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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 OSTI2024

Digital image correlation and infrared thermography data for seven unique geometries of 304L stainless steel

Material Testing 2.0 (MT2.0) is a paradigm that advocates for the use of rich, full-field data, such as from digital image correlation and infrared thermography, for material identification. By employing heterogeneous, multi-axial data in conjunction with sophisticated inverse calibration techniques such as finite element model updating and the virtual fields method, MT2.0 aims to reduce the number of specimens needed for material identification and to increase confidence in the calibration results. To support continued development, improvement, and validation of such inverse methods—specifically for rate-dependent, temperature-dependent, and anisotropic metal plasticity models—we provide here a thorough experimental data set for 304L stainless steel sheet metal. The data set includes full-field displacement, strain, and temperature data for seven unique specimen geometries tested at different strain rates and in different material orientations. Commensurate extensometer strain data from tensile dog bones is provided as well for comparison. We believe this complete data set will be a valuable contribution to the experimental and computational mechanics communities, supporting continued advances in material identification methods.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Scale bridging damage model for quasi-brittle metals informed with crack evolution statistics

Computationally efficient methods for bridging length scales, from highly resolved micro/meso-scale models that can explicitly model crack growth, to macro-scale continuum models that are more suitable for modeling large parts, have been of interest to researchers for decades. In this work, an improved brittle damage model is presented for the simulation of dynamic fracture in continuum scale quasi-brittle metal components. Crack evolution statistics, including the number, length, and orientation of individual cracks, are extracted from high-fidelity, finite discrete element method (FDEM) simulations and used to generate effective material moduli that reflect the material’s damaged state over time. This strategy allows for the retention of small-scale physical behaviors such as crack growth and coalescence in continuum scale hydrodynamic simulations. However, the high-fidelity simulations required to generate the crack statistics are computationally expensive. Thus, steps were taken to produce a flexible constitutive model to reduce the number of costly high-fidelity simulations needed to produce accurate results. A new stress based degradation criterion is introduced for the degradation of individual material zones. This allows for the development of a heterogeneous damage distribution within the bulk material. Then a flow stress model is added to the hydrodynamic simulation to account for plasticity in quasi-brittle materials. As a result, the effective moduli model can be applied to a larger range of materials. The effective moduli constitutive model is used to simulate beryllium flyer plate experiments. The results from the continuum scale simulations using statistics from a single high-fidelity simulation are found to be in excellent agreement with numerical and experimental velocity interferometer data. The same set of crack statistics are used to extrapolate the results of a higher rate flyer plate case using the effective moduli model. In conclusion, the extension of this model to higher rate cases shows promise for further reducing the number of costly high-fidelity simulations needed to generate crack statistics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Probing atom dynamics of excited Co-Mo-S nanocrystals in 3D

Advances in electron microscopy have enabled visualizations of the three-dimensional (3D) atom arrangements in nano-scale objects. The observations are, however, prone to electron-beam-induced object alterations, so tracking of single atoms in space and time becomes key to unravel inherent structures and properties. Here, we introduce an analytical approach to quantitatively account for atom dynamics in 3D atomic-resolution imaging. The approach is showcased for a Co-Mo-S nanocrystal by analysis of time-resolved in-line holograms achieving ~1.5 Å resolution in 3D. The analysis reveals a decay of phase image contrast towards the nanocrystal edges and meta-stable edge motifs with crystallographic dependence. These findings are explained by beam-stimulated vibrations that exceed Debye-Waller factors and cause chemical transformations at catalytically relevant edges. This ability to simultaneously probe atom vibrations and displacements enables a recovery of the pristine Co-Mo-S structure and establishes, in turn, a foundation to understand heterogeneous chemical functionality of nanostructures, surfaces and molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Diffusion power spectra as a window into dynamic materials architecture

Chemical recycling of commodity and specialty polymers presents a multifaceted challenge for industrial societies. On one hand, macromolecular architectures must be engineered to yield durable products that, on the other hand, rapidly deconstruct to recyclable monomers under pre-determined conditions. Polymer deconstruction is a chemical process that requires deep understanding of molecular reactivity in heterogeneous media, where porous material architectures evolve in both space and time. To build this understanding, we develop herein experimental and analytical methods describing sets of diffusive eigenmodes that exist within time-varying, non-Euclidean boundary conditions, a situation commonly encountered in the reactive deconstruction of polymers where chain fragments splay, alter their local dynamics, and evolve in their confinement of reacting media. Diffusion power spectra, discerned experimentally by NMR, yield polymer and solvent frequency-domain velocity autocorrelation functions that are analyzed in the context of physical models for chemical reactions parameterized with fractal mathematics. The results connect local motion in polymers to chemical reactivity during acidolysis of circular elastomers.

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

Leveraging the digital thread for physics-based prediction of microstructure heterogeneity in additively manufactured parts

A major limitation of additive manufacturing (AM) processes is that local conditions of material deposition frequently lead to unintentional heterogeneities in microstructure and properties within a single component, despite nominally uniform process conditions. Up to now, there has been no way to a priori determine the distribution of these heterogeneities, requiring expensive trial-and-error approaches to fabrication, testing, and characterization. Here, a physics-based framework for creating a digital representation of the laser powder bed fusion (PBF) process is proposed to predict the variation in solidification behavior that leads to heterogeneous microstructures in an as-built part. By leveraging in situ process data stored in the part’s digital thread, the scan path and process parameters were input into a heat transfer model which predicted solidification data at the melt pool scale. A two-step unsupervised clustering algorithm was used to first cluster the local solidification conditions (12.5µm 3 voxels) and then to cluster the regional behavior on the scale of multiple scan passes and print layers (250µm 3 super-voxels). This process was used to identify regions with similar solidification characteristics for multiple locations in a Stainless Steel 316-L component. The corresponding as-built part was sectioned and characterized using electron backscatter diffraction (EBSD). Quantitative analysis of the pole figures confirmed that the predicted regions of heterogeneity in the solidification conditions corresponded with differences in the observed microstructure. In conclusion, this work shows a viable path for estimating the microstructural heterogeneity for additively manufactured parts to either limit microstructural variation throughout a part or to enable functionality-based variation of the microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2024

When and Where Lithium Plating Occurs, Its Correlation with Microstructure Heterogeneity, and the Mechanisms That Initiate and Self-Regulate Electrochemical Heterogeneity (A02-0444)

A microstructure scale electrochemical LIB model was used to investigate lithium plating onset, material non-uniform utilization, and in-plane heterogeneities for an NMC-graphite full cell. Model predicts active material particle surface roughness and size distribution (respectively, non-uniform curvature within and between particles) initiate in-plane heterogeneity, and that particle size heterogeneity at the separator interface controls the lithium plating preferential deposition ("Where"). These in-plane heterogeneities are then exacerbated by through-plane heterogeneities induced at fast charge as electrolyte depletion occurs and concentrates intercalation reaction near the anode-separator interface. Also, magnitude and occurrence of lithium plating is controlled by effective, or macroscale, microstructure parameters ("When"). As local states of charge start to diverge between nearby active material regions, overpotential differences induced by OCP difference kick in and contribute to reduce these SOC local heterogeneities. However, for staged materials such as graphite, with OCP profile alternating between plateaus and varying regions, this balancing mechanism is, respectively, inactive and active. This leads to a dynamic, non-monotonic, in-plane heterogeneity time evolution for state of charge and Faraday current density, for which their respective in-plane heterogeneity magnitude alternates. Such behavior has been modeled both for the whole electrode at the microstructure scale and at the particle scale. In-plane heterogeneities are usually considered to be detrimental, as they result in material non-uniform utilization (i.e., under and over stressed regions) and earlier degradations. However, this work provides a more granular approach as it discriminates between a harmful in-plane heterogeneity (non-uniform curvature) that triggers SOC in-plane heterogeneity, and a beneficial in-plane heterogeneity (Faraday current density) that contributes to reduce SOC in-plane heterogeneity. This work comprehensively explains the mechanisms that initiate, exacerbate, and regulate heterogeneity at the microstructure scale, while providing some design suggestions to reduce both in-plane and through-plane heterogeneities, as summarized in the graphical abstract.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

I.6.C Battery Safety Testing

Abuse tests are designed to determine the safe operating limits of HEV\PHEV energy storage devices. Testing is intended to achieve certain worst-case scenarios to yield quantitative data on cell\module\pack response, allowing for failure mode determination and guiding developers toward improved materials and designs. Standard abuse tests with defined start and end conditions are performed on all devices to provide comparison between technologies. New tests and protocols are developed and evaluated to more closely simulate real world failure conditions. While robust mechanical models for vehicles and vehicle components exist, there is a gap for mechanical modeling of EV batteries. The challenge with developing a mechanical model for a battery is the heterogeneous nature of the materials and components (polymers, metals, metal oxides, liquids).

25 ENERGY STORAGE↗
DOE OSTI2020

Battery Abuse Testing

Abuse tests are designed to determine the safe operating limits of HEV\PHEV energy storage devices. Testing is intended to achieve certain worst-case scenarios to yield quantitative data on cell\module\pack response, allowing for failure mode determination and guiding developers toward improved materials and designs. Standard abuse tests with defined start and end conditions are performed on all devices to provide comparison between technologies. New tests and protocols are developed and evaluated to more closely simulate real-world failure conditions. While robust mechanical models for vehicles and vehicle components exist, there is a gap for mechanical modeling of EV batteries. The challenge with developing a mechanical model for a battery is the heterogeneous nature of the materials and components (polymers, metals, metal oxides, liquids). This year saw the stand up of a new drop tower tester capable of providing dynamic mechanical test results.

25 ENERGY STORAGE↗
DOE OSTI2024

Recent Advances on Computational Modeling of Supported Single-Atom and Cluster Catalysts: Characterization, Catalyst–Support Interaction, and Active Site Heterogeneity

To satisfy the need for catalyst materials with high activity, selectivity, and stability for energy conversion, material design and discovery guided by theoretical insights are a necessity. In the past decades, the rise in theoretical investigations into the properties of catalyst materials, reaction mechanisms, and catalyst design principles has shed light on the catalysis field. Quantitative structure–activity relationships have been developed through incorporating spectroscopic simulations, electronic structure calculations, and reaction mechanistic studies. Here, in this review, we report the state-of-the-art computational approaches to catalyst materials characterization for supported single-atom and cluster catalysts utilizing spectroscopic simulations, i.e., XANES simulation, and material properties investigation via electronic-structure calculations. Furthermore, approaches regarding reaction mechanisms, focusing on active site heterogeneity, are also discussed.

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

Theoretical Multinary Perovskite Oxides Dataset

Perovskite oxides (ternary chemical formula ABO3) are a diverse class of materials with applications including heterogeneous catalysis, solid-oxide fuel cells, thermochemical conversion, and oxygen transport membranes. However, their multicomponent chemical space is underexplored due to the immense number of possible compositions. To expand the number of computed compounds we report a dataset of 66,516 theoretical multinary oxides, 59,708 of which are perovskites. First, the AA'BB'O6 compositions were generated in the a-b+a- Glazer tilting mode using the computationally-inexpensive Structure Prediction and Diagnostic Software (SPuDS) program. Next, we optimized these structures with DFT using parameters compatible with the Materials Project (MP) database. Our dataset contains these optimized structures and their formation (ΔHf) and decomposition enthalpies (ΔHd) computed relative to MP tabulated elemental references and competing phases, respectively. This dataset can be mined, used to train machine learning models, and rapidly and systematically expanded by optimizing more SPuDS-generated AA'BB'O6 perovskite structures using MP-compatible DFT calculations

Bare, Zachary↗
DOE OSTI2025

Dispatch Manager for NEML2 Constitutive Model Calculations Embedded in MOOSE

This report describes the extended capabilities of the NEML2 constitutive modeling library, including a flexible and efficient work dispatching system designed to leverage both CPU and GPU resources. This enhancement addresses one of the primary computational challenges in large-scale simulations: the ability to distribute and execute batches of material model evaluations across heterogeneous computing devices. The new dispatch system introduces a modular set of dispatcher and scheduler classes that coordinate the flow of data and execution between devices. The dispatcher is responsible for efficiently packaging work, managing device-specific memory operations, and synchronizing results. This modularity allows for extensibility, making it straightforward to integrate additional computing backends in the future. From an implementation standpoint, the dispatcher system interfaces seamlessly with NEML2's existing models. They handle device-aware tensor operations, optimize memory transfers, and support asynchronous execution when applicable. This design ensures that batches of material points can be evaluated concurrently, substantially improving throughput compared to previous single-device or serial implementations. These improvements not only enhance the raw performance of NEML2 but also improve its usability in multiscale and high-fidelity simulations, where the simultaneous evaluation of large material point batches is critical. Benchmarks included in the report demonstrate the system’s scalability, highlighting its effectiveness when leveraging modern GPU architectures.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Bridging knowledge gaps in liquid- and vapor-fed CO 2 electrolysis through active electrode area

Increased use of gas diffusion electrodes for CO 2 electroreduction widens the experimental phase space that was previously inaccessible using foil electrodes, raising fundamental questions over the impacts of key variables that translate between liquid- and vapor-fed CO 2 electrolysis systems. This work focuses on studying the interplay of current-potential profiles and electrochemically active surface area (ECSA) by implementing a Cu nanoflower catalyst morphology. The results show decreased overpotentials as much as 460 and 174 mV for foil and gas diffusion electrodes, respectively, while maintaining or improving multi-carbon product current density. Furthermore, these overpotential shifts and product activities normalized by ECSA lead to current-potential relationships akin to those of the Tafel description, which are found through a continuum model to be useful for describing the roughness dependence for both liquid- and vapor-fed systems. This analysis establishes a holistic approach for establishing catalyst design criteria to improve materials development for CO 2 .

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Compound pulse characteristics of a heterogeneous composite scintillator in a gamma-ray field

An important aspect of radiation detection in scintillators is the time dependence of emitted fluorescence, which results in characteristic measured pulse shape. In some materials, a relatively strong dependence of the scintillation pulse shape on stopping power exists, which can provide reliable identification of the incident particle. An alternative method to realize particle identification is by combining materials with different fluorescence lifetimes into heterogeneous structures. Such composite scintillators derive their properties from both the constituent material characteristics and the geometry of the composite structure. In composite scintillators with a high degree of heterogeneous loading, a superposition of fluorescence contributions originating in multiple materials, which is observed as single waveform with an intermediate pulse shape, may affect its ability to reject rays. We measure the time dependence of light output from a scintillator composed of 6 Li-containing glass shards and scintillating polyvinyl toluene and identify events that exhibit such compound behavior when exposed to rays and fast neutrons. We develop a modeling and simulation framework that reproduces the pulse shapes in heterogeneous scintillators and use it study the effect that the weight percentage of 6 Li glass has on rejection. The modeling framework is applied to the experimentally studied scintillator, finding a good agreement. Here, the developed modeling and simulation approach will help optimize the design of heterogeneous scintillators to meet the desired trade-o between neutron capture efficiency and -ray rejection.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Dataset of theoretical multinary perovskite oxides

Perovskite oxides (ternary chemical formula ABO 3 ) are a diverse class of materials with applications including heterogeneous catalysis, solid-oxide fuel cells, thermochemical conversion, and oxygen transport membranes. However, their multicomponent (chemical formula $A_xA^{'}_{1-x}B_yB^{'}_{1-y}O_3$) chemical space is underexplored due to the immense number of possible compositions. To expand the number of computed $A_xA^{'}_{1-x}B_yB^{'}_{1-y}O_3$ compounds we report a dataset of 66,516 theoretical multinary oxides, 59,708 of which are perovskites. First, 69,407 $A_{0.5}A^{'}_{0.5}B_{0.5}B^{'}_{0.5}O_3$ compositions were generated in the a - b + a - Glazer tilting mode using the computationally-inexpensive Structure Prediction and Diagnostic Software (SPuDS) program. Next, we optimized these structures with density functional theory (DFT) using parameters compatible with the Materials Project (MP) database. Our dataset contains these optimized structures and their formation (ΔH f ) and decomposition enthalpies (ΔH d ) computed relative to MP tabulated elemental references and competing phases, respectively. This dataset can be mined, used to train machine learning models, and rapidly and systematically expanded by optimizing more SPuDS-generated $A_{0.5}A^{'}_{0.5}B_{0.5}B^{'}_{0.5}O_3$ perovskite structures using MP-compatible DFT calculations.

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

Heterogeneous Morphologies and Hardness of Co-Sputtered Thin Films of Concentrated Cu-Mo-W Alloys

Heterogeneous microstructures in Cu-Mo-W alloy thin films formed by magnetron co-sputtering immiscible elements with concentrated compositions are characterized using scanning transmission electron microscopy (STEM) and nanoindentation. In this work, we modified the phase separated structure of a Cu-Mo immiscible system by adding W, which impedes surface diffusion during film growth. The heterogeneous microstructures in the Cu-Mo-W ternary system exhibited bicontinuous matrices and agglomerates composed of Mo(W)-rich phase. This is unique, as these are the slower-diffusing species, contrasting past reports of binary Cu-Mo thin films that exhibited Cu-rich agglomerates. The bicontinuous matrices comprised of Cu-rich and Mo(W)-rich phases exhibited bilayer thicknesses of less than 5 nm. The hardness of these thin films measured using nanoindentation is reported and compared to similar multilayers and nanocomposites in binary systems.

36 MATERIALS SCIENCE↗