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DOE OSTI2023

Exploring pressure-dependent inelastic deformation and failure in bonded granular composites: An energetic materials perspective

In polymer-filled granular composites, damage may develop in mechanical loading prior to material failure. Damage mechanisms such as microcracking or plastic deformation in the binder phase can substantially alter the material’s mesostructure. For energetic materials, such as solid propellants and plastic bonded explosives, these mesostructural changes can have far reaching effects including degraded mechanical properties, potentially increased sensitivity to further insults, and changes in expected performance. Unfortunately, predicting damage is nontrivial due to the complex nature of these composites and the entangled interactions between inelastic mechanisms. In this work, we assess the current literature of experimental knowledge, focusing on the pressure-dependent shear response, and propose a simple simulation framework of bonded particles to study four limiting-case material formulations at both meso- and macro-scales. Further, to construct the four cases, we systematically vary the relative interfacial strength between the polymer binder and granular filler phase and also vary the polymer’s glass transition temperature relative to operating temperature which determines how much the binder can plastically deform. These simulations identify key trends in global mechanical response, such as the emergence of strain hardening or softening regimes with increasing pressure which qualitatively resemble experimental results. By quantifying the activation of different inelastic mechanisms, such as bonds breaking and plastically straining, we identify when each mechanism becomes relevant and provide insight into potential origins for changes in mechanical responses. The locations of broken bonds are also used to define larger, mesoscopic cracks to test various metrics of damage. We primarily focus on triaxial compression, but also test the opposite case of triaxial extension to highlight the impact of Lode angle on mechanical behavior.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Online Monitoring of Medium Voltage Cable Systems with Spread Spectrum Time Domain and Frequency Domain Reflectometry

In-service failures of wave energy convertor (WEC) cable systems can have a significant cost and power availability impact. Close parallel research 2019 data showed > 1B£ and 9 Terra-Watt-Hours associated with global off-shore wind (OSW) cable failures (Strang-Moran 2020). OSW is a closely related technology but currently is significantly cheaper than WEC technology. For wave energy to compete, the problem of reliable cable transmission must be mitigated. This project develops isolation technology to allow online high frequency reflectometry testing of medium voltage cables (1 to 10 kV and higher) without arcing or damage to the test instrument. Online spread spectrum time domain reflectometry (SSTDR) testing has been established for low voltage cable systems in the aircraft and rail industry and the ability to detect and locate cable flaws of interest is well understood. Extending reflectometry testing to medium voltage systems could enable detection of cable damage before failures occur thereby allowing repair and replacement of damaged cable segments to be scheduled and managed. The seedling project succeeded to pass and receive high frequency SSTDR signals onto a cable up to 1 kV using a parallel trace isolation circuit board that can be connected onto the test cable. The approach used a novel circuit design for which an invention disclosure has been filed. A proposed sapling project would extend the technology toward the higher operating voltages used by WEC systems, thereby enabling online SSTDR cable monitoring. The goal of the seedling project was to extend the capability of the ARENA cable/motor test bed to address medium voltages and to develop a high pass filter isolation architecture to protect the reflectometry instrument from the low frequency (DC – 60 Hz) line voltage while allowing the high frequency diagnostic signal to pass to and from the test instrument to the live line. Initial efforts focused on passive LCR filter circuits to reduce 60 Hz levels below 10 volts from a 10 kV line while allowing the MHz high frequency chirps to pass onto the cables and for mV signals to be detected. We discovered that the parasitic loss behavior of real high voltage components precluded this approach from working. An alternate approach was adapted for the electric field to couple between two parallel traces on a printed circuit board much like a radio-frequency coupler. The challenge here was and is to have the parallel traces close enough to each other to effectively pass the high frequency chirp onto the live line and receive any reflected signal from any encountered impedance change along the cable. This reflected signal will be in the mV range. The traces however must be far enough apart to not allow arcing on the board. A design with 3 mm spacing was determined to allow the high frequency signal to pass onto the live line and receive the mV signal back into the instrument while reducing the 60 Hz voltage amplitude by >80 dB (more than a factor of 10,000) without allowing arcing from across the parallel traces. This was confirmed by simulation and test.

16 TIDAL AND WAVE POWER↗

DOE OSTI2023

Wind Fields in Category 1–3 Tropical Cyclones Are Not Fully Represented in Wind Turbine Design Standards

Abstract Offshore wind energy deployment in the U.S. is expected to increase in the years to come, with proposed wind farm sites located in regions with high risk for tropical cyclones. Yet, the wind turbine design criteria outlined by the International Electrotechnical Commission for extreme events may not account for wind field characteristics unique to tropical cyclones. To evaluate if current design standards capture the extreme conditions of these storms, we perform idealized large‐eddy simulations of three tropical cyclones (one Category 1, one Category 2, and one Category 3 storms) using the Weather Research and Forecasting model. Wind conditions near the eyewall of Cat‐1, Cat‐2, and Cat‐3 storms can exceed current design standards for offshore wind turbines. Winds at 90 m can be faster than outlined in the design criteria for Class I and Class T turbines for 50‐year recurrence periods. Wind speed shear across the turbine rotor layer is also larger than assumed in design specifications. Moreover, vertical variations in wind direction across the turbine rotor layer are large for tropical cyclones of all intensity levels, suggesting design standards should include veer, which can amplify loads in wind turbines. The existence of hurricane wind field characteristics that are not represented in design standards does not imply that damage or failure will certainly occur. Engineering safety factors incorporated in the design of the turbine's blades and structural components may prevent damage from occurring.

17 WIND ENERGY↗

DOE OSTI2024

Arbitrary Order Virtual Element Methods for High‐Order Phase‐Field Modeling of Dynamic Fracture

ABSTRACT Accurate modeling of fracture nucleation and propagation in brittle and ductile materials subjected to dynamic loading is important in predicting material damage and failure under extreme conditions. Phase‐field fracture models have garnered a lot of attention in recent years due to their success in representing damage and fracture processes in a wide class of materials and under a variety of loading conditions. Second‐order phase‐field fracture models are by far the most popular among researchers (and increasingly, among practitioners), but fourth‐order models have started to gain broader acceptance since their more recent introduction. The exact solution corresponding to these high‐order phase‐field fracture models has higher regularity. Thus, numerical solutions of the model equations can achieve improved accuracy and higher spatial convergence rates. In this work, we develop a virtual element framework for the high‐order phase‐field model of dynamic fracture. The virtual element method (VEM) can be regarded as a generalization of the classical finite element method. In addition to many other desirable characteristics, the VEM allows computing on polytopal meshes. Here, we use ‐conforming virtual elements and the generalized‐ time integration method for the momentum balance equation, and adopt ‐conforming virtual elements for the high‐order phase‐field equation. We verify our virtual element framework using classical quasi‐static benchmark problems and demonstrate its capabilities with the aid of numerical simulations of dynamic fracture in brittle materials.

42 ENGINEERING↗

DOE OSTI2021

Effect of local structure and stoichiometry on the dynamic behavior of bi-metal interfaces

Molecular dynamics (MD) simulations are performed to investigate the failure behavior of Al/Al, Al/Fe, and Al/AlFe bi-layers under high strain-rate shock loading. Additional simulations are performed to invesigate solely the tensile response of these systems and to isolate the effects of loading history on damage and failure. Specifically, the compression stage of the shock is excluded from the tensile simulations. This study shows that local structure variation, including the introduction of serrations, plays different roles in controlling damage nucleation depending on the specific loading condition. Under shock loading, the stress for void nucleation and the resulting void distribution is insensitive to an interface structure, whereas under pure tensile loading, the opposite is true, even though the strain rate is comparable. The above difference can be explained based on the corresponding change in the total deformation prior to damage nucleation under shock loading, which is missing from the pure tensile loading. Therefore, it is concluded that whether local interface structure matters under high strain-rate loading depends on the specific loading history and the stress state: the local structure variation matters only when it alters the deformation behavior, and subsequently, damage nucleation and evolution.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Deformation and fracture behavior of a laser powder bed fusion processed stainless steel: In situ synchrotron x-ray computed microtomography study

Tensile plastic deformation and fracture behavior of a laser powder bed fusion processed 316L stainless steel alloy was investigated in situ using high-resolution synchrotron x-ray computed microtomography (sXCT). Three different cases were studied: (1) specimen A1, near full-density with initial porosity of 0.04%, (2) specimen B1, initial lack-of-fusion (LOF) porosity of about 3% with the major axis of defects aligned nearly perpendicular to the tensile loading direction (LD), and (3) specimen B, similar to B1 but with the major axis of LOF defects aligned nearly parallel to LD. The effects of type, density, and orientation of defects in as-printed samples on plastic deformation and failure modes were studied by analyzing sXCT image sequences and quantitative defect properties. Specifically, the evolutions of porosity, size, aspect ratio, and angle of gas pores and LOF defects were characterized as a function of applied strain. Moreover, interactions between as-printed defects and deformation-induced crack propagation were investigated. The tensile behavior of specimen A1 was comparable to that of a commercial wrought plate. Furthermore, the quantitative in-situ sXCT results showed a void-growth phenomenon in A1 but without noticeable coalescence, resulting in a ductile cup-cone failure. Specimen B1 showed damage-driven brittle failure with limited plasticity due to early and rapid propagation of open voids. On the other hand, specimen B, with a similar amount of LOF defects as B1, showed deceivingly strong and ductile tensile behavior similar to A1 without any major crack propagations due to the favorable orientation relationship between LOF defects and the LD.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Testing Recommendations for Thermal Failure Analysis

Minimizing ranges of uncertainty in failure QOIs is vital for making informed engineering decisions. To improve our decision-making ability, it is necessary to have a QOI representation that captures more complex failure modes. Capturing the physics of complex time-dependent temperature failure in explicit detail can be computationally and experimentally expensive. To avoid this blooming of complication and costs, an empirical QOI component-level failure/damage model may be sufficient to help identify component-level failure. In this context, failure and damage are abstractions of more complicated processes that lead to the cessation of normal operating behavior, not a representation of mechanical damage, such as void formation. Such a model requires minimal increases in computational cost and experimental burden. The proposed QOI serves as an indicator that something has likely failed, similar to the previous critical failure temperatures or pressures. This QOI will not replace any existing failure QOIs. It will be calculated alongside them, allowing for preservation of legacy style QOI measurements with new context from the new QOI.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Failure analysis of field-failed bypass diodes

Defective bypass diodes are often found as the largest factor leading to power loss in solar modules. Here, we report on failure mechanisms by investigating shunted bypass diodes from a rooftop installation, using a combination of multiple characterizations including current–voltage analysis, thermal-runaway testing, X-ray computed tomography, lock-in thermography, focused ion-beam cross-section imaging, chemical decapsulation, optical microscopy, and scanning electron microscopy with energy-dispersive X-ray spectroscopy. Differing from static discharge typically associated with lightning strikes on modules, we found diode failure by the mechanism of thermal damage under continuous, long-term overstress in forward bias. Our conclusion is based on evidence of energy dissipated—the small to medium extent of melt-through on the Schottky diode face. The diode failure shows distortions or roughening of the Schottky diode metal-semiconductor interface with the die attach, and some failures are accompanied by die-attach solder melting. We propose that nonuniform irradiance on the modules caused diode shunting due to extended periods of heat dissipation in the modules, because modules in this string were placed in two different orientations. In contrast, a second parallel module string of the same module type on the same rooftop with a unique plane of array did not show any diode failures. The thermal damage failure of melt-through was caused by the long-term current generated by overstressing of diodes that may have had crystalline and impurity defects.

14 SOLAR ENERGY↗

DOE OSTI2024

ASME – Grappling with the Concept of Component Failure

ASME concepts of component failure. Definition for failure, functionality, damage tolerance, including Magnox reactors and AGRs. How ASME is addressing damage tolerance, and Section III division 5 Design, Classification, Reliability Target for SRC-1 components, Basic analysis approach, simple assessment, and full assessments, Reference to reliability and integrity management and strategy for graphite components.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Dynamic properties of 316l stainless steel repaired using electron beam additive manufacturing

Additive manufacturing has the potential to be used for repair of high-value parts, but the strength and integrity of such repaired parts, especially under dynamic loading, in still unknown. This work presents the results of high strain-rate dynamic testing of additively repaired stainless steel samples. The 316L samples were intentionally damaged and subsequently repaired with 308L stainless steel wire using electron beam additive manufacturing. The repaired samples were subjected to gas-gun impact testing to induce incipient damage and determine the role played by the repaired region in dictating damage and failure. The results show the following: 1) the equation of state of the repaired region is comparable to the original material as shown by the unchanged spall plane location, 2) the deformation behavior is similar to the original material as shown by the similar Hugoniot Elastic limit, 3) the spall strength of the repaired region is slightly higher than the original material due to varying grain size, and 4) the damage morphology in the repaired region is different and involves a high rate of void coalescence. In conclusion, despite these minor differences in the spall strength and the damage morphology, the overall dynamic response of the original material and repaired samples is similar suggesting that AM is a promising approach for repairing high-value components.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Degradation and Failure Phenomena of Advanced Reactor Fuel Concepts: Sodium-Cooled Fast Reactor Metallic Fuel

The U.S. Nuclear Regulatory Commission (NRC) is anticipating licensing applications and commercial use of new fuel types in advanced nuclear power reactors that would be designed and built in the United States. Pacific Northwest National Laboratory (PNNL) is providing technical assistance to the NRC related to the newly proposed nuclear fuel and cladding designs that would be deployed in these reactors. This report focuses specifically on the metallic fuel that is being considered for sodium-cooled fast reactors and specifically on mechanisms that would cause damage or failure to the fuel under reactor operating conditions and design basis accident conditions. There is historic experience with both metallic and oxide fuels in experimental sodium-cooled fast reactors, but this report will focus solely on metallic fuel. Currently two U.S.-based reactor designers are engaged with the NRC in the application or pre-application review and considering a sodium-cooled fast reactor. TerraPower is engaged with NRC in pre-application review of its Natrium reactor. The current design for this fuel uses a sodium-bonded uranium-10wt% zirconium (U10Zr) fuel clad in HT9 stainless steel. ARC Clean Technology is engaged with NRC in pre-application review of its ARC-100 reactor. The current design for this fuel uses a sodium-bonded uranium-10wt% zirconium (U10Zr) fuel with steel cladding. This report will focus on this fuel system specifically, with broader information given regarding other metallic fuel systems with other stainless steel alloy claddings. To support the NRC’s readiness efforts, this report will identify and discuss degradation and failure modes of metallic fuel concepts for sodium-cooled fast reactors, including fuel performance characteristics that may not be addressed within existing regulatory documents.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Effects of as-received defects on ceramic matrix composites properties using high-fidelity microstructures with periodic boundary conditions

The presence of microstructural defects in as-received specimens of ceramic matrix composites (CMCs) significantly influences their constitutive response and damage, highlighting the importance of characterization and quantification of these defects for accurate assessment of damage and failure in the service environment. In a recent effort, the authors developed an algorithm to generate stochastic representative volume elements (SRVEs) of Carbon fiber Silicon-Carbide-Nitride matrix (C/SiNC) CMCs based on extensive multiscale material and defect characterization data. This paper implements this algorithm within a commercial finite element solver with periodic boundary conditions (PBCs) for high-fidelity micromechanics analysis and investigation of macroscopic material behavior of C/SiNC composites. Different loading directions are used to predict the global mechanical properties, and the results are in excellent agreement with theoretical (rule of mixture) predictions. Subsequently, the effects of as-received defects on the global and local responses are investigated. The results show that intratow porosity has pronounced degradation effects on the global elastic properties and results in complex stress localization patterns, which can be attributed to potential damage initiation sites.

Khafagy, Khaled H.↗

DOE OSTI2024

Limitations of Hydrogen Detection After 150 Years of Research on Hydrogen Embrittlement

Hydrogen's significance in contemporary society lies in its remarkable energy density, yet its integration into the worldwide energy grid presents a substantial challenge. Exposing materials to hydrogen environments leads to degradation of mechanical properties, damage, and failure. While the current approach for assessing hydrogen's impact on materials involves mainly multiscale modeling and mechanical testing, there exists a significant deficiency in detecting the intricate interactions between hydrogen and materials at the nanoatomic scales and under in situ conditions. This perspective review highlights the experimental endeavors aimed at bridging this gap, pointing toward the imminent need for new experimental techniques that can detect and map hydrogen in materials’ microstructures and their site‐specific dependencies.

Tunes, Matheus A.↗

DOE OSTI2021

Evaluating the grain-scale deformation behavior of a single-phase FCC high entropy alloy using synchrotron high energy diffraction microscopy

We report although the deformation behavior of high-entropy alloys (HEAs) has been extensively studied at the macroscale, many important properties have yet to be explored for these alloys at the microscale, thus hampering accurate prediction of damage and failure processes. Synchrotron high-energy diffraction microscopy (HEDM) and fast-Fourier transform-based crystal plasticity modeling was conducted to investigate the three-dimensional (3D) grain-resolved micromechanical response for approximately 1,900 constituent grains within a single-phase FCC HEA up to 1% applied strain. The evolution of grain-resolved elastic strains, lattice reorientations, and maximum resolved shear stresses (mRSS) were evaluated to quantify elastic, yield, and fully plastic behavior. Overall, the initial critical resolved shear stress (CRSS), determined via in situ HEDM and companion modeling, was found to be > 20% higher than estimated using the classical polycrystalline Taylor factor (M = 3.06). However, a descriptive parameter based on the average grain-resolved Taylor factor ($\overline{M}$) was found to show excellent agreement with plastic yielding behavior observed within HEDM datasets. Noticeable deviations in HEDM lattice reorientations compared to both EVP-FFT simulations and classical predictions for FCC polycrystals were discovered, highlighting the complexity in correlating local lattice reorientations, Taylor, and Schmid factors with plastic response for this material at the grain-scale. Therefore, it is anticipated that the overall trends and parameter identification of 3D grain-resolved properties in this study can serve as an important foundation for continued mesoscale investigation on both well-established and newly developed Cantor-like HEAs.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Embedded smoothed particle hydrodynamics

In this paper, a hybrid method for embedding a meshfree smoothed particle hydrodynamics into mesh-based ALE hydro schemes is presented. The method relies on the embedded mesh framework presented in Puso et al. (2015, 2012) and utilizes SPH (Owen, 2010) in the solid foreground; when an appropriate damage or failure model is used with SPH, it becomes a natural way to model material fracture and cracking in high-explosive driven experiments. Overall, we provide various examples which validate the coupling between SPH and the embedded mesh method.

42 ENGINEERING↗

DOE OSTI2023

A statistical mechanics framework for polymer chain scission, based on the concepts of distorted bond potential and asymptotic matching

To design increasingly tough, resilient, and fatigue-resistant elastomers and hydrogels, the relationship between controllable network parameters at the molecular level (bond type, non-uniform chain length, entanglement density, etc.) to macroscopic quantities that govern damage and failure must be established. Many of the most successful constitutive models for elastomers have been rooted in statistical mechanical treatments of polymer chains. Typically, such constitutive models have used variants of the freely jointed chain model with rigid links. However, since the free energy state of a polymer chain is dominated by enthalpic bond distortion effects as the chain approaches its rupture point, bond extensibility ought to be accounted for if the model is intended to capture chain rupture. To that end, a new bond potential is supplemented to the freely jointed chain model (as derived in the u FJC framework of Buche and Silberstein (2021) and Buche et al. (2022)), which we have extended to yield a tractable, closed-form model of single chain behavior that should be amenable to continuum-level constitutive model development. Inspired by the asymptotically matched u FJC model response in both the low/intermediate chain force and high chain force regimes, a simple, quasi-polynomial bond potential energy function is derived. This bond potential exhibits harmonic behavior near the equilibrium state and anharmonic behavior for large bond stretches tending to a characteristic energy plateau (akin to the Lennard-Jones and Morse bond potentials). Using this bond potential, approximate yet highly-accurate analytical functions for bond stretch and chain force dependent upon chain stretch are established. Then, using this polymer chain model, a stochastic thermal fluctuation-driven chain rupture framework is developed. This framework is based upon a force-modified tilted bond potential that accounts for distortional bond potential energy, allowing for the derivation and subsequent calculation of the dissipated chain scission energy. Here, the cases of rate-dependent and rate-independent scission are accounted for throughout the rupture framework. The impact of Kuhn segment number on chain rupture behavior is also investigated. The model is fit to single chain mechanical response data collected from atomic force microscopy tensile tests for validation and to glean deeper insight into the molecular physics taking place. Due to their analytical nature, this polymer chain model and the associated rupture framework can in the future be implemented in finite element models accounting for fracture and fatigue in polydisperse elastomer networks.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Six Machine-Learning Methods for Predicting Hospital-Stay Duration for Patients with Sepsis: A Comparative Study

Sepsis is a life-threatening medical condition that, if not treated promptly, can result in tissue damage, organ failure, and death. According to the Centers for Disease Control, about 270,000 individuals die of sepsis in the US each year. Further, sepsis expenditures accounted for 13% of total US hospital costs in 2013, totaling more than $24 billion. Our project objectives were to determine if Machine Learning algorithms could reliably predict hospital stay duration for patients with sepsis. The data set we used has been de-identified and is freely available through the BupaR package. The data includes 1050 cases, 15214 events, and 16 types of actions related to sepsis patient care. First, we used process mining to determine how long each patient was in the hospital. Using BupaR’s functions, we created several process model graphs. These process models depict the movement of patients at a hospital and provide duration data for each patent case. Second, we identified outlier data and created two dataset versions: one with and one without outliers. We then applied the following analysis methods: Linear Regression, Random Forest, K-Nearest Neighbors, Neural Networks, XGBoost, and lightGBM. We compared the model validations for the six machine learning models using the same data-splitting method. We found that the XGBoost model had the best prediction accuracy of 73.9 percent for cases with outliers, and 79 percent for cases without outliers. We also found that the lightGBM model had the lowest mean absolute error between prediction and actual duration in days with 3.66 days for the case with outliers, and 2.4 days for the case without outliers. These two models outperformed the other four models. This work will be enhanced in the future by exploring new prediction algorithms and comparing them with the results of this study.

Chen, Lingtao↗

DOE OSTI2022

Energetic Materials

Energetic materials comprise explosives, pyrotechnics, and propellants. The science of energetic materials is dedicated to developing a means to predict performance and safety characteristics with high fidelity. This is a particular challenge and is predicated on materials science and engineering, physics, chemistry, and dynamic response in extreme conditions. Fundamental elements of these complicated composite materials remain grand challenges—from the design of high-energy metastable molecules, to the engineering of composite formulations, to the processing parameters that link to safety and performance characteristics in as-yet undetermined ways. Key elements include crystalline mechanics, grain dynamics, multiphase interfaces, thermal and mechanical damage, and failure—all linked to multistep and high-rate chemistry and shock physics. A future revolution in our understanding and predictive capability for energetic materials behavior and responses is dependent upon sustained focus and advances in materials research and development.

36 MATERIALS SCIENCE↗