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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Experimentally Validated Computational Modeling of Creep and Creep-Cracking for Nuclear Concrete Structures

In a Nuclear Power Plant, one of the most important components is the concrete nuclear reactor cavity, which serves both a structural and protective function as the biological radiation shield. Given that creep has been identified as a major knowledge gap in the assessment of nuclear structures (NUREG/CR-7153), this work helps to further the understanding of creep behavior of massive concrete containment structures for decades to enable safe and long-term operation of these facilities. This project has developed a robust, experimentally validated model to predict creep in nuclear concrete structures for up 60 years using short-term creep data thereby enabling a longer service life of critical facilities and early detection of structural failure. The work presented in this report is a pairing of computational and experimental methods. For the first time, the time temperature superposition (TTS) principle was successfully used to generate a uniaxial creep compliance master curve to predict mortar creep response for up to 22,500 days (nearly 60 years) at a reference temperature of 20°C. These data were used as input into finite element analysis (FEA) codes that use highly realistic random, 3D concrete microstructures from reconstructed coarse limestone aggregates. Finite element analysis performed provides the ability to quickly upscale mortar viscoelastic behavior to long-term concrete creep/relaxation data. A master creep compliance curve, constructed from the TTS principle, spanning 27 years, was used to validate two and a half decades of simulated concrete creep. Concurrently, three different simulated wall specimens were designed to mimic the behavior of post-tensioned concrete nuclear containment facility vessel walls over time as a result of concrete creep. The specimens were designed with different thicknesses, transverse and longitudinal reinforcement ratios, and level of post-tensioning stress. Each specimen contained various instrumentation to measure internal concrete temperature, concrete strain, and post-tensioning strain hourly for over 3 years. The concrete creep model developed in this project, based on the FEA concrete simulations, was applied to simulate the structural-scale experiments of prestressed concrete walls conducted in this project using the Grizzly code. These models can represent the effects of reinforcing and prestressing. Although there are some discrepancies with the experimental data, the model can predict the overall trends of the creep response in these experiments. One of these experimental models was also applied to an extended time to demonstrate how the findings from this study can be used to predict the behavior of actual structures of interest that have been in service for extended periods of time.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Thermal Instability in the Manufacturing of Wind Turbine Blade Spar Caps – Phase 2

As the wind turbine industry continues to develop, the technology surrounding the design, development, and manufacturing of blades requires advancement as well. Wind turbine blades continue to increase in size, increasing the cost and time associated with manufacturing. Simulation driven manufacturing cycle design is required for the industry to maintain manufacturing schedules and optimize the manufacturing process. A recent effort to reduce the cycle time of wind blade spar caps encountered a recurring manufacturing defect during the exotherm and curing of the resin system after filling in the vacuum-assisted resin transfer molding (VARTM) process. Thermal waves developed in sections of the spar cap resulting in unacceptable part tolerances, requiring the parts to be thrown out. The first phase of this IACMI project focused on characterizing the fabric and epoxy system used in manufacturing and simulating the manufacturing process to determine the root cause of the thermal waves. The second phase of this project refined and validated the manufacturing simulations. The simulation workflow was then used to analyze multiple cure cycle options to determine if the thermal waves would appear. The estimated filling time from the filling simulation was shown to match well to experiment, and the temperature history from the curing simulation lined up well with experiment. This indicates that these simulations could be used to evaluate future curing cycles to be used with manufacturing. It is recommended that the distortion simulation work be completed for this project, as it would allow for further manufacturing cycle evaluation through the prediction of stresses and strains in the part. This could provide indicators of defects like the thermal waves seen in manufacturing earlier.

17 WIND ENERGY↗
DOE OSTI2023

Crystal plasticity finite element simulation of lattice rotation and x-ray diffraction during laser shock compression of tantalum

Here we present a crystal plasticity model tailored for high-pressure, high-strain-rate conditions that uses a multiscale treatment of dislocation-based slip kinetics. We use this model to analyze the pronounced plasticity-induced lattice rotations observed in shock-compressed polycrystalline tantalum via in situ x-ray diffraction. By making direct comparisons between experimentally measured and simulated texture evolution, we can explain how the details of the underlying slip kinetics control the degree of lattice rotation that ensues. Specifically, we show that only the highly nonlinear kinetics caused by dislocation nucleation can explain the magnitude of the rotation observed under shock compression. We demonstrate a good fit between our crystal plasticity model and x-ray diffraction data and exploit the data to quantify the dislocation nucleation rates that are otherwise poorly constrained by experiment in the dynamic compression regime.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Modeling strategy for progressive failure prediction in lithium-ion batteries under mechanical abuse

The prediction for the internal failure of lithium-ion batteries (LIBs) under external mechanical abuse loading remains a challenge for safe design. This paper systematically studies the modeling approach for progressive failure simulation and short-circuit prediction. Hemispherical indentation experiments are conducted on a battery specimen containing 5 representative sandwich (RS) layers to examine the deformation and progressive failure behavior of battery components. Three different models, viz, a high-fidelity detailed model, an intermediate homogenized model and a fully homogenized model, are developed and employed to simulate the progressive failure in a multi-layer battery specimen. The simulation results obtained using the three models all correlate well with experimental phenomena, capturing the overall stress-strain response and ultimate failure of the battery structure. The numerical results can help us understand the failure behavior and the mechanism for mechanical abuse-induced short circuit in LIBs. The feasibility of the three models for use in progressive failure prediction is compared by analyzing the capability of the models in predicting the critical failure events, the computational efficiency of the models, and the feasibility to implement coupled mechanical-electrochemical-thermal simulations. The results of this work provide useful insights on practical choices for the modeling strategy and safety design of LIBs under mechanical abuse conditions.

25 ENERGY STORAGE↗
DOE OSTI2023

Rheological Properties of Small-Molecular Liquids at High Shear Strain Rates

Molecular-scale understanding of rheological properties of small-molecular liquids and polymers is critical to optimizing their performance in practical applications such as lubrication and hydraulic fracking. We combine nonequilibrium molecular dynamics simulations with two unsupervised machine learning methods: principal component analysis (PCA) and t-distributed stochastic neighbor embedding (t-SNE), to extract the correlation between the rheological properties and molecular structure of squalane sheared at high strain rates (10 6 –10 10 s -1 ) for which substantial shear thinning is observed under pressures P ϵ 0.1–955 MPa at 293 K. Intramolecular atom pair orientation tensors of 435 × 6 dimensions and the intermolecular atom pair orientation tensors of 61 × 6 dimensions are reduced and visualized using PCA and t-SNE to assess the changes in the orientation order during the shear thinning of squalane. Dimension reduction of intramolecular orientation tensors at low pressures P = 0.1,100 MPa reveals a strong correlation between changes in strain rate and the orientation of the side-backbone atom pairs, end-backbone atom pairs, short backbone-backbone atom pairs, and long backbone-backbone atom pairs associated with a squalane molecule. At high pressures P ≥ 400 MPa, the orientation tensors are better classified by these different pair types rather than strain rate, signaling an overall limited evolution of intramolecular orientation with changes in strain rate. Dimension reduction also finds no clear evidence of the link between shear thinning at high pressures and changes in the intermolecular orientation. The alignment of squalane molecules is found to be saturated over the entire range of rates during which squalane exhibits substantial shear thinning at high pressures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Smart Adaptive Structures for an Ocean Wave Energy Converter

Ocean wave energy converters face significant challenges including cost-effectiveness, minimizing maintenance requirements, and withstanding extreme conditions. However, by utilizing smart materials, these converters could overcome these challenges. Such energy harvesters could use dielectric elastomer generators to convert ocean wave energy into electricity through their dynamic straining. Conversely, by applying electricity to these generators, they become actuators - dielectric elastomer actuators - thereby enabling them to alter their stiffness and adapt to the ever-changing ocean energy environments. Such active adaptation could enhance the converter's ability to: reach resonance with ocean waves and protect itself from dangerous waves. This study utilizes numerical analyses through the COMSOL software framework to evaluate the potential energy that could be harvested by a conceptual ocean wave energy converter based upon dielectric elastomer generators/actuators. The converter is composed of an external hull (that is a hollow cylinder), an inertial mass (that is a hollow cylinder and concentric with the hull), and 'spokes' - made of dielectric elastomer generators/actuators - that connect the hull to the inertial mass. Results of the numerical analyses include those outcomes arising from the conceptual converter being simulated via a sinusoidal motion analogous to ocean waves. That motion, therefore, causes relative motion between the converter's hull and inertial mass thereby dynamically stretching the corresponding connecting elastomers. The stretching of the elastomers enables them to 'gain elastic strain energy' and is, therefore, considered to be the theoretical limit of possible electrical energy conversion for the dielectric elastomer generator/actuator spokes. Additionally, the elastomer material properties of the spokes were altered to simulate the actuation of those same elastomers; with overall strain energy being subsequently investigated. Ultimately this is a preliminary study exploring the ability of such smart materials - electricity-generating and self-actuating elastomers - to actively adapt an ocean wave energy converter's structure to address and overcome the aforementioned challenges.

active materials↗
DOE OSTI2020

Thickness and strain dependence of piezoelectric coefficient in BaTiO 3 thin films

We explore the thickness dependence of the converse piezoelectric coefficient (d 33 ) in epitaxial thin films of BaTiO 3 (BTO) grown on (001) SrTiO 3 substrates. Piezoresponse force microscope was performed using an atomic force microscope equipped with an interferometric displacement sensor allowing direct quantification of electromechanical coupling coefficients in BTO free from unwanted background contributions. We find that 80-nm-thick films exhibit a d 33 of ~20.5pm/V, but as the thickness is reduced, the d 33 reduces to less than 2 pm/V for a 10 nm film. To explain the atomistic origin of the effect, we performed molecular dynamics simulations with a recently developed ab initio-derived reactive force field, constructed using the ReaxFF framework. Simulations predict that under applied electric fields thin films of BaTiO 3 show an increasing thickness, with compressive strain, of the region screening the depolarization-field. This study confirms quantitatively the drop in piezoelectric performance in BTO ultrathin films and again highlights the importance of the screening mechanisms when films approach the ultrathin limits in dictating the functional behaviors.

36 MATERIALS SCIENCE↗
DOE OSTI2026

SAVY-4000 Finite-Element Drop Test Analysis

PFE Auxiliary Systems conducted drop testing on SAVY-4000 containers to evaluate structural response under 12-foot drop conditions. In support of that effort, a finite-element modeling capability was developed to simulate drop response across multiple container sizes and impact orientations. The purpose of this work was to provide a consistent analysis framework that could support interpretation of testing, compare response trends across multiple configurations, and generate quantities of interest for later comparison with experimental data. More broadly, the analysis and testing were intended to assess whether the containers continued to perform their primary function after a 12-foot drop, namely maintaining structural integrity and containment of the contents. The modeling approach combined an implicit preload analysis with an explicit drop simulation so that each drop event began from a mechanically realistic assembled condition, including compression of the silicone O-ring. Separate models were developed for 2-quart, 5-quart, 12-quart, and 10-gallon containers. The results were evaluated in terms of strain-gauge response, collar-lid gap behavior, and accumulated plastic strain. In addition, parametric studies were performed on the 2-quart container to assess sensitivity to O-ring stiffness, friction, canister thickness, geometry tolerance, and mesh density. The simulations showed that predicted drop responses depended strongly on both container size and drop orientation. Gap metrics identified cases in which the predicted collar-lid opening exceeded the nominal O-ring cross-section threshold, while plastic strain metrics identified localized regions of elevated permanent deformation. Parametric studies showed that the predicted response was especially sensitive to the assumed O-ring stiffness and contact friction, while the geometry tolerance study produced smaller changes in the cases examined. The main value of this work was that it established a repeatable modeling and simulation workflow to support drop-test implementation, evaluate effects of future configuration changes, and understand modeling assumptions that most influenced predicted response. At the current stage, the results were viewed as preliminary model predictions rather than validated predictions. The next step would be to compare drop-test data to the model so that predictive values of the workflow could be refined and used with greater confidence to assess whether the containers maintained structural integrity and containment of the contents after a 12-foot drop.

42 ENGINEERING↗
DOE OSTI2022

Graph-component approach to defect identification in large atomistic simulations

In this work, the graph-theoretical concept of connected components is employed to extract the evolution of defect configurations in a polycrystalline aluminum structure containing ~8.3 million atoms. This graph-component approach is applied to reveal details of defect formation, transport, and transformation in the polycrystalline Al under large shear deformation. Building upon standard nearest neighbor analysis, graph theory and associated tools are used to reduce the multi-million-atom system into discrete component subgraphs that represent distinct structural defects. This method allows the automated identification, characterization, and tracking of defective regions within large volumes of data representing atomic-scale processes. Such analysis elucidates relationships between external stimuli, such as strain, and defect distributions, which have a large influence on material properties. The Graph Analytics for Large Atomistic Simulations (GALAS) codebase that implements this analysis, together with user guidance, is openly available at https://github.com/pnnl/galas.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A new coupled multiphase flow–finite strain deformation–fault slip framework for induced seismicity

Production of hydrocarbons and water from subsurface reservoirs are known to cause permanent deformation of the reservoir and seismicity along faults both of which are detrimental to sustainable development of natural resources. Most of the prior studies on understanding fluid flow-induced plasticity and seismicity have focused on one or the other phenomenon due to the numerical difficulty associated with simultaneous modeling of the two failure phenomena because stress and deformation evolve non-linearly in both plasticity and seismicity. However, in reservoirs undergoing long-term production, plastic failure can alter the stress paths of points on a fault such that the onset, location, and magnitude of actual seismic events can no longer be predicted by a poroelastic simulation due to inaccurate stress and deformation history. We present a computational framework for coupled multiphase flow, finite strain poroplastic deformation, and dynamic fault slip and use it to understand the impact of plastic deformation on the onset, location, and magnitude of induced fault slip events. We evaluate the impact of plasticity on reservoir pressure, deformation, induced stress, and fault slip by comparing infinitesimal strain elastic and finite strain poro-elastoplastic models. For real-world applications, we consider different scenarios where the reservoir is either mechanically weaker or stronger than the caprock. We analyze the stress evolution as a function of the change in reservoir pressure to understand the role of contrast in reservoir and caprock elastic moduli on geomechanical stability. The results show that the poroplastic reservoir exhibits larger vertical deformation and delayed slip than the poroelastic reservoir after the same amount of oil production. For the same amount of pressure drop, a reservoir with a smaller modulus than the caprock displays a larger vertical displacement and an earlier onset of both plastic failure and fault slip. For a reservoir with a larger modulus than the caprock, vertical displacement is larger on the reservoir top boundary and smaller on the ground surface, and a higher pressure drop is needed to induce plastic failure and fault slip.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

In‐Operando Spatiotemporal Imaging of Coupled Film‐Substrate Elastodynamics During an Insulator‐to‐Metal Transition

Abstract The drive toward non‐von Neumann device architectures has led to an intense focus on insulator‐to‐metal (IMT) and the converse metal‐to‐insulator (MIT) transitions. Studies of electric field‐driven IMT in the prototypical VO 2 thin‐film channel devices are largely focused on the electrical and elastic responses of the films, but the response of the corresponding TiO 2 substrate is often overlooked, since it is nominally expected to be electrically passive and elastically rigid. Here, in‐operando spatiotemporal imaging of the coupled elastodynamics using X‐ray diffraction microscopy of a VO 2 film channel device on TiO 2 substrate reveals two new surprises. First, the film channel bulges during the IMT, the opposite of the expected shrinking in the film undergoing IMT. Second, a microns thick proximal layer in the substrate also coherently bulges accompanying the IMT in the film, which is completely unexpected. Phase‐field simulations of coupled IMT, oxygen vacancy electronic dynamics, and electronic carrier diffusion incorporating thermal and strain effects suggest that the observed elastodynamics can be explained by the known naturally occurring oxygen vacancies that rapidly ionize (and deionize) in concert with the IMT (MIT). Fast electrical‐triggering of the IMT via ionizing defects and an active “IMT‐like” substrate layer are critical aspects to consider in device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High-Voltage Potassium Hexacyanoferrate Cathode via High-Entropy and Potassium Incorporation for Stable Sodium-Ion Batteries

Prussian blue analogues (PBAs) used as sodium ion battery (SIB) cathodes are usually the focus of attention due to their three-dimensional open frame and high theoretical capacity. Nonetheless, the disadvantages of a low working voltage and inferior structural stability of PBAs prevent their further applications. Herein, we propose constructing the K x (MnFeCoNiCu)[Fe(CN) 6 ] (HE-K-PBA) cathode by high-entropy and potassium incorporation strategy to simultaneously realize high working voltage and cycling stability. In this study, the reaction mechanism of metal cations in HE-K-PBA are revealed by synchrotron radiation X-ray absorption spectroscopy (XAS), ex situ X-ray photoelectron spectroscopy (XPS), and in situ Raman spectra. We also investigate the entropy stabilization mechanism via finite element simulation, demonstrating that HE-K-PBA with small von Mises stress and weak structure strain can significantly mitigate the structural distortion. Benefit from the stable structure and everlasting K + (de)intercalation, the HE-K-PBA delivers high output voltage (3.46 V), good reversible capacity (120.5 mAh g –1 at 0.01 A g –1 ), and capacity retention of 90.4% after 1700 cycles at 1.0 A g –1 . Moreover, the assembled full cell and all-solid-state batteries with a stable median voltage of 3.29 V over 3000 cycles further demonstrate the application prospects of the HE-K-PBA cathode.

25 ENERGY STORAGE↗
DOE OSTI2021

Shear Is Not Always Simple: Rate-Dependent Effects of Flow Type on Granular Rheology

we report that despite there being an infinite variety of types of flow, most rheological studies focus on a single type such as simple shear. Using discrete element simulations, we explore bulk granular systems in a wide range of flow types at large strains and characterize invariants of the stress tensor for different inertial numbers and interparticle friction coefficients. We identify a strong dependence on the type of flow, which grows with increasing inertial number or friction. Standard models of yielding, repurposed to describe the dependence of the stress on flow type in steady-state flow and at finite rates, are compared with data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Validation Assessment of Turbulent Reacting Flow Model Using The Area-Validation Metric on Medium-Scale Methanol Pool Fire Results

Accident analysis and ensuring power plant safety are pivotal in the nuclear energy sector. Significant strides have been achieved over the past few decades regarding fire protection and safety, primarily centered on design and regulatory compliance. Yet, after the Fukushima accident a decade ago, the imperative to enhance measures against fire, internal flooding, and power loss has intensified. Hence, a comprehensive, multilayered protection strategy against severe accidents is needed. Consequently, gaining a deeper insight into pool fires and their behavior through extensive validated data can greatly aid in improving these measures using advanced validation techniques. A model validation study was performed at Sandia National Laboratories in which a 30-cm diameter methanol pool fire was modeled using the SIERRA/Fuego turbulent reacting flow code. This validation study used a standard validation experiment to compare model results against, and conclusions have been published. The fire was modeled with a Large Eddy Simulation (LES) turbulence model with subgrid turbulent kinetic energy closure. Combustion was modeled using a strained laminar flamelet library approach. Radiative heat transfer was accounted for with a model utilizing the gray-gas approximation. In the present study, additional validation analysis is performed using the area validation metric (AVM). These activities are done on multiple datasets involving different variables and temporal/spatial ranges and intervals. In conclusion, the results provide insight into the use of the area validation metric on such temporally varying datasets and the importance of physics-aware use of the metric for proper analysis.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2020

Quarterly Management Document – FY20, 2nd Quarter, Physics-based Creep Simulations of Thick Section Welds in High Temperature and Pressure Applications

During the 2nd quarter of FY20, calibration of the creep model was made using experimental creep data on base metal at temperatures between 700-800 C. The model simulated primary and secondary creep behavior at these temperatures but tended to over estimate creep strain in the tertiary regime at 700 C while underestimating it at higher temperatures. Additional issues were also discovered and will be looked at in greater detail in the 3rd quarter of FY20.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Experimental Methods for the Performance Test of Environment-Assisted Cracking (EAC) in Nuclear Industry and Examples through NSUF

Environmentally assisted cracking (EAC) is a critical failure mode in nuclear reactor environments, where materials are exposed to high temperatures, radiation, and corrosive media. Specific EAC studies in nuclear environments include stress corrosion cracking in primary water chemistry, irradiation-assisted stress corrosion cracking (IASCC) under neutron exposure, and hydrogen induced cracking (HIC) in reactor pressure vessels. The experimental methodologies of EAC include slow strain rate testing (SSRT), constant load, and cyclic loading techniques, conducted in autoclaves designed to simulate the reactor’s operational environments. This paper highlights several experimental case studies, especially on IASCC, conducted within the Nuclear Science User Facilities (NSUF).

36 - MATERIALS SCIENCE↗
DOE OSTI2022

Understanding Uncertainty in Microstructure Evolution and Constitutive Properties in Additive Process Modeling

Coupled process–microstructure–property modeling, and understanding the sources of uncertainty and their propagation toward error in part property prediction, are key steps toward full utilization of additive manufacturing (AM) for predictable quality part development. The OpenFOAM model for process conditions, the ExaCA model for as-solidified grain structure, and the ExaConstit model for constitutive mechanical properties are used as part of the ExaAM modeling framework to examine a few of the various sources of uncertainty in the modeling workflow. In addition to “random” uncertainty (due to random number generation in the orientations and locations of grains present), the heterogeneous nucleation density N 0 and the mean substrate grain spacing S 0 are varied to examine their impact of grain area development as a function of build height in the simulated microstructure. While mean grain area after 1 mm of build is found to be sensitive to N 0 and S 0 , particularly at small N 0 and large S 0 (despite some convergence toward similar values), the resulting grain shapes and overall textures develop in a reasonably similar manner. As a result of these similar textures, ExaConstit simulation using ExaCA representative volume elements (RVEs) from various permutations of N 0 , S 0 , and location within the build resulted in similar yield stress, stress–strain curve shape, and stress triaxiality distributions. It is concluded that for this particular material and scan pattern, 15 layers is sufficient for ExaCA texture and ExaConstit predicted properties to become relatively independent of additional layer simulation, provided that reasonable estimates for N 0 and S 0 are used. However, additional layers of ExaCA will need to be run to obtain mean grain areas independent of build height and baseplate structure.

36 MATERIALS SCIENCE↗