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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

X-ray thermal diffuse scattering as a texture-robust temperature diagnostic for dynamically compressed solids

We present a model of x-ray thermal diffuse scattering (TDS) from a cubic polycrystal with an arbitrary crystallographic texture, based on the classic approach of Warren [B. E. Warren, Acta Crystallogr. 6, 803 (1953)]. We compare the predictions of our model with femtosecond x-ray diffraction patterns gathered from ambient and dynamically compressed rolled copper foils obtained at the High Energy Density instrument of the European X-Ray Free-Electron Laser facility and find that the texture-aware TDS model yields more accurate results than does the conventional powder model owed to Warren. Nevertheless, we further show: with sufficient angular detector coverage, the TDS signal is largely unchanged by sample orientation and in all cases strongly resembles the signal from a perfectly random powder; shot-to-shot fluctuations in the TDS signal resulting from grain-sampling statistics are at the percent level, in stark contrast to the fluctuations in the Bragg-peak intensities (which are over an order of magnitude greater); and TDS is largely unchanged even following texture evolution caused by compression-induced plastic deformation. We conclude that TDS is robust against texture variation, making it a flexible temperature diagnostic applicable just as well to off-the-shelf commercial foils as to ideal powders.

Crystal lattices↗
DOE OSTI2023

Microstructure characterization and elastic-plastic self-consistent simulation studies of anisotropic deformation of β -tin

Uniaxial compression tests of 99.9% pure polycrystalline $β$-tin (Sn) were conducted at various strain rates (10 -3 /s, 10 -1 /s and 1/s) and temperatures (294 K and 193 K) to understand the effects of these variables on the stress–strain response, microstructure evolution, and stress relaxation behavior. Multiple Sn specimens were subjected to complex compressive loading/unloading/reloading paths at different strain rates. Specimens initially compressed at higher strain rates showed strain rate-dependent texture evolution and more pronounced relaxation upon reloading, as compared to those pre-strained at lower rates at room temperature (RT). Compression tests conducted at low temperature (193 K) revealed increased strength, similar to the enhanced strength observed when the strain rate was increased at RT. Neutron diffraction was employed to characterize the initial and final bulk textures of the RT specimens. Electron backscatter diffraction was utilized to examine the crystallographic grain orientation and morphology, thereby identifying the signatures of dislocation-mediated deformation, grain refinement, recrystallization, and twinning behaviors. Elastic-plastic self-consistent simulations were performed to investigate the deformation modes responsible for the strain rate-dependent macroscopic stress–strain response and texture evolution. Effects of crystallographic orientation on stress relaxation behavior was also examined. In conclusion, the model predictions are in reasonable agreement with experimental observations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A combined experimental and crystal plasticity study of grain size effects in magnesium alloys

This work presents a method to incorporate the micro Hall-Petch equation into the crystal plasticity finite element (CPFE) framework accounting for the microstructural features to understand the coupling between grain size, texture, and loading direction in magnesium alloys. The effect of grain size and texture is accounted for by modifying the slip resistances of individual basal and prismatic systems based on the micro Hall-Petch equation. The modification based on the micro Hall-Petch equation endows every slip system at each microstructural point with a slip system-level grain size and maximum compatibility factor, which are in turn used to modify the slip resistance. While the slip-system level grain size is a measure of the grain size, the maximum compatibility factor encodes the effect of the grain boundary on the slip system resistance modification and is computed based on the Luster-Morris factor. The model is calibrated using experimental stress-strain curves of Mg-4Al samples with three different grain sizes from which the Hall-Petch coefficients are extracted and compared with Hall-Petch coefficients predicted using original parameters from previous work. The predictability of the model is then evaluated for a Mg-4Al sample with different texture and three grain sizes subjected to loading in different directions. The calibrated parameters are then used for some parametric studies to investigate the variation of Hall-Petch slope for different degrees of simulated spread in basal texture, variation of Hall-Petch slope with loading direction relative to basal poles for a microstructure with strong basal texture, and variation of yield strength with change in grain morphology. The proposed approach to incorporate the micro Hall-Petch equation into the CPFE framework provides a foundation to quantitatively model more complicated scenarios of coupling between grain size, texture and loading direction in the plasticity of Mg alloys.

Crystal plasticity↗
DOE OSTI2023

Spin skyrmion gaps as signatures of strong-coupling insulators in magic-angle twisted bilayer graphene

Abstract The flat electronic bands in magic-angle twisted bilayer graphene (MATBG) host a variety of correlated insulating ground states, many of which are predicted to support charged excitations with topologically non-trivial spin and/or valley skyrmion textures. However, it has remained challenging to experimentally address their ground state order and excitations, both because some of the proposed states do not couple directly to experimental probes, and because they are highly sensitive to spatial inhomogeneities in real samples. Here, using a scanning single-electron transistor, we observe thermodynamic gaps at even integer moiré filling factors at low magnetic fields. We find evidence of a field-tuned crossover from charged spin skyrmions to bare particle-like excitations, suggesting that the underlying ground state belongs to the manifold of strong-coupling insulators. From the spatial dependence of these states and the chemical potential variation within the flat bands, we infer a link between the stability of the correlated ground states and local twist angle and strain. Our work advances the microscopic understanding of the correlated insulators in MATBG and their unconventional excitations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Designing polar textures with ultrafast neuromorphic features from atomistic simulations

This review summarizes recent works, all using a specific atomistic approach, that predict and explain the occurrence of key features for neuromorphic computing in three archetypical dipolar materials, when they are subject to THz excitations. The main ideas behind such atomistic approach are provided, and illustration of model relaxor ferroelectrics, antiferroelectrics, and normal ferroelectrics are given, highlighting the important potential of polar materials as candidates for neuromorphic computing. Some peculiar emphases are made in this Review, such as the connection between neuromorphic features and percolation theory, local minima in energy path, topological transitions and/or anharmonic oscillator model, depending on the material under investigation. By considering three different and main polar material families, this work provides a complete and innovative toolbox for designing polar-based neuromorphic systems.

THz pulses↗
DOE OSTI2022

From vertices to vortices in magnetic nanoislands

We report recent studies in magnetic nanoarrays show that a variety of complex magnetic states and textures emerge as a function of a single magnetic nanoisland's aspect ratio. We propose a model that, in addition to fitting experiments, predicts magnetic states with continuous symmetry at particular aspect ratios and reveals a duality between vortex and vertex states. Our model opens new means of engineering novel types of artificial spin systems, and their application to complex magnetic textures in devices and computing.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Determination of single crystal thermal expansion in Uranium-6wt%Niobium shape memory alloy using in-situ diffraction and modeling of textured polycrystalline samples

In-situ neutron diffraction and ex-situ dilatometry experiments were performed on a chemically banded, quenched uranium-6wt% niobium shape memory alloy to study the impact of deformation-(detwinning-) induced texture on the evolution of thermally induced strains (and associated stresses). Thermal heating and cooling cycles between 5K and 473K were performed in-situ with neutron diffraction, and the lattice strain evolution is reported for the observed monoclinic α" phase. Comparisons between the measured diffraction strains and macroscopic dilatometry experiments reveal relationships between micro- and macro-level thermal expansion. Softening of the texture during heating suggests that twin boundary motion can accommodate the large internal thermal strains which are approximately 2% greater than that typically observed during the 175K heating interval used to age more randomly oriented polycrystalline material. Assuming weak constraint of neighboring grains in randomly textured polycrystals, the single crystal thermal expansion tensor is extracted from measurements of lattice strains over the range 5K to 473K. Predictions of polycrystalline thermal expansion, based upon this single crystal thermal expansion tensor, are shown to compare favorably with bulk thermal expansion observations of the as quenched microstructure. However, such a lower-bound estimate is insufficient to explain all aspects of the behavior of the textured material, where the matrix is not isotropic. In conclusion, it is hypothesized that relaxation processes which occur within the quenched microstructure during heating are responsible for the distinct thermal expansion behavior observed during the initial heating cycle compared to cooling and subsequent cycling.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ubiquity and Causes of Soil Water Preferential Flow Across 17 Ecoregions

Abstract Preferential flow (PF) in soil causes the rapid transport of water, nutrients, and contaminants into the subsurface, influencing groundwater recharge and streamflow. Data scarcity has hindered the quantification of PF occurrence and the identification of its drivers across diverse ecoregions. We address this gap by analyzing high‐frequency, multi‐depth soil moisture data across 17 ecoregions in the USA, using ∼1,500 sensors at 40 sites. We discovered that PF is widespread, with sites experiencing PF in up to 60% of rainfall events ≥2 mm. Multiple approaches consistently show that PF is more likely to occur with increased peak rainfall intensity, finer textured material, low soil moisture variability, humid climate, and higher net primary productivity. This suggests that PF patterns could shift with projected climate changes, increasing uncertainty in predictions of groundwater recharge, water quality, and streamflow generation. Plain Language Summary Water can bypass part of the soil's matrix through a process called preferential flow (PF). This quick transport of water through the soil brings with it nutrients and contaminants and eventually makes it to groundwater and streams. To ensure ample amounts of good quality groundwater and surface water we need to understand when and where PF occurs. We inferred when PF occurred at 40 different sites across 17 ecoregions in the USA using soil moisture and rainfall data. We found that PF happened at all sites and in up to 60% of rainfall events ≥2 mm. Preferential flow was most likely at sites with high rainfall intensities, high clay content in soils, low variability in soil moisture, and high vegetation productivity. As rainfall intensities are predicted to increase due to climate change and vegetation becomes more productive, PF occurrence becomes more important for predicting groundwater recharge, water quality, and streamflow generation. Key Points Preferential flow (PF) is ubiquitous across the USA and occurs in up to 60% of all rainfall events ≥2 mm Rainfall intensity, soil texture, and antecedent soil moisture emerge as critical in generating PF across diverse ecoregions Two different PF detection approaches show similar relationships between key drivers and occurrence of PF

Li, Bonan↗
DOE OSTI2023

Predictive machine learning approaches for the microstructural behavior of multiphase zirconium alloys

Abstract Zirconium alloys are widely used in harsh environments characterized by high temperatures, corrosivity, and radiation exposure. These alloys, which have a hexagonal closed packed (h.c.p.) structure thermo-mechanically degrade, when exposed to severe operating environments due to hydride formation. These hydrides have a different crystalline structure, than the matrix, which results in a multiphase alloy. To accurately model these materials at the relevant physical scale, it is necessary to fully characterize them based on a microstructural fingerprint, which is defined here as a combination of features that include hydride geometry, parent and hydride texture and crystalline structure of these multiphase alloys. Hence, this investigation will develop a reduced order modeling approach, where this microstructural fingerprint is used to predict critical fracture stress levels that are physically consistent with microstructural deformation and fracture modes. Machine Learning (ML) methodologies based on Gaussian Process Regression, random forests, and multilayer perceptrons (MLP) were used to predict material fracture critical stress states. MLPs, or neural networks, had the highest accuracy on held-out test sets across three predetermined strain levels of interest. Hydride orientation, grain orientation or texture, and hydride volume fraction had the greatest effect on critical fracture stress levels and had partial dependencies that were highly significant, and in comparison hydride length and hydride spacing have less effects on fracture stresses. Furthermore, these models were also used accurately predicted material response to nominal applied strains as a function of the microstructural fingerprint.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Scan strategies in EBM-printed IN718 and the physics of bulk 3D microstructure development

Three-dimensional (3D) characterization provides opportunities for understanding processing-structure relationships in additively manufactured (AM) materials. Bulk samples of Inconel 718 were fabricated via electron beam melting (EBM) in order to study microstructural development as a function of energy input and beam scan strategy. TriBeam tomography of bulk Inconel 718 microstructures built under steady-state growth conditions reveals the sensitivity of microstructure formation and evolution to machine process parameters. Here, samples manufactured using a narrow range of energy input per unit build area result in varied grain morphologies and crystallographic textures. Using TRUCHAS, a thermal simulation software, the thermal history of bulk scan strategies was predicted, and combined with a calibrated microstructure-processing map to accurately predict bulk grain morphologies. The solidification parameters and the 3D measured nucleation density are used to predict the transition between columnar and equiaxed grain morphologies, providing a process map to guide AM parameter choices to locally control as-printed microstructure. A two-dimensional metric for characterizing bulk grain morphology was also found to agree well with predictions from the process map calibrated by 3D data. Combined with 3D tomography and thermal modelling, the physics of structure development were understood at a new level of detail with respect to the competing processes of grain nucleation and epitaxial growth.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Engineering grain boundary anisotropy to elucidate grain growth behavior in alumina

Current grain growth models have evolved to account for the relationship between grain boundary energy/mobility anisotropy and the five degrees of grain boundary character. However, the role of grain boundary networks on overall growth kinetics remains poorly understood. To experimentally investigate this problem, a highly textured Al 2 O 3 was fabricated by colloidal casting in a strong magnetic field to engineer a unique spatial distribution of grain boundary character. Microstructural evolution was quantified and compared to an untextured sample. From this comparison, a prevalence of (0001)/(0001) terminated grain boundaries with anisotropic networks were identified in the textured sample. These boundaries and their networks were found to be driving grain growth at a faster rate than predicted by models. These findings will allow better modelling of grain growth in real systems by experimentally exploring the impact thereon of grain boundary plane anisotropy and relative energy/mobility differences between neighboring boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Virtual texture analysis to investigate the deformation mechanisms in metal microstructures at the atomic scale

Understanding the deformation behavior of metallic materials at high strain rates requires the characterization of plasticity contributors such as twins, phase transformed regions, and dislocations. However, predicting the contributions from phase transformation and twinning relies on a complete understanding of the selection of variants for various loading orientations and the evolution of their volume fractions. This manuscript presents a new virtual texture (VirTex) analysis approach to characterize phase transformation and twinning variants in deformed microstructures generated using molecular dynamics (MD) simulations. Furthermore, the VirTex method involves the construction of a rotation matrix to calculate the angle/axis pairs and misorientation angles for each atom in the microstructure. Any changes in the orientation angle from angle/axis pairs and/or structure types are analyzed to determine the nucleation and evolution of variants in the microstructure. The study uses shock deformed single-crystal Fe, Ta, and Cu to analyze the variant selections for phase transformation or twinning or both in BCC and FCC systems. In addition, the VirTex analysis is able to characterize the phase transformation and twinning variants in nanocrystalline Fe and Ta microstructures. Besides characterizing variants, orientation mapping also provides an accelerated and on-the-fly approach for quantifying twin fractions in MD microstructures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

EPIsembleVis: A geo-visual analysis and comparison of the prediction ensembles of multiple COVID-19 models

In this work, we present EPIsembleVis, a web-based comparative visual analysis tool for evaluating the consistency of multiple COVID-19 prediction models. Our approach analyzes a collection of COVID-19 predictions from different epidemiological models as an ensemble and utilizes two metrics to quantify model performance. These metrics include (a) prediction uncertainty (represented as the dispersion of predictions in each ensemble) and (b) prediction error (calculated by comparing individual model predictions with the recorded data). Through an interactive visual interface, our approach provides a data-driven workflow for (a) selecting and constructing the COVID-19 model prediction ensemble based on the spatiotemporal overlap of available predictions of multiple epidemiological models, (b) quantifying the model performance using both the uncertainty of each model prediction ensemble, and the error of each ensemble member that represents individual model predictions, and (c) visualizing the spatiotemporal variability in the projection performance of individual models using a suite of novel ensemble visualization techniques, such as the data availability map, a spatiotemporal textured-tile calendar, multivariate rose chart, and time-series leaflet glyph. We demonstrate the capability of our ensemble visual interface through a case study that investigates the performance of weekly COVID-19 predictions, which are provided through the COVID-19 Forecast Hub UMass-Amherst Influenza Forecasting Center of Excellence [47] for the United States and United States Territories. The EPIsembleVis tool is implemented using open-source web technologies and adaptive system design, rendering it interoperable with Elasticsearch and Kibana for automatically ingesting COVID-19 predictions from online repositories, and it is generalizable for analyzing worldwide projections from more epidemiological models.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

In Situ High Energy X-ray Diffraction Characterization of Phase Transformations and Mechanical Behaviors in Rapidly Solidified Titanium and Stainless Steel Alloys [Thesis]

Advanced manufacturing techniques like additive manufacturing (AM) have poised themselves to revolutionize metal manufacturing. A wide range of AM techniques are capable of manufacturing metal components with unique, complex geometries and hastening the scientific-engineering-development cycle. Metal AM relies on a layer-by-layer rapid manufacturing process to build components from the substrate up. Rapid solidification is a large departure from traditional metal manufacturing due to its complex physics. Characterization of rapid solidification is difficult, stemming from the small volumes used in AM and the fast dynamics of the process. High energy X-ray diffraction (HEXRD) is a solution to the characterization problems of rapidly solidified alloys and AM. HEXRD can probe small volumes at fast rates and provides a wide range of thermomechanical and kinetic information. This thesis presents the application of HEXRD to rapidly solidified titanium and stainless steel alloys through a series of case studies. In the first two studies, HEXRD is applied to rapidly solidified titanium and stainless steel welds. The materials are characterized for their temperature history, phase changes, kinetics, and microstructural evolution. In the next case study, HEXRD is applied to characterize phase changes in elastocaloric NiTi shape memory alloys (SMAs) under thermomechanical load. HEXRD, in conjunction with other tools, is used to explain the superior performance of the additively manufactured SMAs. In the final two case studies, HEXRD is used to measure the mechanical response of AM parts with complex geometries; namely, the octet truss lattice. Diffraction reveals a wide range of materials information about the AM microstructure including unexpected phases, texture, and mechanical response to loading. The mechanical results from HEXRD and then compared with theoretical predictions about the performance of octet truss lattices. Summarily, HEXRD is a diverse tool that is poised to address the complex characterization problems of many aspects of the additive manufacturing process.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Testing the Froggatt-Nielsen mechanism with lepton flavor and number violating processes

The Froggatt-Nielsen (FN) mechanism offers an elegant explanation for the observed masses and mixings of Standard Model fermions. In this work, we systematically study FN models in the lepton sector, identifying a broad range of charge assignments (“textures”) that naturally yield viable masses and mixings for various neutrino mass generation mechanisms. Using these textures, we consider higher-dimensional operators consistent with a FN origin and find that natural realizations predict distinct patterns in lepton flavor- and number-violating observables. For Dirac and Majorana neutrinos, FN-related correlations can lead to detectable rates of charged lepton flavor violation at next-generation low-energy experiments. Majorana and type-I seesaw models predict measurable rates of neutrinoless double beta decay. Determination of inverted neutrino mass ordering would exclude the Dirac neutrino FN scenario. Only a small minority of purely leptonic FN models predict detectable flavor violation at future muon colliders, though it is possible that a combined analysis with the quark sector will reveal motivated signals. These findings highlight the power of the FN mechanism to link neutrino mass generation to testable leptonic observables, offering new pathways for the experimental exploration of lepton number and underscoring the importance of next-generation low-energy probes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Status Report on Design of In-situ Thermomechanical Testing at LANSCE

Nuclear fuel encounters severe thermomechanical environments in which its mechanical response is determined by its microstructure, temperature and stress level histories. Simulating the response of such microstructures is crucial for predicting both performance and transient fuel mechanical responses and experimental verification of such predictions is therefore of great interest. While most of the deformation in a nuclear fuel rod occurs in the cladding, deformation of the fuel itself is still of interest with deformation mechanisms at operating temperature and above including creep, swelling, cracking as well as pellet-clad interaction. Characterization of these properties and understanding of the underlying deformation phenomena at operating or excursion temperatures is therefore of great importance for development and ultimately licensing of improved and novel nuclear fuel forms. Diffraction techniques offer unique insight on the atomistic (e.g. crystal structure) and microstructure (e.g. phase transformations, texture, defects) length scales and have a long history of providing unique data to inform relevant deformation models that enable the required predictive capabilities. For example, dislocations lead to diffraction peak broadening that can be characterized to estimate the dislocation density and study the role of dislocations on the deformation while measuring lattice strains allows to studie load sharing in two phase materials. In this report the requirements for a sample environment for high temperature deformation of nuclear fuels are defined. The HIPPO neutron time-of-flight diffractometer at LANSCE will host this sample environment and is also described. This instrument covers diffraction angles from 140° to 40° and is also equipped with an event-mode neutron imaging detector system, enabling energy-resolved neutron imaging in parallel with the diffraction that could measure sample temperature from Doppler broadening of neutron absorption resonances or measure pore densities from changes in the attenuation. Designs of devices to characterize thermomechanical properties of nuclear fuel without diffraction are also considered to guide the design. While this report is focused on applications for nuclear fuels, the device can also characterize cladding, moderator or structural materials and therefore contribute to other fields of research and development for advanced reactors. The temperatures planned to be reached are above 2000℃, thus enabling characterization of LWR reactor fuels under accident scenarios but also reaching temperatures of fuels developed for nuclear thermal propulsion and providing opportunities to characterize those. In conjunction with the energy-resolved neutron imaging detector, this setup would allow to measure neutron cross-sections at high temperatures, filling a gap towards development of reactors operating at high temperatures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

High-throughput multimodal exploration of a nanocrystalline Cu-Ag library

Sputter-deposited, nanocrystalline Cu-Ag thin films produced across a broad compositional and deposition-parameter space were evaluated to unravel the process-structure-property relationships important for creating hard, conductive electrical contacts and coatings. Combinatorial deposition involving pulsed direct current magnetron sputtering of elemental targets enabled swift examination of nearly the full range of alloy compositions and a relevant portion of deposition atomistics. Several high-throughput characterization modalities were employed to evaluate the chemistry, structure, and properties of the films. The resultant hardness, modulus, film density, crystal texture, and resistivity were analyzed in terms of key deposition characteristics (incident atom kinetic energy and incidence angle) predicted by binary-collision, kinematic Monte Carlo simulations. The study revealed improved hardness, parabolic resistivity dependence on composition, and compositional and process dependencies of film tarnishing. The results are discussed in the context of variations in microstructure and film density. Transmission electron microscopy and X-ray diffraction demonstrate several forms of compositional variation including solute segregation to grain boundaries as well as periodic, intragranular compositional modulations. Annealing of a Cu-rich alloy film exhibiting grain boundary segregation showed that this as-deposited, compositional variation is not stable above 100 °C. Finally, the Cu-Ag system is shown to have potential for hard, conductive, tarnish-resistant and room temperature-stable nanocrystalline thin films across the composition space.

36 MATERIALS SCIENCE↗
DOE OSTI2021

USAMP Low-Cost Mg Sheet Component Development and Demonstration Project

The overarching objective of this USAMP project was to develop and demonstrate door panels made from magnesium (Mg) sheet with a cost penalty over conventional steel stampings of no more than $\$5.50$/kg saved. The technical approach integrated experiments with advanced computational tools based on Integrated Computational Materials Engineering (ICME) methods to develop new alloy chemistries and their thermomechanical processing that promise improved formability and lower forming temperatures. A penultimate task before finally forming the stampings was to incorporate actual microstructure into models that would enable formability simulations. This approach would, for the first time, account for individual magnesium grains moving in an anisotropic fashion unlike that for aluminum or steel that have isotropic properties upon which the current simulation tools are based. In separate activities, new coatings and lubricants to facilitate forming and improved corrosion protection and joining strategies, were developed to ensure that the door could be produced with stated product requirements. A technical cost model, which included parts production, assembly, and paint for a door specifically designed for Mg sheet, showed the cost penalty to be between $\$4.26$ to $\$6.60$/kg saved, which enveloped the project’s cost targets. The cost of the coated Mg sheet was identified as the key driver for the cost penalty. The mass of the Mg-intensive door was 7.9 kg, which was 54% less than the baseline steel door.

36 MATERIALS SCIENCE↗