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

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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Complex Dynamics in Argyrodite Solid-State Ion Conductors

Argyrodites are a compositionally diverse family of materials that exhibit remarkable ion transport properties. While the average crystal structures of argyrodites have been extensively studied, ion transport in these materials is governed by a confluence of dynamic processes spanning the cation, anion, and polyanionic sublattices. This Perspective synthesizes recent advances in understanding the role of dynamics in structural behavior and ion transport properties. We examine the compositional and structural motifs that govern order−disorder transitions within the argyrodite family and further explore how ion hopping is facilitated by lattice dynamics, from long-range phonons to local rotational dynamics of polyanionic species. Through the lens of dynamics spanning multiple time and length scales, we establish guiding principles that govern transport phenomena and highlight avenues of future study for the argyrodite family of ion conductors.

36 MATERIALS SCIENCE↗
DOE OSTI2023

tinyIFD: A High-Throughput Binding Pose Refinement Workflow Through Induced-Fit Ligand Docking

A critical step in structure-based drug discovery is predicting whether and how a candidate molecule binds to a model of a therapeutic target. However, substantial protein side chain movements prevent current screening methods, such as docking, from accurately predicting the ligand conformations and require expensive refinements to produce viable candidates. Here, we present the development of a high-throughput and flexible ligand pose refinement workflow, called “tinyIFD”. The main features of the workflow include the use of specialized high-throughput, small-system MD simulation code mdgx.cuda and an actively learning model zoo approach. We show the application of this workflow on a large test set of diverse protein targets, achieving 66% and 76% success rates for finding a crystal-like pose within the top-2 and top-5 poses, respectively. We also applied this workflow to the SARS-CoV-2 main protease (M pro ) inhibitors, where we demonstrate the benefit of the active learning aspect in this workflow.

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

Apex hydrogen bonds in dendron assemblies modulate close-packed mesocrystal structures

The close-packed mesocrystal structures from soft-matter assemblies have recently received attention due to their structural similarity to atomic crystals, displaying various sphere-packing Frank–Kasper (FK) and quasicrystal structures. Herein, diverse mesocrystal structures are explored in second-generation dendrons (G2-X) designed with identical wedges, in which the terminal functionalities X = CONH 2 and CH 2 NH 2 represent two levels of the strong and weak hydrogen-bonding apexes, respectively. The cohesive interactions at the core apex, referred to as the core interactions, are effectively modulated by forming heterogeneous hydrogen bonds between these two functional units. For the dendron assemblies compositionally close to each pure component of G2-CONH 2 and G2-CH 2 NH 2 , their own FK A15 and C14 phases dominate other phases, respectively. We show the existence of the wide-range FK σ including the dodecagonal quasicrystal (DDQC) phases from the dendron mixtures between G2-CONH 2 and G2-CH 2 NH 2 , providing an experimental phase sequence of A15–σ–DDQC–C14 as the core interactions are alleviated. Intriguingly, the temperature dependence of particle sizes shows that the high plateau values of particle sizes are maintained equivalently until each threshold temperature (T th ), followed by a prompt decrease above the T th . A decrease in T th by alleviating the core interactions and its composition dependence suggest that the more size-dispersed particles, the more susceptibility to chain exchange with increasing temperature. Here our results on the formation of supramolecular dendron assemblies provide a guide to understand the core-interaction-dependent mesocrystal structures toward the fundamental principle underlying the temperature dependence of their particle sizes.

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

Diamond surface functionalization via visible light–driven C–H activation for nanoscale quantum sensing

Nitrogen-vacancy (NV) centers in diamond are a promising platform for nanoscale NMR sensing. Despite significant progress toward using NV centers to detect and localize nuclear spins down to the single spin level, NV-based spectroscopy of individual, intact, arbitrary target molecules remains elusive. Such sensing requires that target molecules are immobilized within nanometers of NV centers with long spin coherence. The inert nature of diamond typically requires harsh functionalization techniques such as thermal annealing or plasma processing, limiting the scope of functional groups that can be attached to the surface. Solution-phase chemical methods can be readily generalized to install diverse functional groups, but they have not been widely explored for single-crystal diamond surfaces. Moreover, realizing shallow NV centers with long spin coherence times requires highly ordered single-crystal surfaces, and solution-phase functionalization has not yet been shown with such demanding conditions. In this work, we report a versatile strategy to directly functionalize C–H bonds on single-crystal diamond surfaces under ambient conditions using visible light, forming C–F, C–Cl, C–S, and C–N bonds at the surface. This method is compatible with NV centers within 10 nm of the surface with spin coherence times comparable to the state of the art. As a proof-of-principle demonstration, we use shallow ensembles of NV centers to detect nuclear spins from surface-bound functional groups. Our approach to surface functionalization opens the door to deploying NV centers as a tool for chemical sensing and single-molecule spectroscopy.

Science & Technology - Other Topics↗
DOE OSTI2025

Pan-H7 influenza human antibody virus neutralization depends on avidity and steric hindrance

H7N9 avian influenza virus is a zoonotic influenza virus of public health concern, with a 39% mortality rate in humans. H7N9-specific prevention or treatments for humans have not been approved. We previously isolated a human monoclonal antibody (mAb) designated H7-235 that broadly reacts to diverse H7 viruses and neutralizes H7N9 viruses in vitro. Here, we report the crystal structure of H7 HA1 bound to the fragment antigen-binding region (Fab) of recombinant H7-235 (rH7-235). The crystal structure revealed that rH7-235 recognizes residues near but outside of the receptor binding site (RBS). Nevertheless, the rH7-235 IgG potently inhibits hemagglutination mediated by H7N9 viruses due to avidity effect and Fc steric hindrance. This mAb prophylactically protects mice against weight loss and death caused by challenge with lethal H7N9 viruses in vivo. rH7-235 mAb neutralizing activity alone is sufficient for protection when used at a high dose in a prophylactic setting. This study provides insights into mechanisms of viral neutralization by protective, broadly reactive anti-H7 antibodies, informing the rational design of therapeutics and vaccines against H7N9 influenza virus.

Research & Experimental Medicine↗
NASA NTRS1996

Forced Oscillations of Supported Drops

Oscillations of supported liquid drops are the subject of wide scientific interest, with applications in areas as diverse as liquid-liquid extraction, synthesis of ceramic powders, growing of pure crystals in low gravity, and measurement of dynamic surface tension. In this research, axisymmetric forced oscillations of arbitrary amplitude of viscous liquid drops of fixed volume which are pendant from or sessile on a rod with a fixed or moving contact line and surrounded by an inviscid ambient gas are induced by moving the rod in the vertical direction sinusiodally in time. In this paper, a preliminary report is made on the computational analysis of the oscillations of supported drops that have 'clean' interfaces and whose contact lines remain fixed throughout their motions. The relative importance of forcing to damping can be increased by either increasing the amplitude of rod motion A or Reynolds number Re. It is shown that as the ratio of forcing to damping rises, for drops starting from an initial rest state a sharp increase in deformation can occur when they are forced to oscillate in the vicinity of their resonance frequencies, indicating the incipience of hysteresis. However, it is also shown that the existence of a second stable limit cycle and the occurrence of hysteresis can be observed if the drop is subjected to a so-called frequency sweep, where the forcing frequency is first increased and then decreased over a suitable range. Because the change in drop deformation response is abrupt in the vicinity of the forcing frequencies where hysteresis occurs, it should be possible to exploit the phenomenon to accurately measure the viscosity and surface tension of the drop liquid.

Wilkes, Edward D.↗
NASA NTRS2017

Organic Matter in Extraterrestrial Water-Bearing Salt Crystals

Introduction: Direct samples of early Solar System fluids are present in two thermally-metamorphosed ordinary chondrite regolith breccias (Monahans (1998) [H5] and Zag [H3-6]), which were found to contain brine-bearing halite (NaCl) crystals that have been added to the regolith of an S-type asteroid following asteroidal metamorphism [1, 2]. The brine-bearing halite grains were proposed to be formed on an icy C-type asteroids (possibly Ceres), and transferred to an S-type asteroid via cryovolcanic event(s) [3]. A unique aspect of these halites is that they contain abundant organic rich solid inclusions hosted within the halites alongside the water inclusions. Methods: We analyzed in detail the compositions of the organic solids and the amino acid content of the halite crystals with two-step laser desorption/laser ionization mass spectrometry (L(sup 2) MS), Raman spectroscopy, X-ray absorption near edge structure (XANES), nanoscale secondary ion mass spectrometry (NanoSIMS), and ultra-performance liquid chromatography fluorescence detection and quadrupole time of flight hybrid mass spectrometry (UPLC-FD/QToF-MS). Results and Discussion: The L(sup 2) MS results show signatures of low-mass polyaromatic hydro-carbons (PAHs) indicated by sequences of peaks separated by 14 atomic mass units (amu) due to successive addition of methylene (CH2) groups to the PAH skeletons [4]. Raman spectra of the micron-sized solid inclusions of the halites indicate the presence of abundant and highly variable organic matter that include a mixture of short-chain aliphatic compounds and macromolecular carbon. C-XANES analysis identified C-rich areas with peaks at 285.0 eV (aromatic C=C) and 286.6 eV (vinyl-keto C=O). However, there is no 1s-sigma* exciton peak (291.7 eV) that is indicative of the development of graphene structure [5], which suggests the organics were synthesized cold. Na-noSIMS analyses show C-rich and N-rich areas that exhibit similar isotopic values with that of the IOM in the unweathered CR chondrites and less metamorphosed meteorites [6], and are moderately enriched in N-15 (delta N-15 = 106.1-164.5 per mille). The total amino acid distribution and abundance of the Zag matrix (approximately 1,940 parts per billion [ppb]) is comparable to other ordinary chondrites (60-3,330 ppb) [7, 8]. While the Zag matrix is gamma-ABA and EACA-deficient, the halite is shown to exhibit an opposite trend and is almost depleted in amino acids. The striking difference in the amino acid contents between the halite and matrix indicates their separate synthetic origins. Conclusion: Abundant, primitive, and highly-diverse N-15-rich organic compounds were detected in brine-water bearing halite crystals that were synthesized on a cryovolcanically-active asteroid. Our study suggests that the asteroidal parent body where the halite precipitated, potentially Ceres, is a host to abundance large variety organic precursors. Insoluble organic matter and amino acids can be synthesized from similar organic precusors under hydrous conditions [9].We envision that similar organic synthetic processes could have occurred on Ceres that synthesized organic solids as well as biologically relevant molecules.

Chan, Q. H. S.↗
DOE OSTI2023

In Situ Imaging of Faujasite Surface Growth Reveals Unique Pathways of Zeolite Crystallization

Zeolite crystallization occurs by complex processes involving a variety of possible mechanisms. The sol gel media used to prepare zeolites leads to heterogeneous mixtures of solution and solid states with diverse solute species. At later stages of zeolite synthesis when growth occurs predominantly from solution, classical two-dimensional nucleation and spreading of layers on crystal surfaces via the addition of soluble species is the dominant pathway. At earlier stages, these processes occur in parallel with nonclassical pathways involving crystallization by particle attachment (CPA). The relative roles of solution- and solid-state species in zeolite crystallization have been a subject of debate. Here, in this work, we investigate the growth mechanism of a commercially relevant zeolite, faujasite (FAU). In situ atomic force microscopy (AFM) measurements reveal that supernatant solutions extracted from a conventional FAU synthesis at various times do not result in growth, indicating that FAU growth predominantly occurs from the solid state through a disorder-to-order transition of amorphous precursors. Elemental analysis shows that supernatant solutions are significantly more siliceous than both the original growth mixture and the FAU zeolite product; however, in situ AFM studies using a dilute clear solution with a lower Si/Al ratio revealed three-dimensional growth of surfaces that is distinct from layer-by-layer and CPA pathways. This unique mechanism of growth differs from those observed in studies of other zeolites. Given that relatively few zeolite frameworks have been the subject of mechanistic investigation by in situ techniques, these observations of FAU crystallization raise the question whether its growth pathway is characteristic of other zeolite structures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Active liquid crystals powered by force-sensing DNA-motor clusters

Significance Single-molecule techniques have elucidated how isolated molecular motors generate piconewton forces with unprecedented detail. However, in diverse biological and synthetic settings, force-generating proteins collectively power nonequilibrium dynamics, including continuous large-scale rearrangements and persistent fluid flows. Characterizing motor-generated forces in these dense and dynamical environments remains a challenge. We assembled a reversible DNA-based force-sensing probe that, by an optical readout, reveals the molecular arrangements and the force loads experienced by kinesin motors. These probes provide insight into motor-generated forces that collectively power the unique dynamics of microtubule-based active nematics, a noteworthy example of an internally driven active matter system. DNA-based force probes can be extended to study forces and stresses in various synthetic systems as well as diverse cellular environments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Physics-informed machine-learning model of temperature evolution under solid phase processes

We model temperature dynamics during Shear Assisted Proccess Extrusion (ShAPE), a solid phase process that plasticizes feedstock with a rotating tool and subsequently extrudes it into a consolidated tube, rod, or wire. Control of temperature is critical during ShAPE processing to avoid liquefaction, ensure smooth extrusion, and develop desired material properties in the extruded products. Accurate modeling of the complicated thermo-mechanical feedbacks between process inputs, material temperature, and heat generation presents a significant barrier to predictive modeling and process design. In particular, connecting micro-structural scale mechanisms of heat generation to macro-scale predictions of temperature can become computationally intractable. In this work we use a neural network (NN) model of heat generation to bridge this gap, by combining it with a simplified model of the temperature dynamics due to conduction and convection to capture the macro scale evolution of temperature. We inform the construction of the NN heat generation model using crystal plasticity simulations at the micro-structural scale to model the effects of process inputs on generation of heat. We achieved close fits of the temperature dynamics model to a diverse experimental data-set. Further, the relationships learned by the NN model between process inputs and heat generation showed qualitative agreement with those predicted by crystal plasticity simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Phase Discovery and Selected Synthesis of Subvalent Niobium Tellurides Using a Polytelluride Flux Strategy

Transition metal subchalcogenides involve electron-rich metals and can facilitate an in-depth understanding of the relationships among quantum properties such as superconductivity, charge density wave, and topological band structures. However, effective experimental routes toward synthesizing transition metal subchalcogenides are still lacking, hindering the development of new quantum materials. Herein, we propose a eutectic polytelluride flux strategy as an excellent solution to address phase discovery and crystal growth in transition metal subtelluride systems. We report new phases easily and selectively synthesized using a eutectic “K 3 Te 4 ” polytelluride flux upon adjusting the ratio of Nb metal to flux in the starting materials (K/Nb/Te = 3:x:4). Using a high Nb content in the solvent (x = 2 and 1), crystals of KNb 3 Te 3 O 0.38 and K 0.9 Nb 3 Te 4 are obtained. Both subtellurides exhibit diverse Nb clusters, including face-sharing and edge-sharing Nb 6 octahedral columns and zig-zag Nb chains. Reducing the Nb content to x = 0.33 leads to the formation of a layered compound, K 1.06 NbTe 2 . This compound comprises a NbTe 6 trigonal prism with K intercalated between the layers. Single crystals of known binary Nb tellurides can also be grown using another eutectic flux “KTe 3 . 2 ”, and the obtained NbTe 2 exhibits a new polymorphism with extra trimerization along the b-axis in the Nb–Nb bonded double zig-zag cluster. Finally, precise control over the structural dimensionality and oxidation state, combined with the facile crystal growth process, makes our synthetic strategy an efficient route to explore quantum materials in transition metal subchalcogenides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Resolving protein-mineral interfacial interactions during in vitro mineralization by atom probe tomography

Organic macromolecules exert remarkable control over the nucleation and growth of inorganic crystallites during (bio)mineralization, as exemplified during enamel formation where the protein amelogenin regulates the formation of hydroxyapatite (HAP). However, it is poorly understood how fundamental processes at the organic-inorganic interface, such as protein adsorption and/or incorporation into minerals, regulates nucleation and crystal growth due to technical challenges in observing and characterizing mineral-bound organics at high-resolution. Here, atom probe tomography techniques were developed and applied to characterize amelogenin-mineralized HAP particles in vitro, revealing distinct organic-inorganic interfacial structures and processes at the nanoscale. Specifically, visualization of amelogenin across the mineralized particulate demonstrates protein can become entrapped during HAP crystal aggregation and fusion. Identification of protein signatures and structural interpretations were further supported by standards analyses, i.e., defined HAP surfaces with and without amelogenin adsorbed. These findings represent a significant advance in the characterization of interfacial structures and, more so, interpretation of fundamental organic-inorganic processes and mechanisms influencing crystal growth. Ultimately, this approach can be broadly applied to inform how potentially unique and diverse organic-inorganic interactions at different stages regulates the growth and evolution of various biominerals.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Utilizing Machine Learning to Improve Neutralization Potency of an HIV-1 Antibody Targeting the gp41 N-Heptad Repeat

The N-heptad repeat (NHR) of the HIV-1 gp41 prehairpin intermediate (PHI) is an attractive potential vaccine target with high sequence conservation across diverse strains. However, despite the potency of NHR-targeting peptides and clinical efficacy of the NHR-targeting entry inhibitor enfuvirtide, no potently neutralizing NHR-directed monoclonal antibodies (mAbs) nor antisera have been identified or elicited to date. The lack of potent NHR-binding mAbs both dampens enthusiasm for vaccine development efforts at this target and presents a barrier to performing passive immunization experiments with NHR-targeting antibodies. To address this challenge, we previously developed an improved variant of the NHR-directed mAb D5, called D5_AR, which is capable of neutralizing diverse tier-2 viruses. Building on that work, here we present the 2.7Å-crystal structure of D5_AR bound to NHR mimetic peptide IQN17. We then utilize protein language models and supervised machine learning to generate small (n < 100) libraries of D5_AR variants that are subsequently screened for improved neutralization potency. We identify a variant with 5-fold improved neutralization potency, D5_FI, which is the most potent NHR-directed monoclonal antibody characterized to date and exhibits broad neutralization of tier-2 and −3 pseudoviruses as well as replicating R5 and X4 challenge strains. Additionally, our work highlights the ability of protein language models to efficiently identify improved mAb variants from relatively small libraries.

Biopolymers↗
DOE OSTI2022

DMC-ICE13 : Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory

Ice is one of the most important and interesting molecular crystals, exhibiting a rich and evolving phase diagram. Recent discoveries mean that there are now 20 distinct polymorphs; a structural diversity that arises from a delicate interplay of hydrogen bonding and van der Waals dispersion forces. This wealth of structures provides a stern test of electronic structure theories, with Density Functional Theory (DFT) often not able to accurately characterize the relative energies of the various ice polymorphs. Thanks to recent advances that enable the accurate and efficient treatment of molecular crystals with Diffusion Monte Carlo (DMC), we present here the DMC-ICE13 dataset; a dataset of lattice energies of 13 ice polymorphs. This dataset encompasses the full structural complexity found in the ambient and high-pressure molecular ice polymorphs, and when experimental reference energies are available, our DMC results deliver sub-chemical accuracy. Using this dataset, we then perform an extensive benchmark of a broad range of DFT functionals. Of the functionals considered, revPBE-D3 and RSCAN reproduce reference absolute lattice energies with the smallest error, while optB86b-vdW and SCAN+rVV10 have the best performance on the relative lattice energies. Our results suggest that a single functional achieving reliable performance for all phases is still missing, and that care is needed in the selection of the most appropriate functional for the desired application. The insights obtained here may also be relevant to liquid water and other hydrogen-bonded and dispersion-bonded molecular crystals.

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

MPEX AI Digital Twins

All magnetically confined plasma fusion power plant concepts (Tokamak, Spherical Tokamak, Stellarator, Mirror, ...) must exhaust the heat and plasma from the core confinement region to the material walls. The primary channel for this exhaust is through a plasma divertor which directs plasma along open magnetic field lines to a material target. The Material Plasma Exposure eXperiment (MPEX) illustrated in Figure 1, is a high-power, steady-state linear plasma device designed to produce the plasma material interaction (PMI) conditions of the divertor of future magnetic confinement fusion power plants: energy flux 20MW/m 2 , ion fluence 1031/m 2 , pulse duration 106 sec. These goals of plasma exposure in MPEX are well beyond those achieved in magnetic fusion experimental devices. Successfully achieving these high power steady state conditions for long pulses requires operational control of the heating and particle sources and the plasma flux to the walls and target. The MPEX AI Hot Spot Controller, proposed in this project, will help achieve the operational milestones of MPEX. The MPEX device will begin commissioning at the end of FY26. A smaller proto-MPEX was operated for 14,666 plasma discharges and will resume operation in September of 2025 as proto-MPEX-lite, with reduced capability, to test a new window for the Helicon plasma source. The proto-MPEX data has undergone surrogate modeling with machine learning methods (R. Archibald, 2022 IEEE International Conference on Big Data). This proto-MPEX data will be used to begin development of the AI digital twins described in this white paper. The scientific mission of MPEX is to qualify materials of different composition for use in the high energy and plasma flux conditions of a fusion power plant. The materials exposed in MPEX will in some cases be exposed to high neutron fluxes at other ORNL facilities to measure the changes to their PMI properties. The targets exposed in MPEX will be transported under vacuum to a Surface Analysis Station (SAS). The SAS will be equipped with the following diagnostics: Focused Ion Beam (FIB) for trench milling, 100-400 angstrom resolution scanning electron microscope (SEM), surface mapping x-ray spectrometer, high resolution camera, and a future upgrade to a laser induced breakdown spectroscopy quadruple mass spectrometer (LIBS-QMS). The MPEX experiments will generate diverse pre- and post-exposure measurement data of detailed material properties down to the crystal grain level in 3D for post-exposure assessment of PMI damage (e.g. cracking, melting, erosion and redeposition of the material). Physics models for the PMI, and how the material composition and manufacturing impact its performance under high energy plasma exposure, need to be validated with MPEX data to guide the selection of new candidate materials. Our vision for the MPEX AI Digital Twins project is to supply experimental and physics model simulation data to train Artificial Intelligence (AI) models for data processing, analysis, operational control, PMI and materials simulation to maximize the scientific output of the MPEX device. Ultimately, an AI digital twin of MPEX material assessment metrics for tested and synthetic material types with simulated PMI will be trained by the AI Modeling Teams on the experimental and physics simulation data submitted to the American Science Cloud by this project. A purely empirical search for the best material is inefficient given the finite number of samples that can be tested on MPEX. In order to expand the material properties database for training the MPEX Material Assessment AI Digital Twin, and to gain physics understanding of the PMI processes, physics models of the material properties and PMI processes are required. The physics simulations provide detailed simulation data, like impact angles for plasma ions, sputtering yields, transport of the ionized sputtered target material in the plasma, and redeposition locations. This simulation data expands the measurement data for deeper physics understanding. The experimental data is essential to validate the PMI and material structure simulation models. The validated models can then be used to generate new simulation data of MPEX material assessments for synthetic material compositions that have not been exposed in MPEX. These predictive simulations, plus the whole experimental dataset, will be used to train the MPEX Material Assessment AI Digital Twin allowing a rapid generative AI search for new materials with reduced PMI damage by interpolating the domain of the training set. These new optimum materials can be simulated with the physics codes and/or tested in MPEX. The ability of AI neural networks to interpolate multi-dimensional parameter spaces and generate virtual data is exploited for a more efficient search for optimum materials. The advent of the Transformational AI Models Consortium (TAIMC) is an opportunity to engage with state of the art private and public AI developers to achieve the goals of the AI digital twins and AI accelerated physics models proposed in this project. Our partners at ORNL from the Advance Scientific Computing Research (ASCR) organization will collaborate in accelerating the integrated plasma material interaction simulation framework. This simulation framework will provide a platform for generating simulation data across a range of physical fidelities, including hybrid methods that produce multi-fidelity results. This data will be leveraged for AI model development, both for generation of surrogates and the automation of simulation campaigns. A part of the research below will include collaborative efforts with the TAIMC to (i) adapt data storage approaches to ensure AI-readiness, (ii) provide a protypical exemplar to inform and exercise constructed workflows, and (iii) generate and share data, using the TAIMC unified AI data standard, for foundational models that will be trained from multiple sources across the DOE complex. We will also collaborate with the TAIMC, as well as the planned AI modeling teams, to develop approaches for reducing the cost of data generation. These include tailored multi-fidelity approaches as well as fine-tuning strategies to augment general, large-scale foundational models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Scaling and Complexity of Stress Fluctuations Associated with Smooth and Jerky Flow in FeCoNiTiAl High-Entropy Alloy

Recent observations of jerky flow in high-entropy alloys (HEA) revealed a high role of self-organization of dislocations in their plasticity. The present work reports the first results of the investigation of stress fluctuations during plastic deformation of an FeCoNiTiAl alloy, examined in a wide temperature range covering both smooth and jerky flow. These fluctuations, which accompany the overall deformation behavior representing an essentially slower stress evolution controlled by the work hardening, were processed using complementary approaches comprising Fourier spectral analysis, refined composite multiscale entropy, and multifractal formalisms. The joint analysis at distinct scales testified that even a macroscopically smooth plastic flow is accompanied by nonrandom fluctuations, disclosing the self-organized dynamics of dislocations. Qualitative changes in such a fine-scale “noise” were found with varying temperature. The observed diversity is significant for understanding the relationships between different scales of plasticity of HEAs and crystal materials in general.

36 MATERIALS SCIENCE↗
NASA NTRS1996

Stereo Imaging Velocimetry

Stereo imaging velocimetry (SIV) will permit the collection of quantitative, three-dimensional flow data from any optically transparent fluid that can be seeded with tracer particles. This includes such diverse experiments as the study of multiphase flow, bubble nucleation and migration, pool combustion, and crystal growth. This technique will be useful to the microgravity science community as our investigations of fluid behavior in reduced-gravity environments enhance our knowledge of heat transfer, surface tension, concentration-gradient-driven anomalies, and residual effects from g-jitter. In its proposed configuration, the NASA Lewis Research Center's Stereo Imaging Velocimeter will consist of at least two charged coupled device (CCD) cameras, oriented at some relative angle with respect to each other. The cameras will observe a fluid experiment that has been seeded with tracer particles that are neutrally buoyant to permit accurate flow tracking. Except for the tracer particles, this measurement technique will be nonintrusive. Velocity accuracies will be on the order of 1 to 5 percent of full field. Each camera will make a two-dimensional record of the motion of the seed particles in the observation volume. Three-dimensional data will be obtained by computationally combining the two-dimensional information.

Source record↗
DOE OSTI2023

Artifact identification in X-ray diffraction data using machine learning methods

In situ synchrotron high-energy X-ray powder diffraction (XRD) is highly utilized by researchers to analyze the crystallographic structures of materials in functional devices ( e.g. battery materials) or in complex sample environments ( e.g. diamond anvil cells or syntheses reactors). An atomic structure of a material can be identified by its diffraction pattern along with a detailed analysis of the Rietveld refinement which yields rich information on the structure and the material, such as crystallite size, microstrain and defects. For in situ experiments, a series of XRD images is usually collected on the same sample under different conditions ( e.g. adiabatic conditions) yielding different states of matter, or is simply collected continuously as a function of time to track the change of a sample during a chemical or physical process. In situ experiments are usually performed with area detectors and collect images composed of diffraction patterns. For an ideal powder, the diffraction pattern should be a series of concentric Debye–Scherrer rings with evenly distributed intensities in each ring. For a realistic sample, one may observe different characteristics other than the typical ring pattern, such as textures or preferred orientations and single-crystal diffraction spots. Textures or preferred orientations usually have several parts of a ring that are more intense than the rest, whereas single-crystal diffraction spots are localized intense spots owing to diffraction of large crystals, typically >10 µm. In this work, an investigation of machine learning methods is presented for fast and reliable identification and separation of the single-crystal diffraction spots in XRD images. The exclusion of artifacts during an XRD image integration process allows a precise analysis of the powder diffraction rings of interest. When it is trained with small subsets of highly diverse datasets, the gradient boosting method can consistently produce high-accuracy results. The method dramatically decreases the amount of time spent identifying and separating single-crystal diffraction spots in comparison with the conventional method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗