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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Mesoscale modeling of restructuring in high burnup UO 2 fuel

Here, this work aims to simulate the restructuring behavior observed in different regions of high burnup fuel, providing a first-of-its-kind restructuring model for the dark zone and rim region of high-burnup UO 2 fuel. We employed a grand-potential-based phase-field model to concurrently evaluate subgrain formation and the growth of fission gas bubbles within the fuel. An energy-based subgrain formation criterion was introduced to simulate the restructuring process. The effects of different initial conditions and different modeling parameters were systematically studied to capture how each of these parameters influences the characteristics of the restructured fuel. Subgrain formation was observed to begin around existing fission gas bubbles and proceed toward triple junctions, grain boundaries, and grain interiors. Restructuring was demonstrated to be influenced by a combination of initial dislocation densities, burnup rate, subgrain formation rate, and temperature. Under a given subgrain formation rate, the rate of restructuring increases with rising fuel temperature. A restructuring bias was observed within the microstructure, due to the variation in defect accumulation when comparing different grains. Microstructures corresponding to the dark zone and rim region can be obtained by parameterizing the model with the appropriate defect production rate, as determined based on the burnup rate and temperature. Furthermore, bubble size and distribution do not significantly affect the rate of restructuring. The predicted microstructures are consistent with experimental observations of the restructured regions. Finally, we present a correlation demonstrating the evolution of the restructuring volume fraction as a function of local burnup.

UO2↗
DOE OSTI2024

Effect of Co on twin formation and magnetic properties of Sm(Fe,Ti,V) 12 alloys

Transferring the excellent intrinsic magnetic properties of SmFe 12 -based compounds to their extrinsic properties remains the main challenge in the development of high-performance SmFe12-based permanent magnets. Twin formation is one of the reasons for the inability to achieve high coercivity and remanence. Here we have shown that the addition of Co in Sm(Fe 1-x Co x ) 10–11 M 1–2 alloys, where M=Ti and V, leads to an increase in twin density. Microstructural characterizations revealed that the atomic arrangement in the twin boundary changes depending on the stabilizing element, which directly influences the local intrinsic magnetic properties. Theoretical investigations showed that the critical grain size at which twin formation can be hindered by grain size reduction decreases when the stabilizer changes from V to Ti. Furthermore, this study shows that the alloy composition influences not only the intrinsic magnetic properties but also the twin formation energy and its grain size dependence, crucial for the design of SmFe12-based permanent magnets.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Process-oriented stochastic perturbations applied to the parametrization of turbulence and shallow convection for ensemble prediction

Weather forecasting nowadays often requires some estimation of uncertainties associated with the output of meteorological models, in order to better inform decision making, especially in the context of intense weather events. Ensemble prediction systems provide such information through sets of possible scenarios which are designed to represent various uncertainty sources, including model uncertainties. A wide variety of methods have been proposed to estimate model uncertainties, among which perturbation methods targeting uncertain processes are a promising research field. Here, we focus on the representation of small-scale variability by process-oriented perturbation schemes applied to two key physical processes, namely turbulence and shallow convection. The perturbations are applied to a single-column version of the convection-permitting AROME model, in three idealized boundary-layer cases. Large-eddy simulations (LESs) of the same cases serve as a reference for the subgrid variability that has to be represented, and the results are also compared to those given by the Stochastically Perturbed Parametrization Tendencies (SPPT) method, which is a method commonly used by weather forecast centres to represent model uncertainty. The spread produced by our process-oriented perturbations of turbulence and shallow convection does not represent all the small-scale variability implied by the LESs for temperature and humidity. However, it is of a similar order of magnitude for the wind, thanks to perturbations generated by the stochastic turbulence scheme. The dispersion is structurally different from what is obtained with SPPT. It is non-negligible in the lower levels, where SPPT perturbations are usually suppressed because of numerical instabilities, indicating a possible complementarity between the schemes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Oxidation and Associated Pore Structure Modification During Experimental Alteration of Granite

Weathering plays a crucial role in a number of environmental processes, and the microstructure and evolution of multi-scale pore space is a critically important factor in the weathering of geological formations. In igneous rocks the infiltration of meteoric water into initially relatively dry material can cause the rock to begin to disaggregate, increasing porosity and surface area, and allowing further disaggregation and weathering to occur. These processes, in turn, allow biota to colonize the rock, further enhancing the weathering rate. In some igneous rocks this may be driven by oxidation of primary minerals. One such mineral, biotite, has been repeatedly mentioned as a cause of cracking during oxidation. However, the scale-dependence of the processes by which this occurs are poorly understood. We cannot, therefore, accurately extrapolate laboratory reaction rates to the field in predictive numerical models. In order to better understand the effects of oxidation and test the hypothesis that fracture and disaggregation are initiated by swelling of oxidizing biotites, we reacted granite cores in a selenic acid-rich aqueous solution at 200°C for up to 438 days. Elevated temperatures and selenic acid were used to provide relatively fast reaction rates and highly oxidizing conditions in sealed reaction vessels. These experiments were analyzed using a combination of imaging, X-ray diffraction, Mössbauer spectroscopy, and small- and ultra-small angle neutron scattering to interrogate porosity and microfracture formation. The experimental results show little observable biotite swelling, but significant transport and growth of iron oxides and/or clays along grain boundaries throughout the sample. Significant increases in porosity were also observed at the sample rim, likely associated with feldspar alteration. Fractures and transport were observed throughout the core, suggesting that stresses due to crystallization pressures caused by the growing iron phases may be the initiating factors in granite weathering, possibly followed by biotite swelling after sufficient permeability is achieved.

Anovitz, Lawrence M.↗
NASA NTRS2005

Fatigue Behavior and Deformation Mechanisms in Inconel 718 Superalloy Investigated

The nickel-base superalloy Inconel 718 (IN 718) is used as a structural material for a variety of components in the space shuttle main engine (SSME) and accounts for more than half of the total weight of this engine. IN 718 is the bill-of-material for the pressure vessels of nickel-hydrogen batteries for the space station. In the case of the space shuttle main engine, structural components are typically subjected to startup and shutdown load transients and occasional overloads in addition to high-frequency vibratory loads from routine operation. The nickel-hydrogen battery cells are prooftested before service and are subjected to fluctuating pressure loads during operation. In both of these applications, the structural material is subjected to a monotonic load initially, which is subsequently followed by fatigue. To assess the life of these structural components, it is necessary to determine the influence of a prior monotonic load on the subsequent fatigue life of the superalloy. An insight into the underlying deformation and damage mechanisms is also required to properly account for the interaction between the prior monotonic load and the subsequent fatigue loading. An experimental investigation was conducted to establish the effect of prior monotonic straining on the subsequent fatigue behavior of wrought, double-aged, IN 718 at room temperature. First, monotonic strain tests and fully-reversed, strain-controlled fatigue tests were conducted on uniform-gage-section IN 718 specimens. Next, fully reversed fatigue tests were conducted under strain control on specimens that were monotonically strained in tension. Results from this investigation indicated that prior monotonic straining reduced the fatigue resistance of the superalloy particularly at the lowest strain range. Some of the tested specimens were sectioned and examined by transmission electron microscopy to reveal typical microstructures as well as the active deformation and damage mechanisms under each of the loading conditions. In monotonically strained specimens, deformation during the subsequent fatigue loading was mainly confined to the deformation bands initiated during the prior monotonic straining. This can cause dislocations to move more readily along the previously activated deformation bands and to pile up near grain boundaries, eventually making the grain boundaries susceptible to fatigue crack initiation. The mechanisms inferred from the microstructural investigation were extremely valuable in interpreting the influence of prior monotonic straining on the subsequent fatigue life of Inconel 718 superalloy.

Source record↗
DOE OSTI2021

Dynamic observation of dual-beam irradiated Fe and Fe-10Cr alloys at 435 °C

The attractive mechanical properties and superior resistance to void-swelling make ferritic/martensitic alloys a promising structural material for advanced nuclear reactors. However, one anomaly that has intrigued researchers for more than 50 years is the proportion of two types of dislocation loops in Fe and Fe-Cr alloys with Burger vectors b=½<111> and b=<100>. Although the possible mechanisms responsible for the presence of <100> loops continue to be the subject of intense modeling studies, there remains incomplete experimental understanding of fundamental irradiation processes in Fe(Cr) alloys. Here, the dose dependence of the irradiation-induced microstructural evolution was examined from 0 to 20 displacement per atom (dpa) in high purity Fe and Fe-10Cr during simultaneous dual-beam (1 MeV Kr + 10 appm He/dpa) irradiation at 435 °C. We experimentally revealed that the mechanism for the formation of <100> loops may not follow the conventional simple dislocation reaction between two 1½<111> loops. Real-time dynamic formation and evolution of defects including black dot loops, loop coarsening, loop decoration, network dislocations, and cavities were demonstrated. Several results indicated that the addition of Cr and He could impede dislocation loop motion. The evolution of the defect size/density and relative fraction of ½<111> vs <100> loops were quantitatively summarized. With increasing dose, ½<111> loops became the dominant type of loop in both materials. Notably, <100> loops were predominantly observed near grain boundaries only for pure Fe, while arrays of nanoscale black dot defects composing the <100> loop strings were observed in plenty in Fe-10Cr.

36 MATERIALS SCIENCE↗
DOE OSTI2022

NSUF Report EBSD analyses on metallic fuel samples: Tips and improvements in sample preparation

EBSD (Electron Backscatter Diffraction) is an analytic technique used to evaluate the microstructure of a specimen. It can be used to evaluate interesting crystallographic data ranging from grains size to grain orientation, from grain boundaries to stresses. Moreover, in the field of nuclear materials EBSD can aid in estimating properties important for reactor performance, such as dislocation and residual strain [1]. EBSD patterns are generated by focusing a stationary electron gun on the specimen and detecting the backscatter electrons that satisfy Bragg conditions, and thus are diffracted by the crystal planes forming the so called Kikuchi bands. These bands correspond to each of the lattice diffracting crystal planes and are detected on a phosphor screen via a low-light CCD camera [2]. The patterns are generated within a small interaction volume located at a depth of less than 50-100 nm. Because of this, the data quality is extremely sensitive to the integrity of the crystallographic lattice order at the surface of the sample and thus to sample preparation and to oxidation [3]. While conventional sample preparation methods are widely used in materials science, they often do not lead to quality electron backscatter patterns needed for the characterization of nuclear materials [4]. This has been related by many authors to the challenges associated with handling radiological specimens, their rapid oxidation, and artifacts in such samples (e.g. high number of defects, precipitates and/or porosities) [4-8]. EBSD, however, can be an invaluable technique to evaluate microstructural evolution during fabrication and after irradiation at the required mesoscale for model and simulation. It also provides important information on grain structure necessary to understand irradiation effect, such as grain subdivision. Thus, it is of paramount importance to further the application of this technique to nuclear materials and especially irradiated fuels.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Microstructural Characterization of the Second High Fluence Baffle-Former Bolt Retrieved from a Westinghouse Two-loop Downflow Type PWR

As one of the pressurized water reactor (PWR) internal components, baffle-former bolts (BFBs) are subjected to significant mechanical stress and neutron irradiation from the reactor core during the plant operation. Over the long operation period, these conditions lead to potential degradation and reduced load-carrying capacity of the bolts. In support of evaluating long-term operational performance of materials used in core internal components, the Oak Ridge National Laboratory (ORNL), through the Department of Energy (DOE), Light Water Reactor Sustainability (LWRS) Program, Materials Research Pathway (MRP) has harvested two high fluence BFBs from a commercial Westinghouse two-loop downflow type PWR. The two bolts of interest, i.e. bolts # 4412 and 4416, were withdrawn from service in 2011 as part of a preventative replacement plan. No identification of cracking or potential damage was found for these bolts during their removal in 2011. However, the bolts required a lower torque for removal from the baffle structure than the original torque specified during installation. Irradiation displacement damage levels in the bolts range from 15 to 41 displacements per atom. The goal of this project is to perform detailed microstructural and mechanical property characterization of BFBs following in-service exposures. The information from these bolts will be integral to the LWRS program initiatives in evaluating end of life microstructure and properties. Furthermore, valuable data will be obtained that can be incorporated into model predictions of long-term irradiation behavior and compared to results obtained in high flux experimental reactor conditions. In this report, we present our latest study in FY22 on microstructural characterizations of the second high fluence baffle-former bolt, i.e., bolt # 4412. Analytical electron microscopy and atom probe tomography characterization were performed. The radiation-induced defects in the material add to the large wealth of knowledge for neutron-induced defects in 304/316 grades of stainless steels, specifically for radiation-induced precipitation after high fluence commercial PWR irradiation. The main findings are summarized as follows: 1) The cavity size was considerably larger in the bolt thread section than in the bolt head, with the bolt thread section having a bimodal distribution of cavities greater than ~6 nm in diameter and less than ~3 nm in diameter. The bolt head only had the small-sized cavities. In addition, there was a denuded zone of large cavities near grain boundaries in the thread section of the bolt. 2) Radiation-induced precipitation in the BFB #4412 was highly complex, with the volume fraction, size, and number density of Ni/Si and Cu-rich precipitates depending strongly on the radiation temperature/dose. In many cases, co-precipitates of adjoined clusters were found with Ni/Si-rich precipitates sandwiched between Cu-rich clusters and Mo/Cr/P-rich clusters. 3) Solute segregation out of solution was highest for most solutes in the thread section of the bolt #4412 with the exception of Cu, which experienced more separation out of solution into Curich clusters in the bolt head section. This highlights the difference in the mechanisms for precipitation of Ni/Si clusters, which have the Ni 3 Si phase composition, and precipitation of Cu-rich clusters. 4) There appear to be multiple simultaneous influences that affect the microstructural variation along the length of the bolt that overcomes the ~2X difference in irradiation dose between the bolt head and the bolt thread. The irradiation temperature, thermal/fast neutron ratio variation, potential strain gradient, and exposure to PWR coolant water that each section of the bolt sees may have more influence on the microstructural evolution than the total irradiation dose. The bolt thread and shank, with higher temperature, higher relative fast neutron flux, higher strain, and exposure to coolant but lower dose, underwent more enhanced cavity formation, precipitation, and solute segregation than the bolt head section.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Mitigate Stress Corrosion Cracking (SCC) in High-strength Al Castings (CRADA 508)

Development of high strength, corrosion resistant, aluminum alloys is important to a number of industries, including automotive, aerospace, power, etc. Understanding how processing methods such as casting, chemistry, additives and recycle content affect an alloy’s microstructure and performance in real world environments is crucial to their implementation. One major concern is how the repeated exposure to saline solutions can be detrimental to the structural integrity of aluminum alloy components. This study was undertaken as a collaboration between Eck Industries and PNNL to investigate the stress corrosion cracking (SCC) and corrosion behavior of aluminum alloys. This work examines the SCC response of three different materials set. First is cast A206 Al alloy produced by three different casting techniques (i.e., permanent mold, and sand casting with and without chill) and with or without nano forming additives as potential grain refiners. The second materials set comprises Al alloy tubes extruded by PNNL’s ShAPE process and produced using raw material with three different ratios of twitch and pre-consumer Al 6061 scrap. Finally, the third materials set comprises two Al-Si-Mg-Fe alloys with controlled Si% and Fe% to mimic recycle grade Al alloys. The corrosion behavior of these materials was characterized using SCC testing and scanning electrochemical cell microscopy (SECCM) technique; mechanical behavior was characterized using tensile testing, and microstructure was characterized using optical and electron microscopy techniques. Of the A206 Al alloys, the samples with nano forming additives performed poorly compared to those without. The best SCC performance (i.e. least degradation in mechanical properties) was demonstrated by A206 alloy sand cast with chill while the permanent mold sample showed the worst SCC performance. The SECCM was performed on A206 alloy sand cast with chill to understand the effect of microstructure and determine the location-dependent corrosion properties on grain boundaries (GB) and inside grains (IG) on the sample. The corrosion potential and current measured on GB and IG at various points on the sample established that the GB locations are more cathodic and corrosive than the IG locations. Further work needs to be conducted to investigate the mechanisms behind the observed dependence of SCC on casting technique and nano forming additives. Among the ShAPE extruded tubes, SECCM data suggests the decreasing order of tendency to corrode as follows: 100% twitch > 75% twitch > 50% twitch. Finally, both variants of the Al-Si-Mg-Fe alloys showed a large volume fraction of Fe- and Si-containing intermetallics and additional work is needed to discern differences in their respective corrosion responses. In summary, correlating local electrochemical behavior (e.g. via SECCM) with micro/nanostructure, in conjunction with bulk mechanical behavior, can help identify the right fabrication method and alloy chemistry to minimize SCC issues in Al alloys.

36 MATERIALS SCIENCE↗
NASA NTRS2011

NASA's Lunar Atmosphere and Dust Environment Explorer (LADEE)

Nearly 40 years have passed since the last Apollo missions investigated the mysteries of the lunar atmosphere and the question of levitated lunar dust. The most important questions remain: what is the composition, structure and variability of the tenuous lunar exosphere? What are its origins, transport mechanisms, and loss processes? Is lofted lunar dust the cause of the horizon glow observed by the Surveyor missions and Apollo astronauts? How does such levitated dust arise and move, what is its density, and what is its ultimate fate? The US National Academy of Sciences/National Research Council decadal surveys and the recent "Scientific Context for Exploration of the Moon" (SCEM) reports have identified studies of the pristine state of the lunar atmosphere and dust environment as among the leading priorities for future lunar science missions. These measurements have become particularly important since recent observations by the Lunar Crater Observation and Sensing Satellite (LCROSS) mission point to significant amounts of water and other volatiles sequestered within polar lunar cold traps. Moreover Chandrayaan/M3, EPOXI and Cassini/VIMS have identified molecular water and hydroxyl on lunar surface regolith grains. Variability in concentration suggests these species are likely to be present in the exosphere, and thus constitute a source for the cold traps. NASA s Lunar Atmosphere and Dust Environment Explorer (LADEE) is currently under development to address these goals. LADEE will determine the composition of the lunar atmosphere and investigate the processes that control its distribution and variability, including sources, sinks, and surface interactions. LADEE will also determine whether dust is present in the lunar exosphere, and reveal its sources and variability. LADEE s results are relevant to surface boundary exospheres and dust processes throughout the solar system, will address questions regarding the origin and evolution of lunar volatiles, and will have implications for future exploration activities. LADEE will be the first mission based on the Ames Common Bus design. LADEE employs a high heritage instrument payload: a Neutral Mass Spectrometer (NMS), an Ultraviolet/Visible Spectrometer (UVS), and the Lunar Dust Experiment (LDEX). It will also carry a space terminal as part of the Lunar Laser Communication Demonstration (LLCD), which is a technology demonstration. LLCD will also supply a ground terminal. LLCD is funded by the Space Operations Mission Directorate (SOMD), managed by GSFC, and built by MIT Lincoln Lab. NMS was directed to the Goddard Space Flight Center (GSFC) and UVS to Ames Research Center (ARC). LDEX was selected through the Stand Alone Missions of Opportunity Notice (SALMON) Acquisition Process, and is provided by the University of Colorado at Boulder. The LADEE NMS covers a m/z range of 2-150 and draws its design from mass spectrometers developed at GSFC for the MSL/SAM, Cassini Orbiter, CONTOUR, and MAVEN missions. The UVS instrument is a next-generation, high-reliability version of the LCROSS UV-Vis spectrometer, spanning 250-800 nm wavelength, with high (<1 nm) spectral resolution. UVS will also perform dust occultation measurements via a solar viewer optic. LDEX senses dust impacts in situ, at LADEE orbital altitudes of 50 km and below, with a particle size range of between 100 nm and 5 micron. Dust particle impacts on a large hemispherical target create electron and ion pairs. The latter are focused and accelerated in an electric field and detected at a microchannel plate. LADEE is an important part of NASA s portfolio of near-term lunar missions; launch is planned for May, 2013. The lunar atmosphere is the most accessible example of a surface boundary exosphere, and may reveal the sources and cycling of volatiles. Dynamic dust activity must be accounted for in the design and operation of lunar surface operations.

Elphic, Richard↗
NASA NTRS2004

Impactites of the Yaxcopoil-1 drilling site, Chicxulub impact structure: Petrography, geochemistry, and depositional environment

The impact breccias encountered in drill hole Yaxcopoil-1 (Yax-1) in the Chicxulub impact structure have been subdivided into six units. The two uppermost units are redeposited suevite and suevite, and together are only 28 m thick. The two units below are interpreted as a ground surge deposit similar to a pyroclastic flow in a volcanic regime with a fine-grained top (unit 3; 23 m thick; nuee ardente) and a coarse breccia (unit 4; approx.15 m thick) below. As such, they consist of a melange of clastic matrix breccia and melt breccia. The pyroclastic ground surge deposit and the two units 5 and 6 below are related to the ejecta curtain. Unit 5 (approx.24 m thick) is a silicate impact melt breccia, whereas unit 6 (10 m thick) is largely a carbonate melt breccia with some clastic-matrix components. Unit 5 and 6 reflect an overturning of the target stratigraphy. The suevites of units 1 and 2 were deposited after emplacement of the ejecta curtain debris. Reaction of the super-heated breccias with seawater led to explosive activity similar to phreomagmatic steam explosion in volcanic regimes. This activity caused further brecciation of melt and melt fragments. The fallback suevite deposit of units 1 and 2 is much thinner than suevite deposits at larger distances from the center of the impact structure than the 60 km of the Yax-1 drill site. This is evidence that the fallback suevite deposit (units 1 and 2) originally was much thicker. Unit 1 exhibits sedimentological features suggestive of suevite redeposition. Erosion possibly has occurred right after the IUT impact due to seawater backsurge, but erosion processes spanning thousands of years may also have been active. Therefore, the top of the 100 m thick impactite sequence at Yaxcopoil, in our opinion, is not the K/T boundary.

Dressler, Burkhard O.↗
NASA NTRS2004

Method Developed for Improving the Thermomechanical Properties of Silicon Carbide Matrix Composites

Today, a major thrust for achieving engine components with improved thermal capability is the development of fiber-reinforced silicon-carbide (SiC) matrix composites. These materials are not only lighter and capable of higher use temperatures than state-of-the-art metallic alloys and oxide matrix composites (approx. 1100 C), but they can provide significantly better static and dynamic toughness than unreinforced silicon-based monolithic ceramics. However, for successful application in advanced engine systems, the SiC matrix composites should be able to withstand component service stresses and temperatures for the desired component lifetime. Since the high-temperature structural life of ceramic materials is typically controlled by creep-induced flaw growth, a key composite property requirement is the ability to display high creep resistance under these conditions. Also, because of the possibility of severe thermal gradients in the components, the composites should provide maximum thermal conductivity to minimize the development of thermal stresses. State-of-the-art SiC matrix composites are typically fabricated via a three-step process: (1) fabrication of a component-shaped architectural preform reinforced by high-performance fibers, (2) chemical vapor infiltration of a fiber coating material such as boron nitride (BN) into the preform, and (3) infiltration of a SiC matrix into the remaining porous areas in the preform. Generally, the highest performing composites have matrices fabricated by the CVI process, which produces a SiC matrix typically more thermally stable and denser than matrices formed by other approaches. As such, the CVI SiC matrix is able to provide better environmental protection to the coated fibers, plus provide the composite with better resistance to crack propagation. Also, the denser CVI SiC matrix should provide optimal creep resistance and thermal conductivity to the composite. However, for adequate preform infiltration, the CVI SiC matrix process typically has to be conducted at temperatures below 1100 C, which results in a SiC matrix that is fairly dense, but contains metastable atomic defects and is nonstoichiometric because of a small amount of excess silicon. Because these defects typically exist at the matrix grain boundaries, they can scatter thermal phonons and degrade matrix creep resistance by enhancing grain-boundary sliding. To eliminate these defects and improve the thermomechanical properties of ceramic composites with CVI SiC matrices, researchers at the NASA Glenn Research Center developed a high-temperature treatment process that can be used after the CVI SiC matrix is deposited into the fiber preform.

Bhatt, Ramakrishna T.↗
DOE OSTI2025

Unsteady- and Steady-State Relative Permeability Study with X-ray and Acoustic Monitoring for CO 2 Storage in Deep Saline Aquifers

In this study, we link the multiphase flow measurements with controls of sedimentary structures (e.g., heterogeneity and anisotropy) on relative permeability to variations in ultrasonic velocities for two deep saline aquifer formations (Entrada and Bluff Sandstones) in the San Juan Basin of the Southwestern USA. The rock specimens were extracted from outcrop sites near Durango, CO, USA. They have distinct differences in grain size, cementation composition, and individual chemical amounts, despite both formations being eolian sandstones. We performed a series of unsteady- and steady-state CO 2 -brine relative permeability experiments under capillary-controlled displacement rates. Unsteady-state experiments were conducted at 71 °C and 9.65 MPa; steady-state experiments were conducted at 85 °C and 22.8 MPa and 89 °C and 24.1 MPa for the Bluff and Entrada Sandstones, respectively. During the unsteady experiments, X-ray computed tomography was used to visualize multiphase flow in porous media and quantify saturations during brine drainage under various flow rates. Scan images and saturation profiles indicate that the CO 2 distribution in the pore volume was strongly impacted by the presence of high-angle cross-laminations, heterogeneous rock structure, and direction of bedding orientation. Those factors contribute to dramatic and quick initial breakthroughs and affect the overall saturation dynamics. Steady-state relative permeability tests were conducted at net flow rates of 1 mL/min for both brine drainage and imbibition. During the experimental steps, the CO 2 fractional flow was increased and decreased for both drainage and imbibition scenarios to mimic the front when CO 2 contacts brine and behind the front when brine enters space previously occupied by CO 2 . It was found that compressional velocity decreased, while shear waves slightly increased as brine saturation decreased. The hysteresis effects for the relative permeability and acoustic velocities were distinct. Furthermore, the CO 2 /brine front stability is quantified by applying a mobility ratio approach to spot saturations at which the boundary line between fluids becomes uneven. The results presented in this work can potentially boost the quality and precision of forecasts for the CO 2 storage projects in which the vertical and horizontal core-scale heterogeneity and anisotropy impact the plume migration within host reservoirs.

carbon dioxide (CO2)↗
DOE OSTI2022

Role of electronic energy loss on defect production and interface stability: Comparison between ceramic materials and high-entropy alloys

High-entropy alloys (HEAs) and some complex alloys exhibit desirable properties and significant structural stability in harsh environments, including possible applications in advanced reactors. Energetic ion irradiation is often used as a surrogate for neutron irradiation; however, the impact of ion electronic energy deposition and dissipation is often neglected. Moreover, differences in recoil energy spectrum and density of cascade events on damage evolution must also be considered. In many chemically complex alloys, the mean free path of electrons is reduced significantly, thus their decreased thermal conductivity and slow dissipation of localized radiation energy can have noticeable effects on displacement cascade evolution that is greatly different from metals with high thermal conductivity. In this work, nanocrystalline HEAs of Ni 20 Fe 20 Co 20 Cr 20 Cu 20 and nonequiatomic (NiFeCoCr) 97 Cu 3 , both having much lower room-temperature thermal conductivity than pure Ni or Fe, are chosen as model HEAs to reveal the role that electronic energy loss during ion irradiation has in complex alloys. The response of nanocrystalline HEAs is investigated under irradiation at room temperature using MeV Ni and Au ions that have different ratios of electronic energy to damage energy, which is the energy dissipated in displacing atoms. Different from previously reported amorphization of nanocrystalline SiC, experimental results on these HEAs show that, similar to the process in nanocrystalline oxide materials, both inelastic thermal spikes via electron–phonon coupling and elastic thermal spikes via collisions among atomic nuclei contribute to the overall grain growth. The growth follows a power law dependence with the total deposited ion energy, and the derived value of the power-exponent suggests that the irradiation-induced instability at and near grain boundaries leads to local rapid atomic rearrangements and consequently grain growth. The high power-exponent value can be attributed to the sluggish diffusion and delayed defect evolution arising from the chemical complexity intrinsic to HEAs. Here, this work calls attention to quantified fundamental understanding of radiation damage processes beyond that of simplified displacement events, especially in simulating neutron environments.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Algorithms for parallel flow solvers on message passing architectures

The purpose of this project has been to identify and test suitable technologies for implementation of fluid flow solvers -- possibly coupled with structures and heat equation solvers -- on MIMD parallel computers. In the course of this investigation much attention has been paid to efficient domain decomposition strategies for ADI-type algorithms. Multi-partitioning derives its efficiency from the assignment of several blocks of grid points to each processor in the parallel computer. A coarse-grain parallelism is obtained, and a near-perfect load balance results. In uni-partitioning every processor receives responsibility for exactly one block of grid points instead of several. This necessitates fine-grain pipelined program execution in order to obtain a reasonable load balance. Although fine-grain parallelism is less desirable on many systems, especially high-latency networks of workstations, uni-partition methods are still in wide use in production codes for flow problems. Consequently, it remains important to achieve good efficiency with this technique that has essentially been superseded by multi-partitioning for parallel ADI-type algorithms. Another reason for the concentration on improving the performance of pipeline methods is their applicability in other types of flow solver kernels with stronger implied data dependence. Analytical expressions can be derived for the size of the dynamic load imbalance incurred in traditional pipelines. From these it can be determined what is the optimal first-processor retardation that leads to the shortest total completion time for the pipeline process. Theoretical predictions of pipeline performance with and without optimization match experimental observations on the iPSC/860 very well. Analysis of pipeline performance also highlights the effect of uncareful grid partitioning in flow solvers that employ pipeline algorithms. If grid blocks at boundaries are not at least as large in the wall-normal direction as those immediately adjacent to them, then the first processor in the pipeline will receive a computational load that is less than that of subsequent processors, magnifying the pipeline slowdown effect. Extra compensation is needed for grid boundary effects, even if all grid blocks are equally sized.

Vanderwijngaart, Rob F.↗
DOE OSTI2020

Multi-scale experimental study of creep-fatigue failure initiation in a 709 Stainless Steel alloy using high resolution digital image correlation. Final report

This report discusses the efforts made towards the multi-scale study of the creep-fatigue response of stainless steel 709. Multiple experimental techniques, including digital image correlation (DIC) and electron backscatter diffraction (EBSD), were used in assessing the evolution of damage accumulation during fatigue, creep-fatigue, and thermomechanical fatigue of alloy 709. The role of microstructural features, hold times, temperature, and loading profiles were quantified and the interchangeability of temperature and time was investigated. Finally, a thermomechanical fatigue model was shown to predict well the failure of samples with varying loading profiles. Results indicate that strain accumulation in 709 steel happens primarily near grain boundaries (GBs) with the strains around GBs being inversely proportional to their measured residual burgers vector. Furthermore, hot-spots for strain accumulation were shown to be the locations of eventual microcrack nucleation. The introduction of hold times to the periodic loading cycle increases the damage accumulation rate and thus shortens the fatigue life of samples–this was true for both room temperature and high temperature. Thermomechanical cycling was shown to have little effect on the end life of samples, with the damage accumulation rate for in-phase and out-of-phase cycling being similar to isothermal fatigue. The interchangeability of time and temperature was shown to be possible within the studied load, time, and temperature ranges, since deformation mechanisms driving strain accumulation did not change with temperature (up to 650°C). The Neu-Sehitoglu thermomechanical fatigue model, with constants obtained from the literature and in part from our experimental results, was applied to predict failure of isothermal creep-fatigue samples. The main objectives of this work were to:(a) Perform high-resolution digital image correlation measurements (HiDIC) for alloy 709; (b) Quantify and assess damage accumulation at the microstructure under fatigue, TMF, and creep-fatigue conditions of 709; (c) Study of the role of hold times, i.e., adding a creep component, to: Room temperature cycling, High temperature cycling, Failure; (d) Study the mechanisms of thermomechanical fatigue in this alloy; (e) Investigate the existence of a time-temperature interchangeability criterion to aid in accelerated creep-fatigue testing; (f) Establish the validity of a combined creep-fatigue model for life prediction for 709. This report is structured with each subsequent section detailing the efforts, results, and conclusions related to each of the objectives described, mostly in chronological order.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Influence of surface adsorption on MoS 2 memtransistor switching kinetics

Sulfur-deficient polycrystalline two-dimensional (2D) molybdenum disulfide (MoS 2 ) memtransistors exhibit gate-tunable memristive switching to implement emerging memory operations and neuromorphic computing paradigms. Grain boundaries and sulfur vacancies are critical for memristive switching; however, the underlying physical mechanisms are not fully understood. Furthermore, the adsorption of water and gaseous species strongly perturbs electronic transport in monolayer MoS 2 , and little work has been done to explore the influence of surface interactions on defect-related kinetics that produces memristive switching. Here, we study the switching kinetics of back-gated MoS 2 memtransistors using current transient measurements in a controlled atmosphere chamber. Here, we observe that adsorbed water molecules lead to suppression of the electronic trap-filling processes concomitant with the resistive switching process, resulting in altered kinetics of the resistive switching. Additionally, using the transient response from “bunched” drain voltage pulse trains performed as a function of temperature, we extract the energy of the affected trap state and find that it places the trap roughly midgap [E T = E C – 0.7 (±0.4) eV]. Our results highlight the importance of controlling for surface interactions that may affect switching kinetics in 2D memtransistors, synaptic transistors, and related memory devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Development of High-efficiency and Cost-effective Forged Ingot Niobium Technology for Science Frontiers and Accelerator Applications

Development of Forged Ingot Niobium Technology: Worlds science frontier programs and SRF accelerator applications demand high performance and cost-effective SRF accelerator technology [1-8]. Fine-grain (FG) and Large-grain (LG) ingot niobium technologies have been very well developed and implemented in all the present-day accelerator projects. However, forged ingot niobium technology which is the focus of this development proposal will be much more cost-effective and expected to have several technical advantages. FG niobium sheet production is very complex involving more than ten processing steps making them prone to contamination. As a result, they are very expensive to produce and require stringent QA procedure to be ready for SRF cavity production. The accelerating cavity process steps are also numerous and require strict procedures in order to achieve high accelerating gradients and quality factors needed for science frontier programs. LG niobium disc production, directly sliced from the ingot, is relatively simple and straight forward to keep surface cleanness. The disc production cost is significantly low compared to FG niobium sheet production. However, there are (some) draw backs due to non-homogeneity of the grain boundary distribution, resulting in non-uniform mechanical properties and complex cavity fabrication, although the LG cavities achieve the expected high-gradient performance goals with lower cost. Medium-grain (MG) niobium disk production may be realized with a new approach/process, the disc directly sliced from the forged ingot, involves a simpler process steps contributing major production cost reduction [9]. These discs are expected to be superior as they tend to be homogenous with uniform sub millimeter grains and mechanical properties. We are eagerly looking forward to developing the forged ingot niobium SRF accelerator technology for the benefit of the world-wide science frontier programs, green energy subcritical nuclear energy systems and a wide variety of industrial applications including the production of radio isotopes and nuclear transmutation applications. Measurement of thermal characteristics of the forged ingot niobium: Measurement of the thermal diffusivity, D, of superconducting MG niobium is important to be understood in comparison with FG sheet and LG disc, as well as that of advanced composite material of Nb3Sn film sputtered on forged ingot Nb, which will be determined using transient pump-probe thermo-modulation [10,11]. Transient thermo-modulation is based on using an ultrafast laser pulse to heat the superconducting materials by a few K, then a synchronized laser pulse probes the reflectance of the heated material. For thin films on a substrate (e.g, 100-nm Nb3Sn on Nb), it takes <100 ps for the heat to reach the substrate by diffusion. Therefore, an ultrafast method is needed to probe D of the studied material. D will be measured from room temperature to liquid helium temperatures. Fundamental Research: The increase of rf loss in SRF cavities is related to trapping of residual magnetic field during the cavity cool-down. The study suggested that the micro structure plays the role in flux trapping sensitivity. The research includes the flux trapping and expulsion study as forged ingot niobium goes through several mechanical deformations, crystallization leading to the optimal SRF cavity performance. Furthermore, the cavity made from FG, MG, and LG sheet/disc will be compared to understand the optimal re-crystallization temperature that cavity needed to be heat treated which minimize the flux trapping and increase SRF cavity performance. References: 1. S. Belomestnykh, Overview of recent SRF developments for ERLs, presented at the SRF 2015, Whistler, BC, Canada (2015). 2. A. Yamamoto, M. Yamanaka and G. Myneni, Ingot Nb based SRF Technology for the International Linear Collider, in Science and Technology of Ingot Niobium for Superconducting Radio Frequency Applications, AIP Conf. Proc. 1687, 030005-1 ? 03005-6, 2015 3. Report of the Workshop on Energy and Environmental Applications of Accelerators, DOE Workshop Report. https://science.osti.gov/-/media/hep/pdf/Reports/2020/CASM_WorkshopReport.pdf? la=en&hash=AEB0B318ED0436B1C5FF4EE0FDD6DEB84C2F15B2 4. G. Ciovati, et al., Design of a cw, low-energy, high-power superconducting linac for environmental applications, Phys. Rev. Accel. Beams 21, 091601 (2018). 5. P. Dhakal, et al., Effect of high temperature heat treatments on the quality factor of a large-grain superconducting radio-frequency niobium cavity, Phys. Rev. ST Accel. Beams 16, 042001 (2013). 6. P. Kneisel et al., Review of ingot niobium as a material for superconducting radio frequency accelerating cavities, Nuclear Instruments and Methods in Physics Research A 774, 133 (2015). 7. G. Ciovati, P. Dhakal, and G. R, Myneni, Superconducting radio-frequency cavities made from medium and low-purity niobium ingots, Supercond. Sci. Technol. 29, 064002 (2016). 8. M. Drury et al., commissioning of the prototype C75 cavities in a CEBAF cryomodule, in Proc. of IPAC 2018, Vancouver, BC, Canada (2018) 9. Feasibility of forged-ingot niobium disc and SRF cavity fabrication technology recently demonstrated in cooperation of ATI, BSCE, and KEK (2020). 10. Hani E. Elsayed-Ali, ?Measurements of heat transport in thin films by ultrafast laser-based techniques,? 3rd International Conference on Thermal Issues in Emerging Technologies Theory and Applications, Cairo, Egypt, pp. 347 ? 350 (2010). DOI: 10.1109/ThETA17616.2010 11. W. M. G. Ibrahim, H. E. Elsayed-Ali, M. Schinn, and C. A. Bonner, Jr., ?Ultrafast investigation of electron dynamics in multilayer metals,? Int. J. Heat and Mass Transfer, 47(10?11), 2261?2268 (2004).

Myneni, G.↗