitch angles are found to be fairly low initially pre-instability, $\langle$sin$\vartheta$$\rangle$ $≈ 0.1 – 0.2$, but appear to increase roughly 2x, to $\langle$sin$\vartheta$$\rangle$ $≈ 0.3 – 0.4$ for both confined and deconfined REs during instability onset in the low-Z case; this increase is not observed in the high-Z case.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

A Denoising Autoencoder for Improved Kikuchi Pattern Quality and Indexing in Electron Backscatter Diffraction

The rapid collection and indexing of electron diffraction patterns as produced via electron backscatter diffraction (EBSD) has enabled crystallographic orientation and structural determination, as well as additional property-determining strain and dislocation density information with increasing speed, resolution, and efficiency. Pattern indexing quality is reliant on the noise of the collected electron diffraction patterns, which is often convoluted by sample preparation and data collection parameters. EBSD acquisition is sensitive to many factors and thus can result in low confidence index (CI), poor image quality (IQ), and improper minimization of fit, which can result in noisy datasets and misrepresent the microstructure. In an attempt to enable both higher speed EBSD data collection and enable greater orientation fit accuracy with noisy datasets, an image denoising autoencoder was implemented to improve pattern quality. Here, we show that EBSD data processed through the autoencoder results in a higher CI, IQ, and a more accurate degree of fit. In addition, using denoised datasets in HR-EBSD cross correlative strain analysis can result in reduced phantom strain from erroneous calculations due to the increased indexing accuracy and improved correspondence between collected and simulated patterns.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Layer Time Control for Large Scale Additive Manufacturing Using High Performance Computing

This work proposes to optimize an additive manufacturing AM process to reduce energy and printing cost. The polymer AM process is inherently dependent on the time-temperature history of each layer to maintain geometric tolerances and mechanical integrity. Our preliminary study shows that regression-based layer time control model using thermal images could result in up to 30% build time reduction for simple geometries. This proposed work would use high-performance computing (HPC) to couple the data-driven model with thermal simulation for better predicting layer temperature profiles, improving throughput of large-scale additive manufacturing, and reducing its energy cost. We have developed a method to optimize a layer deposition time (a.k.a. layer time) for large-scale AM via physics-based simulations. A long layer time leads to an over-cooled surface on which a new layer is deposited, and therefore, it may result in a weak bonding or debonding between layers, cracking, or warping. A short layer time leads to a high temperature of the structure due to insufficient cooling, and therefore, the structure may not be stiff enough and may collapse during manufacturing. Therefore, it is important to estimate the optimal layer time in additive manufacturing for a high-quality product. The temperature of a top layer right before deposition is recommended to be slightly higher than the glass temperature of the material. A temperature cooling was approximated to an exponential function of time, and the optimized layer time was obtained based on a target temperature while maintaining a minimal printing time. The material used is carbon fiber-reinforced polycarbonate (CF/PC), and the large-scale deposition system used is LSAM TM from Thermwood Corporation. Three different layer time cases were used for experiments, and a series of thermal images were obtained via an infra-red (IR) camera during the entire AM processes. AM process simulations were performed using a finite element method and the temperature profiles from the simulation were in good agreements with those from experiments. The layer time optimization was performed based on the temperature profiles from the simulations. A layer temperature with the optimal layer time was confirmed as the target temperature through simulation. In addition to the development of a layer time optimization method, we have developed a numerical framework for AM simulation with element activations in sync with toolpath, based on an open source finite element framework, DEAL.II. A major portion of this work was presented at SAMPE 2022 Conference and Exhibition on May 2022, and published in Proceedings of SAMPE 2022.

42 ENGINEERING↗
DOE OSTI2020

Observations of grain-boundary phase transformations in an elemental metal

The theory of grain boundary (the interface between crystallites, GB) structure has a long history 1 and the concept of GBs undergoing phase transformations was proposed 50 years ago 2,3 . The underlying assumption was that multiple stable and metastable states exist for different GB orientations 4,5,6 . The terminology ‘complexion’ was recently proposed to distinguish between interfacial states that differ in any equilibrium thermodynamic property 7 . Different types of complexion and transitions between complexions have been characterized, mostly in binary or multicomponent systems 8,9,10,11,12,13,14,15,16,17,18,19 . Simulations have provided insight into the phase behaviour of interfaces and shown that GB transitions can occur in many material systems 20,21,22,23,24 . However, the direct experimental observation and transformation kinetics of GBs in an elemental metal have remained elusive. In this work we demonstrate atomic-scale GB phase coexistence and transformations at symmetric and asymmetric $[11\bar{1}]$ tilt GBs in elemental copper. Atomic-resolution imaging reveals the coexistence of two different structures at Σ19b GBs (where Σ19 is the density of coincident sites and b is a GB variant), in agreement with evolutionary GB structure search and clustering analysis 21,25,26 . We also use finite-temperature molecular dynamics simulations to explore the coexistence and transformation kinetics of these GB phases. Our results demonstrate how GB phases can be kinetically trapped, enabling atomic-scale room-temperature observations. Our work paves the way for atomic-scale in situ studies of metallic GB phase transformations, which were previously detected only indirectly 9,15,27,28,29 , through their influence on abnormal grain growth, non-Arrhenius-type diffusion or liquid metal embrittlement.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mechanical behavior analysis using small-size graphite disc compression testing with digital image correlation methods

The ASTM International Standard Test Method for Tensile Stress-Strain of Carbon and Graphite (ASTM C749) requires dog-bone shaped specimens. Unfortunately, specimen sizes required in ASTM C749 are much too large for irradiation within a test reactor and are incompatible with irradiation capsule volumes, molten salt degradation facilities, or oxidation apparatus. The ASTM International Standard Test Method for Tensile Strength Estimate by Disc Compression of Manufactured Graphite (ASTM D8289) was developed as an alternative that provides a means for testing tensile properties using smaller specimens when geometric constraints are present. However, the important stress–strain relation throughout the test loading history that could be recorded using ASTM C749 is lost by using ASTM D8289 because of the difficulties involved with using traditional strain gauges or extensometers on such a small specimen. In this work, a digital image correlation (DIC) method, which uses a full-field noncontact surface displacement measurement technique, was applied along with the ASTM D8289 splitting tensile test on eight small samples of graphite grade Mersen 2114 to track their deformation during compressive loading. Initial results showed that the DIC technique can measure the surface displacement/strain on these small (Ø6 × 3 mm) graphite specimens with high accuracy and good repeatability, indicating that the DIC technique, combined with the small-disc splitting tensile test in ASTM D8289, can capture the strain evolution in the test. In conclusion, further comparison of measured strains with analytical and numerical simulation results provides additional understanding of the mechanical behaviour of this nuclear graphite material in complex stress states.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Experiments and simulations of isochorically heated warm dense carbon foam at the Texas Petawatt Laser

An experimental and simulation study of warm dense carbon foams at ambient density (n e ~10 21 cm –3 ) is presented. This study of isochorically heated foams is motivated by their potential application in carbon-atmosphere white-dwarf envelopes, where there are modeling uncertainties due to the equation of state. The foams are heated on an approximately picosecond time scale with a laser-accelerated proton beam. The cooling and expansion of the heated foams can be modeled with appropriately initialized radiation-hydrodynamics codes; xRAGE code is used in this work. The primary experimental diagnostic is the streaked optical pyrometer, which images a narrow band of radiation from the rear surface of the heated material. Presented are xRAGE modeling results for both solid aluminum targets and carbonized resorcinol-formaldehyde foam targets, showing that the foam appears to cool slowly on the pyrometer because of partial transparency. So that simulations of cooling foam are processed properly, it is necessary to account for finite optical depth in the photosphere calculation, and the methods for performing that calculation are presented in depth.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Multispectral Quantitative Phase Imaging Using a Diffractive Optical Network

As a label‐free imaging technique, quantitative phase imaging (QPI) provides optical path length information of transparent specimens for various applications in biology, materials science, and engineering. Multispectral QPI measures quantitative phase information across multiple spectral bands, permitting the examination of wavelength‐specific phase and dispersion characteristics of samples. Herein, the design of a diffractive processor is presented that can all‐optically perform multispectral quantitative phase imaging of transparent phase‐only objects within a snapshot. The design utilizes spatially engineered diffractive layers, optimized through deep learning, to encode the phase profile of the input object at a predetermined set of wavelengths into spatial intensity variations at the output plane, allowing multispectral QPI using a monochrome focal plane array. Through numerical simulations, diffractive multispectral processors are demonstrated to simultaneously perform quantitative phase imaging at 9 and 16 target spectral bands in the visible spectrum. The generalization of these diffractive processor designs is validated through numerical tests on unseen objects, including thin Pap smear images. Due to its all‐optical processing capability using passive dielectric diffractive materials, this diffractive multispectral QPI processor offers a compact and power‐efficient solution for high‐throughput quantitative phase microscopy and spectroscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Modelling the complex evaporated gas flow and its impact on particle spattering during laser powder bed fusion

The additive manufacturing (AM) of metals is becoming an increasingly important production process with the potential to replace traditional techniques such as casting. Laser Powder Bed Fusion (LPBF) is used in many applications to print metal parts from powder. The metal powder is heated locally with sufficient laser radiation that the liquid melt easily reaches its boiling temperature, which leads to a metallic vapour jet that can entrain both powder bed particles and molten droplets. The small size of laser-matter interaction site makes a detailed experimental analysis of the process challenging. Synchrotron X-ray imaging experiments are one of the few methods which can capture the dynamic melting and solidification processes. Comparing such experiments with computer simulations of the process is an important approach in order to better understand the manufacturing process and to analyse the influence of process parameters on the evaporated gas jet and the subsequent impact on particle ejection, leading to potentially reduced AM component quality. The melting and solidification of the metal powder is simulated using an Eulerian multiphase approach based on a control volume discretization of powder bed and substrate and a volume of liquid separation from melt and gas phase. The gas phase modelled as an ideal gas reaches velocities up to 100 m/s. Lagrangian particle tracking in the simulation demonstrates that the velocity fields calculated by the Eulerian multi-phase approach in combination with a standard drag-force model lead to particle accelerations in good agreement with those measured experimentally. In order to avoid numerical laborious Lagrangian calculations, a direct method to compare an Eulerian multiphase simulation with synchrotron X-ray experiments was introduced and validated. This approach is used to analyse the influence of process parameters including laser power and laser speed on the maximal acceleration of particles from the melt pool area. While the particle acceleration increases linearly with line energy in the conduction mode, a linear decrease of the acceleration with increasing line energy can be found in the transition mode before the accel-eration increases again with line energy in the keyhole mode.

36 MATERIALS SCIENCE↗
DOE OSTI2024

JARVIS-Leaderboard: a large scale benchmark of materials design methods

Abstract Lack of rigorous reproducibility and validation are significant hurdles for scientific development across many fields. Materials science, in particular, encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have been developed previously to mitigate these issues. However, a comprehensive comparison and benchmarking on an integrated platform with multiple data modalities with perfect and defect materials data is still lacking. This work introduces JARVIS-Leaderboard, an open-source and community-driven platform that facilitates benchmarking and enhances reproducibility. The platform allows users to set up benchmarks with custom tasks and enables contributions in the form of dataset, code, and meta-data submissions. We cover the following materials design categories: Artificial Intelligence (AI), Electronic Structure (ES), Force-fields (FF), Quantum Computation (QC), and Experiments (EXP). For AI, we cover several types of input data, including atomic structures, atomistic images, spectra, and text. For ES, we consider multiple ES approaches, software packages, pseudopotentials, materials, and properties, comparing results to experiment. For FF, we compare multiple approaches for material property predictions. For QC, we benchmark Hamiltonian simulations using various quantum algorithms and circuits. Finally, for experiments, we use the inter-laboratory approach to establish benchmarks. There are 1281 contributions to 274 benchmarks using 152 methods with more than 8 million data points, and the leaderboard is continuously expanding. The JARVIS-Leaderboard is available at the website: https://pages.nist.gov/jarvis_leaderboard/

36 MATERIALS SCIENCE↗
DOE OSTI2025

Integrated simulations of premagnetized and self-magnetizing dynamic screw pinch-driven MagLIF

Magnetically driven implosions such as in magnetized liner inertial fusion (MagLIF) on the Z accelerator suffer from magneto-Rayleigh–Taylor instabilities (MRTI) that dynamically redistribute liner mass during implosion, limiting fusion fuel compression and confinement, which ultimately degrades performance. Driving the implosion with an initially helical drive field that dynamically shifts the direction of the magnetic field surrounding the liner (i.e., a dynamic screw pinch, DSP) is a method proposed to mitigate MRTI in-flight and improve target performance. In DSPs, the axial drive magnetic field component implodes the liner and diffuses through the shocked, melted liner material into the fuel throughout the implosion. Liners can be designed to enable enough axial magnetic flux to diffuse through the liner material to effectively magnetize the fuel region without the need of an initial axial magnetic field (i.e., from external field coils). We present results from three-dimensional radiation-magnetohydrodynamic simulations of MagLIF implosions employing drive magnetic fields composed of axial and azimuthal components (a helical drive field). These simulated DSP-driven MagLIF targets demonstrate improved fuel conditions and thermonuclear yield compared to a traditional MagLIF target implosion. Synthetic x-ray radiography of the imploding liner material and x-ray emission images of the fuel region at the time of peak neutron yield rate indicate superior implosion morphology for DSP-MagLIF implosions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Multimode Characterization Approach for Understanding Cell-Level PV Performance and Degradation

Cell-level degradation processes impact the economic viability and large-scale deployment prospects for both established and emerging photovoltaic (PV) technologies. This project addresses the need to develop experimental and device-modeling approaches for studying cell-level degradation processes in photovoltaic (PV) devices using a variety of characterization techniques that provide access to complementary material and device properties. Our results demonstrate that by coupling characterization results with device modeling it is possible to develop comprehensive understanding of processes leading to performance limitations and degradation. This project developed a suite of novel measurement techniques including pulsed-light-bias operando X-ray and photoelectron spectroscopy (popXPS), light-biased scanning microwave impedance microscopy (sMIM), and near-field transport imaging (TI). In addition, operando characterization methodologies and in situ stressing capabilities have been developed and applied for techniques including electron-beam-induced current (EBIC), cathodoluminescence (CL), and Kelvin probe force microscopy (KPFM). Device-physics models were developed and applied to simulate correlative, multi-mode measurements to extract material and device parameters that control performance degradation. These characterization and modeling techniques were applied in a multi-mode approach to probe cell-level degradation mechanisms in Cd(Se,Te) and hybrid perovskite PV devices. Together these efforts contribute to foundational PV degradation science by establishing a framework for understanding PV performance degradation at the cell level and benefit the U.S. PV industry by providing resources in the form of novel experimental capabilities, knowledge gained, and available expertise that can accelerate research and development of improved PV device materials and architectures. The project provided a comprehensive understanding of degradation in baseline Cd(Se,Te) solar cells provided by our collaborators at Colorado State University (CSU). EBIC and CL-based measurements and revealed unusual collection and recombination profiles in these devices, which underwent significant changes with during stressing. KPFM and operando XPS measurements showed that device stressing permanently alters energy-band alignments at the (Mg,Zn)O/Cd(Se,Te) interface, which in turn account for an observed loss in fill factor. Studies on hybrid perovskite devices were hampered to a significant extent by delays related to the pandemic. Nevertheless, a set of hybrid perovskite devices (supplied through an NREL-industry partnership) were stress tested and characterized with techniques including EBIC, sMIM, popXPS/popUPS and optically excited TI. Available results from these measurements informed the device modeling effort and suggest that defects and related band offsets at the C60/LiF/hybrid perovskite interface are the primary source of degradation in these devices.

14 SOLAR ENERGY↗