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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Generating multi-scale Li-ion battery cathode particles with radial grain architectures using stereological generative adversarial networks

Abstract Understanding structure-property relationships of Li-ion battery cathodes is crucial for optimizing rate-performance and cycle-life resilience. However, correlating the morphology of cathode particles, such as in LiNi0.8Mn0.1Co0.1O2 (NMC811), and their inner grain architecture with electrode performance is challenging, particularly, due to the significant length-scale difference between grain and particle sizes. Experimentally, it is not feasible to image such a high number of particles with full granular detail. A second challenge is that sufficiently high-resolution 3D imaging techniques remain expensive and are sparsely available at research institutions. Here, we present a stereological generative adversarial network-based model fitting approach to tackle this, that generates representative 3D information from 2D data, enabling characterization of materials in 3D using cost-effective 2D data. Once calibrated, this multi-scale model can rapidly generate virtual cathode particles that are statistically similar to experimental data, and thus is suitable for virtual characterization and materials testing through numerical simulations. A large dataset of simulated particles with inner grain architecture has been made publicly available.

25 ENERGY STORAGE↗
DOE OSTI2022

The Crystalline Behavior and Device Function of Nonfullerene Acceptors in Organic Solar Cells

The current research investigates the structure features and intermolecular interactions of nonfullerene acceptors (NFAs) in single crystal and thin films, as well as their solar cell applications. Guiding parameters and key intermolecular forces that lead to 2D brickwork or 3D web packing are identified. The atomic modification is shown as the key to induce hydrogen bonding or π–π stacking column, which results in different crystalline packing. The molecular assembly in thin film is initiated by hydrogen bonding and completed by π–π stacking reorganization. The packing energy is seen as a guiding parameter that dictates the NFA crystalline morphology in blended thin films. The crystalline packing motif is not directly related with device efficiency. However, the crystalline morphology is the key parameter to influence exciton/carrier dynamics and device performance. In conclusion, a broader picture on the scaling behavior of organic semiconductor crystals ranging from oligoacenes to NFAs is established.

14 SOLAR ENERGY↗
DOE OSTI2025

2D end-to-end modelling of kilonovae from binary neutron star merger remnants

We investigate the kilonova emission resulting from outflows produced in a 3D general-relativistic magnetohydrodynamic (GRMHD) simulation of a hypermassive neutron star (HMNS) remnant. We map the outflows into the flash hydrodynamics code to model their expansion in axisymmetry, and study the effects of employing different r-process heating rates. Except for the highest heating rate prescription, we find no significant differences with respect to overall ejecta dynamics and morphology compared to the simulation without heating. Once homologous expansion is attained, typically after ~2s for these ejecta, we map the outflows to the sedona radiative transfer code and compute the spectral evolution of the kilonova and broad-band light curves in various Legacy Survey of Space and Time (LSST) bands. The kilonova properties depend on the remnant lifetime, with peak luminosities and peak time-scales increasing for longer lived remnants that produce more massive ejecta. For all models, there is a strong dependence of both the bolometric and broad-band light curves on the viewing angle. While the short-lived (12 ms) remnant produces higher luminosities when viewed from angles closer to the pole, longer lived remnants (240 ms and 2.5 s) are more luminous when viewed from angles closer to the equator. Our results highlight the importance of self-consistent, long-term modelling of merger ejecta, and taking viewing-angle dependence into account when interpreting observed kilonova light curves. We find that magnetized outflows from an HMNS – if it survives long enough – could explain blue kilonovae, such as the blue emission seen in AT2017gfo.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

X-ray Computed Tomography as a Metrology Technique for the Analysis of Additively Manufactured Material

X-ray computed tomography (X-ray CT) is an analytical technique used in materials science to non-destructively characterize features in a variety materials like polymer, metals, composites, and explosives. It also has the capability of imaging additively manufacture, machine and assembled parts. The non-destructive imaging allows for the analysis of features (voids and cracks), which give a fundamental understanding of the material characteristics. Additionally, X-ray CT can obtain accurate measurements of dimensional and topographic variations due to different stimuli and assess the accuracy of material production. This study focuses on parts manufactured via metal additive manufacturing (AM). Although AM produces parts faster and easier, the printing process can produce defects (pores and surface roughness) that undermine the part’s mechanical properties and performance. The analysis of 3D printed objects has an asset in that the material has an STL file from which the item was printed, which is not available in many manufactured materials (i.e., foams) due to stochastic structures. For this study, the print accuracy of four additively manufactured cylinders will be assessed via X-ray CTto approximate the surface roughness and visualize any major morphological changes to assess the dimensional accuracy of complex additively manufactured parts. It was concluded that using X-ray CT to measure surface roughness was affective because reasonable surface roughness values were measured. Additionally, itwas determined that small-scale features can be produced via additive manufacturing with strong dimensional accuracy so long as the features are highly complex with sharp grooves.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Kinetics and evolution of solid-state metal dealloying in thin films with multimodal analysis

Thin-film solid-state metal dealloying (thin-film SSMD) is an emerging technique that uses self-organization to design nanostructured thin films. The resulting 3D bicontinuous nanostructures are promising for a wide range of applications, such as catalysis and energy storage. In this work, we prepared thin films by SSMD using Ti-Cu as the parent alloy and Mg as the solvent. Using a multimodal approach, we combined synchrotron X-ray spectroscopy, diffraction, and high-resolution electron-based spectroscopy and imaging to study their morphological, structural, and chemical evolution. The processing-structure relationship was analyzed as a function of parent alloy composition and dealloying temperature and time. Morphological transitions from globular, to lamellar, to bicontinuous structures, in conjunction with a ligament size evolution, were identified as functions of the parent alloy composition. The dealloying rate increased with increasing concentration of interdiffusing elements (dissolving component) in the parent alloy. The parting limit, a dealloying compositional threshold, was systematically analyzed and determined to be 30%–40%. The order of crystalline phase formation is CuMg 2 , Cu 2 Mg, and Ti; the Ti phase first shows self-reorganization during dealloying, separate from the crystallization process. The coarsening in thin-film SSMD was identified and not entirely self-similar; in addition to the increase of ligament size over time, the formation of larger globular ligaments were also observed. This work furthers our fundamental understanding of thin-film SSMD and nanostructured thin-film design, where the thermodynamic and kinetic effects differ from the bulk counterparts. The fact that dealloying and diffusion outpaces the crystallization and new phase formation also offers opportunities to utilize thin-film SSMD in certain alloy systems in which deleterious intermetallic phases need to be suppressed, that may not be possible in the bulk geometry.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Tomo2Mesh: Fast Reconstruction and Visualization of Tomography Data in Mesh Format

Tomo2Mesh is an open-source project targeted towards real-time reconstruction, segmentation, and visualization of computed tomography (CT) data in mesh format. The CT reconstruction scheme is based on filtered back-projection of voxel subsets. The segmentation scheme uses a 3D convolutional neural network. To allow for fast, real-time reconstruction, voxel subsets are first identified by coarse reconstruction. The detail in specific regions of interest is improved through full reconstruction of voxel subsets in that region. Data structures are implemented to store and process voxel subsets. Finally, voxel data is labeled using connected components to detect disconnected regions such as voids whose morphological attributes (e.g., Feret diameter, principal axis orientation, local number density, size, etc.) can be measured also in real-time. Finally, a fast marching cubes implementation processes labeled voxel data into a triangular face mesh (vertices and faces) in .ply format for visualization in Paraview or other mesh visualization tools. The code provides a simple programming interface for detecting, classifying, and visualizing regions of interest based on morphology. For example, detected voids can be classified as round pores or extended cracks. Highly porous neighborhoods can be identified based on local number density. The mesh texture (or color) is assigned based these morphological attributes to allow smart visualization scenarios in real-time (e.g., show only long cracks). At the time of first release (July 2022), extraction of face mesh for visualization for raw CT data from a 2 megapixel camera would take between 1-5 minutes for most scenarios.

TEKAWADE, ANIKET↗
DOE OSTI2024

General Testing Setup for Hyperelastic Transducers-DEEC-Tec & Marine Renewable Energy: Preprint

Distributed embedded energy conversion technologies (DEEC-Tec), an emerging domain for ocean wave energy conversion technology, is showing promise for a range of applications. Research is being conducted at the National Renewable Energy Laboratory that leverages this domain to investigate the potential of ocean wave energy converters (WECs) constructed from hyperelastic forms of distributable and embeddable energy transducers. These transducers are available in forms such as disks, rectangles, or hexagons and can be combined in various ways to form energy-producing metamaterials and flexible WECs. DEEC-Tec, therefore, could open doors that enhance ocean wave energy conversion in ways not previously thought possible by allowing for many WEC topologies and morphologies. However, the same diversity and adaptability pose challenges for the development of these DEEC-Tec-oriented hyperelastic transducers. A commercial tensile testing setup was not found that was adaptable enough to accommodate the varied transducers while providing precise force control, range of motion, and noncontact data collection. Because of this lack, a comprehensive test rig was designed in house to be used with a 3D laser scanning device-providing contactless measurements while also allowing for different geometries and various uniaxial loadings. This paper and presentation will discuss these unique challenges and the processes for overcoming them to provide a robust and general testing setup for hyperelastic transducers, of any form, for the DEEC-Tec marine renewable energy domain.

DEEC-Tec↗
DOE OSTI2020

Influence of crystal structure on constitutive anisotropy of silica sand at particle-scale

In spite of recent advanced geotechnical research regarding the influence of particle-scale morphology and fabric on the constitutive behavior of silica sands, there is still no published literature that investigated the influence of crystal structure of sand particles on their constitutive behavior. The main constituent of silica sand particles is quartz mineral, which has a trigonal crystal system and hexagonal lattice. This paper investigates the influence of quartz crystal structure on the constitutive response of silica sand particles using 3D X-ray diffraction (3DXRD), synchrotron micro-computed tomography (SMT), and 3D finite element (FE) analysis. Here, unconfined uniaxial compression experiments on single particles of synthetic silica cubes exposed the notion of constitutive anisotropy caused by the crystal structure of quartz. Since the silica cubes have simple regular geometry (1 mm) 3 , they were loaded in different directions with respect to their crystal local planes. The crystal structure was also identified for a natural silica sand specimen composed of 2705 particles and loaded in confined uniaxial compression. Physical limitations of the experimental measurements made a strong case for the use of 3D FE analysis to study how the change in crystal local orientation of individual sand particles can fundamentally produce anisotropy in the constitutive response of natural sand specimens. The 3D FE analysis was validated to accurately model the crystal-based constitutive anisotropy in silica particles using the results of the silica cube experiments. The analysis was then executed on 3D FE meshes that closely matched the physical shape and fabric of the 2705 particles in the natural sand specimen. Both the experiments and 3D FE analysis showed that the crystal structure of quartz essentially causes a directional anisotropy in the constitutive behavior of silica particles.

58 GEOSCIENCES↗
DOE OSTI2023

Chemical structure and complex growth modes of magnesium silicate hydrate: Nanoparticle orientation, aggregation, and fusion

The extent of utilization of magnesium silicate hydrate (MSH) in construction is limited partly because of insufficient data ascertaining the kinetics of its precipitation. In this report MSH grown homogeneously or heterogeneously in the range of magnesium to silicon solution molar concentration ratios, [Mg]/[Si] = 0.5-1.5, and temperature = 25-80 °C was analyzed for its chemical structure and morphology. Infrared spectroscopy and geochemical modeling show that increasing the [Mg]/[Si] ratio results in less silicate polymerization in MSH. Atomic force microscopy reveals the presence of nanoparticles that aggregate and fuse to form films. Oriented attachment of nanoparticles and features indicative of enhanced crystallinity were observed at higher temperatures and longer reaction times. These data provide direct evidence for the persistence of hierarchical structures (i.e., nanoparticles forming 3D microparticles and 2D film layers) at the nanoscale to mesoscale. These findings offer insights into the precise chemical synthesis of MSH and its widespread use as a binder for construction purposes.

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

Block copolymer self-assembly derived mesoporous magnetic materials with three-dimensionally (3D) co-continuous gyroid nanostructure

Magnetic nanomaterials are gaining interest for their many applications in technological areas from information science and computing to next-generation quantum energy materials. While magnetic materials have historically been nanostructured through techniques such as lithography and molecular beam epitaxy, there has recently been growing interest in using soft matter self-assembly. In this work, a triblock terpolymer, poly(isoprene-block-styrene-block-ethylene oxide) (ISO), is used as a structure directing agent for aluminosilicate sol nanoparticles and magnetic material precursors to generate organic–inorganic bulk hybrid films with co-continuous morphology. After thermal processing into mesoporous materials, results from a combination of small angle X-ray scattering (SAXS) and scanning electron microscopy (SEM) are consistent with the double gyroid morphology. Nitrogen sorption measurements reveal a type IV isotherm with H1 hysteresis, and yield a specific surface area of around 200 m 2 g −1 and an average pore size of 23 nm. The magnetization of the mesostructured material as a function of applied field shows magnetic hysteresis and coercivity at 300 K and 10 K. Comparison of magnetic measurements between the mesoporous gyroid and an unstructured bulk magnetic material, derived from the identical inorganic precursors, reveals the structured material exhibits a coercivity of 250 Oe, opposed to 148 Oe for the unstructured at 10 K, and presence of remnant magnetic moment not conventionally found in bulk hematite; both of these properties are attributed to the mesostructure. This scalable route to mesoporous magnetic materials with co-continuous morphologies from block copolymer self-assembly may provide a pathway to advanced magnetic nanomaterials with a range of potential applications.

Chemistry↗
DOE OSTI2021

Quantifying particle-scale 3D granular dynamics during rapid compaction from time-resolved in situ 2D x-ray images

Understanding the particle-scale dynamics of granular materials during rapid compaction and flow is of fundamental importance for manufacturing, planetary science, geology, and defense applications. Time-resolved 2D radiography and static 3D x-ray tomography are powerful in situ tools for studying particle-scale dynamics but provide detail only in 2D or with significant time-scale limitations, respectively. Here, we introduce a new method that uses 2D in situ x-ray imaging for determining time-resolved 3D particle-scale dynamics in rapidly compressed granular materials. The method employs initial particle packing structures obtained from x-ray tomography, a 2D x-ray image generation algorithm, and an optimization algorithm. We first describe and validate the method using finite element simulations. Furthermore, we then apply the technique to x-ray phase-contrast images obtained during rapid compaction of granular materials with varying particle morphology and sample thickness. The depth-resolved particle-scale dynamics reveal complex velocity and porosity fields evolving heterogeneously along and perpendicular to the compaction direction. We characterize these features, their fluctuations near the compaction front, and the compaction front thickness. Our technique can be applied to understanding granular dynamics during rapid compaction events, and rearrangements during slower, but non-quasi-static, flows.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A Realistic Full-Scale 3D Modeling of Turning Using Coupled Smoothed Particle Hydrodynamics and Finite Element Method for Predicting Cutting Forces

Computational modelling is an effective technique for understanding the complex physics of machining. Large deformations, material separation, and high computational requirements are the key challenges faced while simulating machining. This work introduces a full-scale three-dimensional model of turning operations using a combined approach based on the Smoothed Particle Hydrodynamics (SPH) and Finite Element (FE) methods. By exploiting the advantages of each method, this approach leads to high-fidelity coupled SPH-FE machining models. Cutting forces and chip morphology are the primary results of interest. The machining models are validated with the results of turning experiments. Two-dimensional machining model underpredicts the cutting force and feed force by approximately 49% and 70%, respectively. Moreover, passive force cannot be predicted using the two-dimensional model. On the other hand, with the three-dimensional models developed in this manuscript, the difference between the total simulated force and experimentally measured force is ∼17%. The chip morphologies correlate with experiments in terms of the direction of the chip movement and the “long” continuous chips observed while turning Al 6061. This work expands the realm of machining simulations from two-dimensional orthogonal machining or sectional three-dimensional model to a full-scale realistic simulation. The encouraging simulation results show the potential to study more complex phenomena, such as machining stability and tool path modulation.

42 ENGINEERING↗
DOE OSTI2024

Transient Chemo‐Mechanical Model of Lithium Plating Impacted by External Pressure

Abstract Lithium anodes show great promise in commercial applications, but are hindered by lithium plating and dendrite growth which cause safety concerns during long‐term cell operation. Stack pressure is experimentally observed to improve cell lifetime; however, the relationship between stress and lithium deposition has remained difficult to elucidate. In this work, a transient, 3D, finite‐element model of the evolution of a lithium anode due to stripping and plating is developed. The evolution of a microscale protrusion on the anode surface is tracked over one charge‐discharge cycle with respect to stack pressure and lithium yield strength. Lithium plastic deformation, nonconformal anode‐separator contact, and separator porosity effects are accounted for. Over the course of several hours of stripping/plating, the anode surface evolves to a similar morphology under pressure regardless of the initial conditions due to lithium plastic deformation and hardening. The rate of this evolution highly depends on the applied pressure and assumed lithium yield strength.

25 ENERGY STORAGE↗
DOE OSTI2024

Digital bead modeling for wire-arc directed energy deposition

Prediction of 2D cross-section and full 3D geometry for stacked weld beads is critical for the outcome of wire-arc directed energy deposition (DED) parts; however, most additive path planning software packages model beads as extrusions of a rectangle. Weld beads are not rectangular, and the resulting shape is dependent upon physics effects at the moment of deposition. Physics phenomena such as the geometry of the underlying surface, the heat input of the welding mode, and the direction of gravity contribute to bead shape. Here, this paper presents a novel implicit modeling method that discretizes a 2D area or 3D volume of space into pixels or voxels and constructs fields based on these physics phenomena. The fields are combined using a weighting scheme trained on 3D scan measurements of welds and wire-arc DED prints. Pixels or voxels are added until the known amount of deposited volume has been achieved. Thereby, a strong conservation of mass principle is applied to the process. Utilizing machine learning techniques, the present model can be trained on a database of scans allowing for the representation of a wide variety of prints. Results show that this method can produce predictions with realistic bead morphology and sub-millimeter form error.

Bead geometry modeling↗
DOE OSTI2022

Exploration of two surfaces observed in Weyl semimetal BaMnSb 2

Single crystalline BaMnSb 2 is considered as a 3D Weyl semimetal with the 2D electronic structure containing Dirac cones from the Sb sheet. We report experimental investigation of low-temperature cleaved BaMnSb 2 surfaces using scanning tunneling microscopy/spectroscopy and low energy electron diffraction. By natural cleavage, we find two terminations: one is Ba (above the orthorhombically distorted Sb sheet) and another Sb2 (at the surface of the Sb/Mn/Sb sandwich layer). Both terminations show the 2×1 surface reconstructions, with drastically different morphologies and electronic properties, however. The reconstructed structures, defect types and nature of the electronic structures of the two terminations are extensively studied. The quasiparticle interference (QPI) analysis is conducted at the energy range between -2 V and 2 V, although no interesting states are observed near the Fermi level, the surface-projected electronic band structures strongly depend on the surface termination above 1.6 V. The existence of defects can greatly modify the local density of states to create electronic phase separations on the surface in the order of tens of nm scale. Our observation on the atomic structures of the terminations and the corresponding electronic structures provides critical information towards an understanding of topological properties of BaMnSb 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2025

Tunable 3D Aerosol Jet Printing of Low‐Power Redox‐Gated Transistors with Multicomponent Inks

Printed hybrid electronics (PHE) offer a promising alternative for microelectronics fabrication, addressing some limitations of traditional subtractive manufacturing. Despite the versatility of PHE, particularly in the customization of printing inks, these devices have not yet matched the performance of silicon-based electronics due to challenges in gating mechanisms and operational stability. However, the potential of low-voltage redox-gating to achieve significant carrier modulations in correlated metal oxides remains unexplored in PHE. This study systematically investigates vanadium dioxide (VO 2 ) nanoparticles and redox inks, linking their organization in solution to their morphology, phase state, and properties in solid films and multilayered structures. Using an aerosol jet printer (AJP), a solid-state VO 2 transistor is fabricated, operating at just 0.4 V gating voltage. The printed VO 2 films demonstrate redox-modulated conductivity and consistent transistor behavior. The solid-state redox gating materials also provide long-term stability, with the device maintaining performance over 6000 cycles without degradation. These results highlight the potential of redox gating to enhance the application of functional nanoparticles in printed hybrid microelectronics, especially for flexible, low-voltage, and energy-efficient devices.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Scan‐Path‐ and Initial‐State‐Dependent Superdomain Switching in (111)‐Oriented PZT

Polarization switching in ferroelectric materials arises from the collective evolution of complex domain hierarchies, yet deterministic control over these processes remains challenging. Here, we investigate scan-path- and initial-state-dependent switching in epitaxial (111)-oriented PbZr 0.2 Ti 0.8 O 3 thin films using automated AFM-based writing combined with quantitative 3D piezoresponse force microscopy. We show that the scan trajectory acts as an experimentally accessible control parameter for superdomain formation. Box-in-box raster scans reproducibly stabilize ordered stripe superdomains with a reduced subset of symmetry-allowed variants, whereas spiral trajectories generate frustrated mixed-variant states with a broader distribution of final microstructures. Automated pulsing experiments further show that the local superdomain configuration at the nucleation site strongly influences the final written morphology. Phase-field modeling qualitatively reproduces the contrast between representative initial-state geometries and supports the role of compatibility constraints among competing ferroelastic pathways. These findings establish scan-path and initial-state engineering as practical handles to program ferroic order in hierarchical ferroelectric domain structures.

Vasudevan, Rama K. [Oak Ridge National Laboratory ↗
DOE OSTI2020

Quantitative and qualitative bone imaging: A review of synchrotron radiation microtomography analysis in bone research

All levels of the unique hierarchical structure of bone, consisting of collagen and hydroxyapatite crystals at the nanoscale to osteon/lamellae structures at the microscale, contribute to its characteristic toughness and material properties. Elements of bone's density and size contribute to bone quantity (or bone mass), whereas elements of bone's material composition, material properties, internal structure, and organization describe bone quality. Furthermore, bone quantity and quality can be degraded by factors such as aging, disease, treatments, and irradiation, compromising its ability to resist fracture and sustain loading. Accessing the morphology and architecture of bone at the microscale to quantify microstructural features and assess the degree of mineralization and path of crack propagation in bone provides crucial information on how these factors are influencing bone quantity and quality. Synchrotron radiation micro-computed tomography (SRμCT) was first used to assess bone structure at the end of the 1990's. One of the main advantages of the technique is that it enables accurate three-dimensional (3D), non-destructive quantification of structure while traditional histomorphometry on histological sections is inherantly destructive to the sample and two-dimensional (2D). Additionally, SRμCT uses monochromatic, high-flux X-ray beams to provide high-resolution and high-contrast imaging of bone samples. This allows the quantification of small microstructural features (e.g. osteocyte lacunae, canals, trabeculae, microcracks) and direct gray value compositional mapping (e.g. mineral quantification, cement lines) with greater speed and fidelity than lab-based micro-computed tomography. In this article, we review how SRμCT has been applied to bone research to elucidate the mechanisms by which bone aging, disease, and other factors affect bone fragility and resistance to fracture.

60 APPLIED LIFE SCIENCES↗