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DOE OSTI2017

Stacking faults and mechanisms strain-induced transformations of hcp metals (Ti, Mg) during mechanical activation in liquid hydrocarbons

The evolution of the structure and substructure of metals Ti and Mg with hexagonal close-packed (hcp) lattice is studied during their mechanical activation in a planetary ball mill in liquid hydrocarbons (toluene, n-heptane) and with additions of carbon materials (graphite, fullerite, nanotubes) by X-ray diffraction, scanning electron microscopy, and chemical analysis. The temperature behavior and hydrogen-accumulating properties of mechanocomposites are studied. During mechanical activation of Ti and Mg, liquid hydrocarbons decay, metastable nanocrystalline titanium carbohydride Ti(C,H){sub x} and magnesium hydride β-MgH{sub 2} are formed, respectively. The Ti(C,H){sub x} and MgH{sub 2} formation mechanisms during mechanical activation are deformation ones and are associated with stacking faults accumulation, and the formation of face-centered cubic (fcc) packing of atoms. Metastable Ti(C,H)x decays at a temperature of 550°C, the partial reverse transformation fcc → hcp occurs. The crystalline defect accumulation (nanograin boundaries, stacking faults), hydrocarbon destruction, and mechanocomposite formation leads to the enhancement of subsequent magnesium hydrogenation in the Sieverts reactor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2008

Advanced Diagnostic and Prognostic Testbed (ADAPT) Testability Analysis Report

As system designs become more complex, determining the best locations to add sensors and test points for the purpose of testing and monitoring these designs becomes more difficult. Not only must the designer take into consideration all real and potential faults of the system, he or she must also find efficient ways of detecting and isolating those faults. Because sensors and cabling take up valuable space and weight on a system, and given constraints on bandwidth and power, it is even more difficult to add sensors into these complex designs after the design has been completed. As a result, a number of software tools have been developed to assist the system designer in proper placement of these sensors during the system design phase of a project. One of the key functions provided by many of these software programs is a testability analysis of the system essentially an evaluation of how observable the system behavior is using available tests. During the design phase, testability metrics can help guide the designer in improving the inherent testability of the design. This may include adding, removing, or modifying tests; breaking up feedback loops, or changing the system to reduce fault propagation. Given a set of test requirements, the analysis can also help to verify that the system will meet those requirements. Of course, a testability analysis requires that a software model of the physical system is available. For the analysis to be most effective in guiding system design, this model should ideally be constructed in parallel with these efforts. The purpose of this paper is to present the final testability results of the Advanced Diagnostic and Prognostic Testbed (ADAPT) after the system model was completed. The tool chosen to build the model and to perform the testability analysis with is the Testability Engineering and Maintenance System Designer (TEAMS-Designer). The TEAMS toolset is intended to be a solution to span all phases of the system, from design and development through health management and maintenance. TEAMS-Designer is the model-building and testability analysis software in that suite.

Ossenfort, John↗

DOE OSTI2025

How Inverter-Based Resources (IBRs) Affect Protection Relay Elements

Inverter-based resources (IBRs) exhibit fault responses that differ significantly from those of synchronous generators, which can challenge the reliable operation of many commonly used power system protection elements. The fault response of IBRs is primarily influenced by their control algorithms and configurations, but the impact of these controls on protection relays is not yet fully understood. This presentation provides a comprehensive study of how IBR modeling and controls affect transmission line protection. Key modeling and control aspects include the DC source, inverter model, power level control, current control, and current limiting. The study reveals that certain aspects - such as the type of DC source (battery, PV, or hybrid), inverter model (average vs. switching), and power level control methods (PQ dispatch vs. Vdc-Vac control for grid-following IBRs, and droop vs. VSM for grid-forming IBRs) - do not significantly affect relay response. However, faster control loops, such as current control and current limiting, do influence the relay behavior. Additionally, the study explores the effects of other factors, including momentary cessation, operating points, fast/slow current responses, and grid strength on relay performance. Finally, the study offers recommendations for both IBR and protection engineers to improve IBR fault response and enhance the reliability of protection systems.

14 SOLAR ENERGY↗

DOE OSTI2025

A Comprehensive Study of the Impact of Inverter-Based Resource (IBR) Modeling and Control on Protection Relay Elements

14 SOLAR ENERGY↗

NASA NTRS2004

Using Fuzzy Clustering for Real-time Space Flight Safety

To ensure space flight safety, it is necessary to monitor myriad sensor readings on the ground and in flight. Since a space shuttle has many sensors, monitoring data and drawing conclusions from information contained within the data in real time is challenging. The nature of the information can be critical to the success of the mission and safety of the crew and therefore, must be processed with minimal data-processing time. Data analysis algorithms could be used to synthesize sensor readings and compare data associated with normal operation with the data obtained that contain fault patterns to draw conclusions. Detecting abnormal operation during early stages in the transition from safe to unsafe operation requires a large amount of historical data that can be categorized into different classes (non-risk, risk). Even though the 40 years of shuttle flight program has accumulated volumes of historical data, these data don t comprehensively represent all possible fault patterns since fault patterns are usually unknown before the fault occurs. This paper presents a method that uses a similarity measure between fuzzy clusters to detect possible faults in real time. A clustering technique based on a fuzzy equivalence relation is used to characterize temporal data. Data collected during an initial time period are separated into clusters. These clusters are characterized by their centroids. Clusters formed during subsequent time periods are either merged with an existing cluster or added to the cluster list. The resulting list of cluster centroids, called a cluster group, characterizes the behavior of a particular set of temporal data. The degree to which new clusters formed in a subsequent time period are similar to the cluster group is characterized by a similarity measure, q. This method is applied to downlink data from Columbia flights. The results show that this technique can detect an unexpected fault that has not been present in the training data set.

Lee, Charles↗

NASA NTRS2005

Modeling and Diagnostic Software for Liquefying-Fuel Rockets

A report presents a study of five modeling and diagnostic computer programs considered for use in an integrated vehicle health management (IVHM) system during testing of liquefying-fuel hybrid rocket engines in the Hybrid Combustion Facility (HCF) at NASA Ames Research Center. Three of the programs -- TEAMS, L2, and RODON -- are model-based reasoning (or diagnostic) programs. The other two programs -- ICS and IMS -- do not attempt to isolate the causes of failures but can be used for detecting faults. In the study, qualitative models (in TEAMS and L2) and quantitative models (in RODON) having varying scope and completeness were created. Each of the models captured the structure and behavior of the HCF as a physical system. It was noted that in the cases of the qualitative models, the temporal aspects of the behavior of the HCF and the abstraction of sensor data are handled outside of the models, and it is necessary to develop additional code for this purpose. A need for additional code was also noted in the case of the quantitative model, though the amount of development effort needed was found to be less than that for the qualitative models.

Poll, Scott↗

DOE OSTI2025

Developing reliable machine learning interatomic potential for Fe–Cr–Ni austenitic alloys

Gaining atomistic understanding of mechanical behavior of heat-resistant structural materials such as Fe–Cr–Ni-based alloys requires an approach with an accuracy close to density functional theory (DFT) that considers the intrinsic properties of the bulk lattice and important defects such as stacking faults, grain boundaries, and surfaces. This work aims to develop reliable machine learning interatomic potential (MLIAP) at cross-scale for Fe–Cr–Ni ternary alloys with a focus on the face-centered-cubic (fcc) solid solution structure. Leveraging the advantages of moment tensor potentials, which typically necessitate a relatively small training dataset and enable rapid calculations using the large-scale atomic/molecular massively parallel simulator package, we ensure the stability and accuracy of the trained potentials. Important defects such as stacking faults, grain boundaries, and surfaces for wide-range compositions are investigated. Structural, thermal, elastic, and defect properties are determined from molecular dynamics simulations comprising several thousand atoms, generated via canonical Monte Carlo simulations guided by the trained potential. The trained potential allows efficient atomic simulations of structural, thermal, and mechanical properties of fcc Fe–Cr–Ni solid solution alloys as a function of composition and temperature. Therefore, the MLIAP approach represents a major advancement from DFT calculations that are limited to small simulation sizes and traditional molecular dynamics simulations using relatively low accuracy potentials. Furthermore, this work outlines a practical foundation for further investigating the structural evolution and mechanical behavior of austenitic stainless steel and nickel-based alloys in a wide array of applications in extreme environments.

Crystal structure↗

DOE OSTI2016

Large-scale atomistic simulations of helium-3 bubble growth in complex palladium alloys

Palladium is an attractive material for hydrogen and hydrogen-isotope storage applications due to its properties of large storage density and high diffusion of lattice hydrogen. When considering tritium storage, the material’s structural and mechanical integrity is threatened by both the embrittlement effect of hydrogen and the creation and evolution of additional crystal defects (e.g., dislocations, stacking faults) caused by the formation and growth of helium-3 bubbles. Using recently developed inter-atomic potentials for the palladium-silver-hydrogen system, we perform large-scale atomistic simulations to examine the defect-mediated mechanisms that govern helium bubble growth. Our simulations show the evolution of a distribution of material defects, and we compare the material behavior displayed with expectations from experiment and theory. We also present density functional theory calculations to characterize ideal tensile and shear strengths for these materials, which enable the understanding of how and why our developed potentials either meet or confound these expectations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Stacking Faults and Short-Range Magnetic Correlations in Single Crystal Y 5 Ru 2 O 12 : A Structure with Ru +4.5 One-Dimensional Chains

In this paper, the synthesis, structure, and physical properties of Y 5 Ru 2 O 12 , a new member of the Ln 5 B 2 O 12 class (Ln = lanthanide, B = Ru, Re, Mo) are reported. Single crystals of Y 5 Ru 2 O 12 are synthesized using a high-temperature, high-pressure (700 °C, 200 MPa) hydrothermal method. The structure features edge-sharing Ru—O—Ru 1D chains of distorted RuO6 octahedra. The YO n (n = 6 and 7) polyhedral groups bridge Ru—O—Ru chains across the unit cell by forming a complex 3D structure. The Ru—O—Ru chains contain alternating shorter and longer Ru—Ru distances along the chain. Single crystal neutron diffraction shows streak-like diffuse scattering along the H-direction, due to stacking faults. Temperature-dependent anisotropic magnetic measurements reveal a broad feature over a wide temperature range, with a maximum at ≈70 K indicating potential short-range ordering, with canted antiferromagnetic behavior below 30 K. The dominant magnetic interactions are antiferromagnetic with a large negative Weiss temperature θ ≈ –200 K. The compound has an effective magnetic moment that is anomalously large for this class of compounds (≈4 μ B Ru –1 ), and a phenomenological spin Hamiltonian describing the unusual anisotropic magnetization of Y 5 Ru 2 O 12 is proposed.

36 MATERIALS SCIENCE↗

DOE OSTI2018

The influence of Mo addition on the microstructure and its thermal stability for electrodeposited Ni films

Highlights: • The effect of Mo and saccharin additions on the stability of Ni layers was studied. • Both Mo and saccharin increased the defect density and reduced the grain size. • The higher Mo content resulted in a much better thermal stability. • At the same time, saccharin addition yielded a reduced stability of nanostructures. • The electrodeposited film had a better stability than the SPD-processed counterpart. - Abstract: An investigation was conducted to study the effect of molybdenum (Mo) alloying on the grain size and lattice defect structure in nanocrystalline nickel (Ni) films processed by electrodeposition. Moreover, the influence of saccharin addition to the electrolyte bath on the microstructure of Ni-Mo layers with low and high Mo contents was studied. It was found that the higher Mo content resulted in a larger dislocation density and twin fault probability as well as a smaller grain size. The addition of saccharin to the bath resulted in a further increase in the density of both dislocations and twin faults. It was also revealed that Mo alloying improved the thermal stability of the nanostructure in Ni films while saccharin addition yielded a reduction of stability. The reasons for these opposite behaviors were discussed in detail. In addition, the defect structure and its stability in Ni-Mo layers were compared with that for fine-grained bulk samples with the same composition but processed by severe plastic deformation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2017

Characterization of induced seismicity patterns derived from internal structure in event clusters

Microseismicity induced by CO 2 injection at Decatur, Illinois, occurs in distinct clusters and shows no obvious correlation with the proceeding pressure front. Here, we analyze some of these clusters in more depth by using a waveform cross-correlation approach. With this approach we can associate about 1400 events from two clusters, with moment magnitudes between 1.1 and -1.7, with specific formations of much smaller vertical dimensions (tens of meters) than the depth resolution of traveltime-based event locations. The differentiation of reservoir and basement events, and the definition of subclusters by waveform correlation, rather than by location, helps to better analyze the spatiotemporal evolution of the events within a cluster. In the Decatur case, this is characterized by event migration from the reservoir into the adjacent basement. The spatial variation of Brune stress drop and Gutenberg b value exhibits signs of a fluid-driven triggering mechanism at the cluster level, revealing a punctual hydraulic connection between reservoir and basement, most likely associated with basement faults cutting into the reservoir. The observed clustering of microseismicity can thus be explained by the lateral heterogeneity of permeability and crustal strength and is overall consistent with a pressure-induced triggering mechanism. Hence, proper long-term risk mitigation for large-scale fluid injection close to the basement requires prior mapping of small subseismic basement-connected faults.

58 GEOSCIENCES↗

DOE OSTI2016

Rate-weakening friction characterizes both slow sliding and catastrophic failure of landslides

Significance A predictive understanding of landslide behavior remains elusive, to the extent that once landslide motion is detected the factors that control whether motion will remain slow or accelerate to catastrophic failure remain uncertain. Here, we adapt standard fault mechanics treatments to present a single model that captures both slow and catastrophic landslide motion. We test model predictions using field, laboratory, and remote sensing observations. The failure mode depends on the material properties and the dimensions of the landslide slip surface relative to a critical size. If the slip surface exceeds this size and has rate-weakening frictional properties then catastrophic failure must occur. However, landslides composed of rate-weakening material are characterized by slow sliding when the critical size exceeds landslide dimensions.

58 GEOSCIENCES↗

DOE OSTI2021

Characterization of radiation damage in 3D printed SiC

The SiC fuel matrix for advanced gas-cooled high temperature reactors as part of the Transformational Challenge Reactor program serves as the fuel particle container structure, a barrier to fission gas release, and a heat transfer medium. Its performance is particularly important because the fuel matrix must demonstrate good structural stability and thermal behaviors. An additive manufacturing methodology combining a binder jet 3D printing process with chemical vapor infiltration (CVI) for the production of SiC was recently developed. In this study, post irradiation examination by transmission electron microscopy shows that defect accumulation within the printed particles is very similar to other forms of high-purity SiC. However, damage accumulation was not directly observed in the CVI matrix because black spot damage and dislocation loops are difficult to image within the nanoscale highly faulted CVI matrix and because interstitial defects may rapidly annihilate at the stacking faults. Therefore, electron energy loss spectroscopy (EELS) analysis was used to analyze defect swelling in both the printed particles and the CVI matrix. The EELS analysis helped reveal that the radiation-induced swelling in the CVI matrix is similar to that of the printed SiC particles. This work shows that 3D printed SiC has behavior that is comparable to SiC processed by other means and that 3D printing could serve as a suitable processing technique for high-purity SiC for nuclear applications.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Numerical Simulations of Geologic Storage Reservoir Management to Support Risk Mitigation Evaluation

This report provides a detailed description of a set of numerical simulations that represent reservoir behavior over time in response to different operational decision scenarios for detection of potential leakage and reduction or avoidance of leakage impact at a hypothetical geological carbon storage (GCS) site. These simulations serve as the basis for a series of GCS leakage risk forecasts that are to be developed using the National Risk Assessment Partnership’s Open-Source Integrated Assessment Model (NRAP-Open-IAM), and a demonstration of a simple decision support workflow for evaluation of mitigation strategies based on results of those system model forecasts. This risk assessment and decision support study is forthcoming. Four injection scenarios were considered: a constant rate carbon dioxide (CO 2 ) injection case (base case), a case with CO 2 injection rate adjustment, a case with early termination of injection operations, and a case with brine extraction. CO 2 injection operations were controlled to ensure that the pressure transient remains below the defined manageable reservoir fracture pressure, with consideration shown to hypothetical locations within the modeled spatial domain where the overburden was weaker and lower transient pressure increases were allowable. Additionally, a brine extraction alternative was considered as a reservoir management and risk mitigation option to reduce reservoir pressure, steer the plume away from any hypothetical geohazard such as fault as needed, and enhance storage capacity. Such operational actions contribute to risk management overtime. This study explores the potential utility of reservoir management for risk reduction at GCS sites. This study shows that the injection design may modify the time to CO 2 breakthrough at a legacy well; in particular, these results show that brine extraction can add value for mitigating risk both by delaying leakage and reducing pressure build-up. For the scenario considered, both pressure plots and pressure distributions demonstrate that pressure build-up was decreased by 3% with brine extraction. Additionally, extraction of brine afforded enhancement of CO 2 storage capacity by 5% compared to the base case. These findings suggest that brine extraction has substantial potential to steer the risk-related reservoir effects away from known geohazards (e.g., faults and legacy wells) by conducting pressure transient effects and CO 2 plume movement toward the production well. Injection rate adjustment scenarios considered in this study show potential value for managing both reservoir pressure transients and CO 2 plume behavior. Operational actions for reducing injection and/or early termination of injection (as compared to the base case), however, require careful design; tailoring both the extent and timing of injection rate adjustment over the injection and post-injection operational period must be thoroughly planned to balance maximizing storage and minimizing subsurface environmental risk. The study also gives preliminary consideration to the effectiveness that monitoring strategy may play in providing useful information to inform reservoir management decisions for risk reduction. Two types of monitoring were considered: 1) pressure build-up or pressure transient; and 2) potential leakage detection from a CO 2 mass or plume. Four hypothetical legacy wells, two plugged and two abandoned, were placed in the model domain. Monitoring along these wells was measured over time in individual stacked reservoir formations and shale formations to support risk mitigation decisions, especially operational decisions that assisted in risk reduction. These simulations will serve as the basis for a series of GCS leakage risk forecasts that are to be developed using NRAP’s Open-IAM, and demonstration of a simple decision support workflow for comparative assessment of mitigation alternatives based on results of those system model forecasts. This risk assessment and decision support study is forthcoming.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Shock-induced phase transitions and stacking fault formation in additively manufactured eutectic high-entropy alloy Ni 40 Co 20 Fe 10 Cr 10 Al 18 W 2

Ni 40 Co 20 Fe 10 Cr 10 Al 18 W 2 additively manufactured using laser powder bed fusion (LPBF) is among the toughest as-built alloys reported and is a promising candidate for use in extreme environments. However, its behavior under multi-megabar pressure regimes remains unexplored. We used femtosecond in situ X-ray diffraction to investigate the shock response of LPBF Ni40Co20Fe10Cr10Al18W2 under laser-driven shock compression and release. Our results reveal that the initial dual-phase face-centered + body-centered structure transforms to a single face-centered phase over a wide pressure range of 84±10 to 277±55 GPa, followed by a transition to a single body-centered phase at 431±48 GPa. We establish the Hugoniot equation-of-state of LPBF Ni 40 Co 20 Fe 10 Cr 10 Al 18 W 2 and compare it to the benchmark alloy AlCoCrFeNi 2.1 , demonstrating the effects of W-doping and increased Al content. High stacking fault probabilities, close to those measured in Au and Ag, are observed upon compression. A portion of the stacking faults are annihilated upon release to ambient pressure.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Impact of Geomagnetic Induced Current Neutral Blocking Devices on Distance Relays in Sub-transmission Networks with IBR

Geomagnetically induced currents (GICs) can flow through transmission lines during geomagnetic disturbances, such as solar flares or coronal mass ejections. These currents can cause problems like transformer saturation and equipment damage. The most common method of mitigating GICs involves installing GIC neutral blocking devices (NBDs) in transformer neutrals. However, the wide application of capacitive GIC blocking devices may have unintended adverse effects on other devices, such as distance protection relays. As the number of inverter-based resources being connected to the transmission and sub-transmission systems increases, the likelihood of a sub-transmission line protected by a distance relay connected to a transformer with NBDs is increasing. Therefore, distance relays fed by IBRs and transmission lines with GIC-NBDs must be studied. This paper studies the effect of GIC-NBDs on a 69kV sub-transmission line of various lengths fed by a 25 MVA IBR and synchronous source. This work focused on the behavior of the GIC-NBDs using the measured apparent phase-to-ground and phase-to-phase impedance calculated by the relay and the source impedance ratio (SIR) during various electrical faults.

Patel, Trupal R [Sandia National Laboratories (SNL↗

NASA NTRS2005

Discrete element simulations of gravitational volcanic deformation: Deformation structures and geometries - 1

We have carried out two-dimensional particle dynamics simulations of granular piles subject to frictional Coulomb failure criteria to gain a first-order understanding of different modes of gravitational deformation within volcanoes. Under uniform basal and internal strength conditions, granular piles grow self-similarly, developing distinctive stratigraphies, morphologies, and structures. Piles constructed upon cohesive substrates exhibit particle avalanching, forming outward dipping strata and angle of repose slopes. Systematic decreases in basal strength lead to progressively deeper and steeper internal detachment faults and slip along a basal decollement; landslide forms grade from shallow slumps to deep-seated landslide and, finally, to axial subsidence and outward flank displacements, or volcanic spreading. Surface slopes decrease and develop concave up morphologies with decreasing decollement strength; depositional layers tilt progressively inward. Spatial variations in basal strength cause lateral transitions in pile structure, stratigraphy, and morphology. This approximation of volcanoes as Coulomb granular piles reproduces the richness of deformational structures and surface morphologies in many volcanic settings. The gentle slopes of Hawaiian volcanoes and Olympus Mons on Mars suggest weak basal decollements that enable volcanic spreading. High-angle normal faults, favored above weak decollements, are interpreted in both settings and may explain catastrophic sector collapse in Hawaii and broad aureole deposits surrounding Olympus Mons. In contrast, steeper slopes and shallow detachment faults predominate in the Canary Islands, thought to lack a weak decollement, favoring smaller, more frequent slope failures than predicted for Hawaii. The numerical results provide a useful predictive tool for interpreting dynamic behavior and associated geologic hazards of active volcanoes.

Morgan, Julia K.↗

DOE OSTI2018

DRAGON: breaking GPU memory capacity limits with direct NVM access

Heterogeneous computing with accelerators is growing in importance in high performance computing (HPC). Recently, application datasets have expanded beyond the memory capacity of these accelerators, and often beyond the capacity of their hosts. Meanwhile, nonvolatile memory (NVM) storage has emerged as a pervasive component in HPC systems because NVM provides massive amounts of memory capacity at affordable cost. Currently, for accelerator applications to use NVM, they must manually orchestrate data movement across multiple memories and this approach only performs well for applications with simple access behaviors. To address this issue, we developed DRAGON, a solution that enables all classes of GP-GPU applications to transparently compute on terabyte datasets residing in NVM. DRAGON leverages the page-faulting mechanism on the recent NVIDIA GPUs by extending capabilities of CUDA Unified Memory (UM). Our experimental results show that DRAGON transparently expands memory capacity and obtain additional speedups via automated I/O and data transfer overlapping.

Markthub, Pak↗