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At least 631 records · Page 35

Multiphase Computational Fluid Dynamics Simulation of Ignition Overpressure and Plume-Water Interaction in the SLS Scale Model Acoustics Test

The solid rocket boosters (SRBs) on the Space Launch System (SLS) generate powerful ignition overpressure (IOP) waves that can potentially damage the vehicle and surrounding ground structures. Based on historical Shuttle experience, the IOP will be mitigated by utilizing an IOP/Sound Suppression (SS) water system which sprays water in and around the SRB and RS-25 engine plumes. However, the complex multiphase physics of the resulting plume-water interaction can lead to undesirable effects, such as high velocity water spray onto the engine nozzles and SRB nozzle side loads. Prior to launch, insight into this environment can be achieved through scale model testing and predictive computational fluid dynamics (CFD) modeling. The Scale Model Acoustic Test (SMAT) was conducted at Marshall Space Flight Center to provide the data necessary to develop the SLS liftoff acoustic environments by using a 5% scale SLS vehicle, fully integrated with a scaled IOP/SS water system, mobile launcher (ML), and tower. NASA engineers have put forth significant effort in validating the Loci/CHEM-Real Fluids multiphase CFD solver on a wet hold down test from the SMAT series. In this paper, the IOP acoustics and plume-water interactions predicted by the CFD model are compared and validated against the experiment, enabling relatively inexpensive, rapid turnaround for multiphase launch environment analyses to support future flights and design evolutions of SLS and other launch vehicles.

John E. Soto↗

CFD Simulation of Ignition Overpressure and Plume-Water Interaction in the SLS Scale Model Acoustics Test

The solid rocket boosters (SRBs) on the Space Launch System (SLS) generate powerful ignition overpressure (IOP) waves that can potentially damage the vehicle and surrounding ground structures. Based on historical Shuttle experience, the IOP will be mitigated by utilizing an IOP/Sound Suppression (SS) water system which sprays water in and around the SRB and RS-25 engine plumes. However, the complex multiphase physics of the resulting plume-water interaction can lead to undesirable effects, such as high velocity water spray onto the engine nozzles and SRB nozzle side loads. Prior to launch, insight into this environment can be achieved through scale model testing and predictive computational fluid dynamics (CFD) modeling. The Scale Model Acoustic Test (SMAT) was conducted at Marshall Space Flight Center to provide the data necessary to develop the SLS liftoff acoustic environments by using a 5% scale SLS vehicle, fully integrated with a scaled IOP/SS water system, mobile launcher (ML), and tower. NASA engineers have put forth significant effort in validating the Loci/CHEM-Real Fluids multiphase CFD solver on a wet hold down test from the SMAT series. In this paper, the IOP acoustics and plume-water interactions predicted by the CFD model are compared and validated against the experiment, enabling relatively inexpensive, rapid turnaround for multiphase launch environment analyses to support future flights and design evolutions of SLS and other launch vehicles.

Computational Fluid Dynamics↗

Quantitative assessment of environmental phenomena on maximum pit size predictions in marine environments

Maximum pit sizes were predicted for dilute and concentrated NaCl and MgCl 2 solutions as well as sea-salt brine solutions corresponding to 40% relative humidity (RH) (MgCl 2 -rich) and 76% RH (NaCl-rich) at 25 °C. A quantitative method was developed to capture the effects of various cathode evolution phenomena including precipitation and dehydration reactions. Additionally, the sensitivity of the model to input parameters was explored. Despite one's intuition, the highest chloride concentration (roughly 10.3 M Cl – ) did not produce the largest predicted pit size as the ohmic drop was more severe in concentrated MgCl 2 solutions. Therefore, the largest predicted pits were calculated for saturated NaCl (roughly 5 M Cl – ). Next, it was determined that pit size predictions are most sensitive to model input parameters for concentrated brines. However, when the effects of cathodic reactions on brine chemistry are considered, the sensitivity to input parameters is decreased. Although there was not one main input parameter that influenced pit size predictions, two main categories were identified. Under similar chloride concentrations (similar RH), the water layer thickness (WL), and pit stability product, (i · x) sf , are the most influential factors. When varying chloride concentrations (RH), changes in WL, the brine specific cathodic kinetics on the external surface (captured in the equivalent current density (i eq )), and conductivity (k o ) are the most influential parameters. Finally, it was noted that dehydration reactions coupled with precipitation in the cathode will have the largest effect on predicted pit size, and cause the most significant inhibition of corrosion damage.

54 ENVIRONMENTAL SCIENCES↗

Could Road Constructions Be More Hazardous Than an Earthquake in Terms of Mass Movement?

Roads can have a significant impact on the frequency of mass wasting events in mountainous areas. However, characterizing the extent and pervasiveness of mass movements over time has rarely been documented due to limitations in available data sources to consistently map such events. We monitored the evolution of a road network and assessed its effect on mass movements for a 11-year window in Arhavi, Turkey. The main road construction projects run in the area are associated with a hydroelectric power plant as well as other road extension works and are clearly associated with the vast majority (90.1%) of mass movements in the area. We also notice that the overall number and size of the mass movements are much larger than in the naturally-occurring comparison area. This means that the sediment load originating from the anthropogenically induced mass movements is larger than its counterpart associated with naturally occurred landslides. Notably, this extra sediment load could cause river channel aggregation, reduce accommodation space and as a consequence, it could lead to an increase in the probability and severity of flooding along the river channel. This marks a strong and negative effect of human activities on the natural course of earth surface processes. We also compare frequency-area distributions of human-induced mass movements mapped in this study and co-seismic landslide inventories from the literature. By doing so, we aim to better understand the consequences of human effects on mass movements in a comparative manner. Our findings show that the damage generated by the road construction in terms of sediment loads to river channels is compatible with the possible effect of a theoretical earthquake with a magnitude greater than Mw=6.0.

Hakan Tanyas↗

Identifying the microstructural features associated with void nucleation during elevated–temperature deformation of copper

The microstructural-scale mechanisms that produce cracks in metals during deformation at elevated temperatures are relevant to applications that involve thermal exposure. Prior studies of cavitation during high-temperature deformation, for example, creep, suffered from an inability to directly observe the microstructural evolution that occurs during deformation and leads to void nucleation. Here the current study takes advantage of modern high-speed electron backscatter diffraction (EBSD) detectors to observe cavitation in oxygen-free, high-conductivity copper in situ during deformation at 300°C. Most voids formed at the triple junction between a twin boundary and a high-angle grain boundary (HAGB). This finding does not contradict previous studies that suggested that twins are resistant to cracking—it reveals that cracks in HAGBs originate at twin/HAGB triple junctions and that cracks preferentially grow along HAGBs rather than the accompanying twins. Atomistic simulations explored the origins of this observation and suggest that twin/HAGB triple junctions are microstructural weak points.

36 MATERIALS SCIENCE↗

Predicting the oxidation states of Mn ions in the oxygen-evolving complex of photosystem II using supervised and unsupervised machine learning

Abstract Serial Femtosecond Crystallography at the X-ray Free Electron Laser (XFEL) sources enabled the imaging of the catalytic intermediates of the oxygen evolution reaction of Photosystem II (PSII). However, due to the incoherent transition of the S-states, the resolved structures are a convolution from different catalytic states. Here, we train Decision Tree Classifier and K-means clustering models on Mn compounds obtained from the Cambridge Crystallographic Database to predict the S-state of the X-ray, XFEL, and CryoEM structures by predicting the Mn’s oxidation states in the oxygen-evolving complex. The model agrees mostly with the XFEL structures in the dark S 1 state. However, significant discrepancies are observed for the excited XFEL states (S 2 , S 3, and S 0 ) and the dark states of the X-ray and CryoEM structures. Furthermore, there is a mismatch between the predicted S-states within the two monomers of the same dimer, mainly in the excited states. We validated our model against other metalloenzymes, the valence bond model and the Mn spin densities calculated using density functional theory for two of the mismatched predictions of PSII. The model suggests designing a more optimized sample delivery and illumiation systems are crucial to precisely resolve the geometry of the advanced S-states to overcome the noncoherent S-state transition. In addition, significant radiation damage is observed in X-ray and CryoEM structures, particularly at the dangler Mn center (Mn4). Our model represents a valuable tool for investigating the electronic structure of the catalytic metal cluster of PSII to understand the water splitting mechanism.

Plant Sciences↗

A non-melting additive approach to structural repair of aluminum aircraft fastener holes

The damage to fastener holes in aerospace aluminum structures presents significant challenges for aircraft durability, and conventional bushing methods for repairing oversized holes often fall short due to the lack of metallurgical bonding and limited edge distance availability. This study investigates additive friction stir deposition, a non-melting additive process, as a viable alternative for the structural repair of aerospace fastener holes. The repair process, demonstrated on AA7050 (Al-Zn-Mg-Cu-Zr) hole structures, involves filling oversized holes with new material and machining to restore the original hole size. The repaired hole coupons are defect-free and exhibit good fatigue performance under fully reversed tension-compression loading (R = -1). At a nominal stress amplitude of 123.5 MPa, the average number of cycles to failure is 12,666 for unrepaired baseline coupons and 17,372 for effectively repaired coupons. Restoring complex geometries without compromising fatigue performance has been difficult in aerospace applications; this study marks the first demonstration of additive repair that consistently outperforms the unrepaired baseline coupons. Notably, the result is achieved through a low-energy, cost-effective solution without the need for post-repair heat treatment. Except for a few outliers, the post-repair fatigue performance generally remains inferior to that of undamaged, pristine coupons, likely due to precipitate evolution in AA7050 caused by the thermomechanical processing nature of additive friction stir deposition. This evolution weakens the repair region and the adjacent base material, leading to faster crack initiation and growth compared to the properly aged base material, AA7050-T7451.

36 MATERIALS SCIENCE↗

Optical Structural Health Monitoring Device

This non-destructive, optical fatigue detection and monitoring system relies on a small and unobtrusive light-scattering sensor that is installed on a component at the beginning of its life in order to periodically scan the component in situ. The method involves using a laser beam to scan the surface of the monitored component. The device scans a laser spot over a metal surface to which it is attached. As the laser beam scans the surface, disruptions in the surface cause increases in scattered light intensity. As the disruptions in the surface grow, they will cause the light to scatter more. Over time, the scattering intensities over the scanned line can be compared to detect changes in the metal surface to find cracks, crack precursors, or corrosion. This periodic monitoring of the surface can be used to indicate the degree of fatigue damage on a component and allow one to predict the remaining life and/or incipient mechanical failure of the monitored component. This wireless, compact device can operate for long periods under its own battery power and could one day use harvested power. The prototype device uses the popular open-source TinyOS operating system on an off-the-shelf Mica2 sensor mote, which allows wireless command and control through dynamically reconfigurable multi-node sensor networks. The small size and long life of this device could make it possible for the nodes to be installed and left in place over the course of years, and with wireless communication, data can be extracted from the nodes by operators without physical access to the devices. While a prototype has been demonstrated at the time of this reporting, further work is required in the system s development to take this technology into the field, especially to improve its power management and ruggedness. It should be possible to reduce the size and sensitivity as well. Establishment of better prognostic methods based on these data is also needed. The increase of surface roughness with fatigue is closely connected to the microstructure of the metal, and ongoing research is seeking to connect this observed evidence of the fatigue state with microstructural theories of fatigue evolution to allow more accurate prognosis of remaining component life. Plans are also being discussed for flight testing, perhaps on NASA s SOFIA platform.

Buckner, Benjamin D.↗

Fiber-Based Multi-Resolution Imaging and Multidimensional X-ray Diagnostics for Ejecta Dynamics in Plume Surface Interactions

The interaction of a rocket exhaust plume with a particulate-laden surface creates a complex, multiphase flow field that can destabilize the vehicle and damage nearby equipment. This study investigates two methods for capturing the particulate dynamics of plume-surface interaction (PSI): optical fiber-based multi-resolution Mie scattering and multi-dimensional X-ray radiography. Mie scattering was used to track PSI-interacted particles, trace their paths, and measure velocities. While effective for the jet periphery and early PSI stages, the technique becomes limited as the scattering cross-section increases over time due to particle displacement from the soil bed, causing the core to become optically dense and appear as a luminous, opaque region. To address this, X-ray radiography was explored as a complementary method for visualizing the optically dense core. PSI experiments were conducted with both reacting and non-reacting jets to evaluate these approaches across a range of optical and flow parameters. The results demonstrated the capability of the fiber-based multi-resolution imaging system to capture simultaneous fields of view at varying magnifications (1x, 2x, 4x), and the ability of X-ray imaging to penetrate the optically dense plume, revealing flow structures that would otherwise be obscured in scattering-based methods. Data were collected for various PSI parameters, including three different heights above the surface, to analyze the ejecta properties and the plume’s temporal evolution. These results provide the first imaging strategy capable of resolving flow structures over a wide spatial dynamic range while also offering the first visualization of the optically dense core.

Ejecta↗

Effect of lot microstructure variations on detonation performance of the triaminotrinitrobenzene (TATB)-Based insensitive high explosive PBX 9502

PBX 9502 is an important insensitive high explosive due to its combination of safety properties and detonation performance. It is a polymer-bonded formulation consisting of 95 wt.% 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) as the high explosive crystal, bound with Kel F-800 (FK-800), a co-polymer of chlorotrifluoroethylene and vinylidene-fluoride. Two different types are used, one known as virgin that uses only pristine manufactured TATB, and a second known as recycled that has 50 wt.% of its TATB reclaimed from machining scraps of previously pressed virgin PBX 9502. Recycled lots have a higher percentage of fine particles compared to virgin lots, due to the fracturing and damage sustained by TATB crystals during pressing. We examine the influence that this TATB microstructure difference between virgin and recycled PBX 9502 has on detonation performance properties. New rate-stick geometry diameter effect, detonation front shape and cylinder expansion test data are obtained for two previously uncharacterized virgin lots and one recycled lot of PBX 9502. This is combined with previously published data for one virgin and one recycled lot for evaluation purposes. Detonation shock dynamics model calibrations are conducted on each of the five lots to provide an assessment of the detonation timing characteristics of virgin versus recycled PBX 9502 lots. For two of the virgin lots, detonations propagate slower in the rate-stick geometry than those in the two recycled lots. However, the other virgin lot tested has propagation rates comparable to that of the recycled lots for larger diameter rate-sticks. The latter result, though, is shown to be geometry dependent and depends on the range of detonation curvatures accessed in different geometries. New copper-confined, cylinder expansion tests are conducted on each of the three virgin and two recycled lots to obtain detonation product Jones-Wilkins-Lee equations of state, enabling an assessment of the metal push capabilities for each of the five lots. We find that the metal push capabilities, characterized by the evolution of the heat of detonation with volume, are similar between the virgin and recycled lots. Thus, changes in microstructure between different PBX 9502 lots seemingly affect the rate of reaction, but not the overall energy content.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fusion Blanket and Fuel Cycle Research at PNNL: FY22 Year-end Report

During the reporting period, research at PNNL focused on two tasks within the DOE Fusion Blanket and Fuel Cycle Program. Research on Task 1, Tritium Extraction from Pb-Li and He Using a Vacuum Permeator, focused on atomistic modeling to better understand tritium transport in Pd-coated V vacuum permeators. As a lower cost alternative to Pd permeators, thin coatings of Pd (or other noble metals) can be deposited over a substrate like V. However, the permeation performance of composite metal membranes degrades over time, due to the formation of intermetallics at the coating-substrate interface. Computational studies were performed to better understand tritium transport through these Pd-V intermetallics. The results of the FY22 Pd-V modeling study were recently submitted for publication in Computational Materials Science and presented at the Technology of Fusion Energy conference. Future work in this area will focus on interdiffusion barriers to prevent intermetallic formation that is deleterious to tritium transport. There are opportunities for collaboration with researchers at the Colorado School of Mines, who are manufacturing and testing candidate interdiffusion barriers. Research on Task 3, Solid Breeder Materials, included ion irradiation and post-irradiation characterization of lithium orthosilicate (Li 4 SiO 4 ) and lithium metasilicate (Li 2 SiO 3 ) to improve fundamental understanding of irradiation effects, in combination with atomistic modeling focused on the energetics of He clustering in these two ceramic phases. The results of the study suggested that the Li 4 SiO 4 phase, which is more desirable as a solid breeder due to its higher Li density, was amorphized during ion irradiation while the Li 2 SiO 3 phase appeared to be more resistant to irradiation damage. It is possible that Li loss contributed to the poor irradiation performance of the Li 4 SiO 4 , and some thoughts are provided regarding coatings that could be applied to solid breeders like this to prevent Li loss at elevated temperature while not hindering tritium diffusion. The results of the FY22 ion irradiation study were recently submitted for publication in Journal of Nuclear Materials and presented at the 22nd International Conference on Ion Beam Modification of Materials. Future work in this area will focus on Li-rich ceramics such as Li 5 AlO 4 and Li 8 ZrO 6 that have high Li density and should provide rapid tritium release based on previous work with less Li-rich ceramics.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Simulation Center for Runaway Electron Avoidance and Mitigation (SCREAM SciDAC) (Technical Final Report)

Runaway electrons can severely damage the plasma facing components on ITER during a major disruption and pose a major risk for tokamak fusion. It has been recognized that an adequate disruption mitigation system (DMS) is essential for the safe operation of ITER. The United States is responsible for the design and implementation of the disruption mitigation system on ITER, and in July 2016 the Simulation Center for Runaway Electron Avoidance and Mitigation (SCREAM) was launched by DOE, in a joint Fusion Energy Sciences (FES) and Advanced Scientific Computing Research (ASCR) collaboration. SCREAM was a comprehensive theory and simulation SciDAC center that provided physics guidance in the avoidance and mitigation of runaway electrons, and in tandem with domestic and international experiments, helped establish the qualitative and quantitative bases for safe operational scenarios and viable mitigation techniques. The SCREAM center assembled a national team of experts in runaway electron physics, tokamak disruptions, magnetohydrodynamic (MHD) simulation, and advanced algorithms and computing. The team combined advanced simulation and analysis capability facilitated by direct participation of ASCR SciDAC institutes with theoretical models and code development by FES scientists to focus on the runaway risk for ITER and tokamaks in general. The research scope was focussed on integrated simulations of kinetic runaway electrons, including MHD and fluid models of impurity transport, within a research plan guided by theory. The specific research tasks were (1) establish the fundamental physics of runaway generation, saturation, and dynamical evolution in a tokamak; (2) examine the critical path toward runaway avoidance; and (3) investigate the viability and effectiveness of the leading candidate schemes for runaway mitigation. In all three areas, members of the team carried out scoping studies that established the readiness for rapid and critical advances, especially in the deployment and further development of large-to extreme-scale simulation tools. Our multi-pronged computational approach included (1) relativistic Fokker-Planck solvers with discretization in phase space, (2) self-consistent particle-in-cell techniques, (3) particle-based Monte-Carlo, and (4) MHD-particle hybrid simulations. Cross-check between these different methods provided an additional means for verification and further bolstered the fidelity of our physics prediction. Validation against experimental results brings confidence to the predictive capability for ITER and frequently leads to new ideas for understanding and mitigating the thermal quench driven runaway electron phenomenon.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

High-Resolution Thermal Profiling of a High-Power Diode Laser Facet During Aging

Here, we study the facet temperature distribution of a high-power diode laser over its lifetime using a noncontact, high spatial resolution CCD-based thermoreflectance technique. Based on the known correlation between non-radiative defects and heating, thermal maps can provide valuable information regarding the formation and evolution of small point defects that are at or near the facet during aging. In the laser under study in this work we measure the appearance of local hot spots on the facet, including concentrated hot spots that appear just before or just after COD and are correlated with loss of local light emission. The locations of these hot spots do not exhibit morphology changes in high-resolution SEM imaging of the facet, indicating that the related defects are too small to be observable in SEM or are located at some depth under the facet. Prior to COD, we measure a gradual facet temperature increase accompanied by a gradual optical power decrease and gradual facet optical absorption increase, indicating gradual degradation of the laser.

47 OTHER INSTRUMENTATION↗

Optimization of WAAM Process to Produce AUSC Components with Increased Service Life

Additive manufacturing has the potential to revolutionize industrial hardware and unlock efficiency gains through the fabrication of geometries and architectures not possible by conventional processing. Wire Arc Additive manufacturing (WAAM) process is a class of directed energy deposition process enabling higher build rate and allowing custom wire feedstock allowing spatial variation of microstructure. The larger spot size and lower speed creates a larger melt pool, reducing residual stress and often time creating directional/columnar microstructure for Ni-superalloy. The use of flexible platform provides freedom in deposition strategy, which can accommodate complex substrates, including feature addition onto existing structures, non-flat layers, and repair methods. However, the certification of the final component needs to match the strength requirement. Hence, the quality of the component produced is stringently monitored to avoid buildup of residual stress, cracks, porosity and to reduce detrimental segregated phases commonly observed during alloy solidification. Simulation plays a huge role in predicting the melt pool dimension and can be used to optimize the process parameter. Similar development is also required to perform physics-based modeling of microstructural development in WAAM that can predict the microstructural features during solidification and can be used to optimize the process more effectively. To move toward this goal, Raytheon Technologies Research Center together with Siemens worked to create a set of computational tools to control the process parameters, enable on-line measurements and acquisition with feedback to the optimized process parameters, and eventually track material evolution through each step of the additive process. Computational fluid dynamics is used for accurate prediction and calibration of the thermal field during WAAM process. and phase field models for microstructure evolution as a function of processing parameters to establish a connection between additive parameters and the final microstructure. Here we report cellular automata (CA) model development to predict the dendritic microstructure evolution with surface and bulk nuclei for single track and multiple layers. The CA model was developed to account for secondary element addition and predict segregation, local melting, and latent heat release as well as prediction of Euler angles from orientation information and validated against experiments. This framework was utilized to tailor spatially-varying composition in a part by appropriately controlling the microstructure evolution during the additive process. Functionally graded Haynes 282 alloy with high Cr content at the surface was tested for oxidation and mechanical properties. An advanced physics-based reaction-diffusion model predicting the simultaneous creation of chromium oxide and alumina is developed and validated to extend life expectancy of the WAAM manufactured high temperature part. A machine-learning data-driven framework establishing the process-structure relationship from a dataset of real microstructure images and corresponding process history data has been developed and implemented in the NX Siemens design system. The digital twin configuration along with the tool path generation enabled prediction of WAAM component buildup time and the techno-economic analysis provided a favorable option for all 4 cases with 15-40% cost reduction.

33 ADVANCED PROPULSION SYSTEMS↗

Interface effect of Fe and Fe 2 O 3 on the distributions of ion induced defects

The stability of structural materials in extreme nuclear reactor environments—with high temperature, high radiation, and corrosive media—directly affects the lifespan of the reactor. In such extreme environments, an oxide layer on the metal surface acts as a passive layer protecting the metal underneath from corrosion. To predict the irradiation effect on the metal layer in these metal/oxide bilayers, nondestructive depth-resolved positron annihilation lifetime spectroscopy (PALS) and complementary transmission electron microscopy (TEM) were used to investigate small-scale defects created by ion irradiation in an epitaxially grown (100) Fe film capped with a 50 nm Fe 2 O 3 oxide layer. In this study, the evolution of induced vacancies was monitored, from individual vacancy formation at low doses—10 –5 dpa—to larger vacancy cluster formation at increasing doses, showing the sensitivity of positron annihilation spectroscopy technique. Furthermore, PALS measurements reveal how the presence of a metal–oxide interface modifies the distribution of point defects induced by irradiation. TEM measurements show that irradiation induced dislocations at the interface is the mechanism behind the redistribution of point defects causing their accumulation close to the interface. Finally, this work demonstrates that the passive oxide layers formed during corrosion impact the distribution and accumulation of radiation induced defects in the metal underneath and emphasizes that the synergistic impact of radiation and corrosion will differ from their individual impacts.

36 MATERIALS SCIENCE↗

Modeling Efforts to Gain Insight into Historical Leak Events from the Single-Shell Tank A-105 in the Hanford 241-A Tank Farm - 20113

The 241-A Tank Farm is a single-shell tank (SST) farm constructed to store process waste from Hanford nuclear operations. Millions of gallons of nuclear waste were stored in the 241-A Tank Farm SSTs and some of the SSTs leaked in the past. In addition, spills and pipeline leaks during transfers and storage and intentional discharges to cribs and trenches resulted in releasing waste to the ground. Tank liner leaks are referred to as 'leaks' and all other discharges to the soil are referred to as 'releases.' Liquid waste that could be removed by pumping has been removed from all of the SSTs to reduce the potential for future leaks. The most significant historical leak event in 241-A Tank Farm occurred in 1965 when tank A-105 experienced a pressurized steam event. This event resulted in damage to the inner steel liner flooring of A-105, which was separated from the sidewalls over part of its circumference and buckled up to 2.5 m, vertically. During this event up to 7,570 L of contaminated liquid may have leaked to the adjacent soil. This leak occurred under extreme temperature and pressure conditions. Modeling efforts to better understand the nature and extent of historical leaks from subsurface SSTs that were used to store highly radioactive, self-boiling liquid wastes at 241-A Tank Farm have recently been undertaken. These efforts have compiled the available historical information to support a preliminary non-isothermal, multiphase flow and chemical transport modeling effort to re-create the conditions under which the leaks occurred and to formulate a conceptual model as to the extent and distribution of leaked radioactive contaminants in the adjacent soil material. The focus of this work was on developing an understanding of the key features, processes and bounding conditions related to tank A-105 leak events that occurred in the 1960's. The activities include estimation of leak composition, non-isothermal multiphase flow and transport modeling, and geochemical modeling. The STOMP{sup C} Water-Air-Energy modeling code was utilized to implement the three-dimensional representation of the subsurface tank and the surrounding flow field. Once constructed, the model was used to evaluate the conceptual understanding of leaks originating from different parts of the tank under the elevated temperature boundary conditions that were imposed by surrounding tanks at the time of the historical leaks. The chemical evolution of the liquid waste was also evaluated as it leaked from the tank under transient pressure and temperature gradients. The results of the preliminary evaluation suggested the presence of a heat-pipe effect beneath tank A-105 in which water vapor at an elevated temperature is driven away from the base of the tank to a position where water vapor cools, condenses and is then drawn back toward the tank by the strong capillary attraction of the dry soil. A non-sorbing contaminant (Tc-99) was introduced into this flow field to better understand the potential distribution patterns of leaked contaminants that may have occurred during the historical leak events. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

A Multi-Scale Computational Platform for Predictive Modeling of Corrosion in Al-Steel Joints (Final Report)

The research team proposed to develop innovative multi-scale models to predict corrosion and the resulting mechanical performances in aluminum-steel joints. The methods of joining considered are resistance spot welding, self-piercing riveting, and rivet-welding, all suitable for mass production applications. The multi-scale models integrate high throughput first-principle calculations based on density functional theory (DFT), high throughput calculation of phase diagrams (CALPHAD) modeling, and finite element method (FEM) simulations. These models are to be validated through laboratory experiments. Furthermore, the models are available as open source so as to enable scientists and engineers in the community to adapt and contribute to the development and application. The approaches rely on the research team’s extensive experience on the prediction of properties of individual phases at finite temperatures and variable compositions through DFT calculations, and our broad expertise on dissimilar material joining and their corrosion. The proposed computational framework enables high throughput computations for improved predictions of corrosion and the associated mechanical performance in dissimilar material joints, resulting in significant reduction in computational time needed by the current state-of-the-art methods. With the participation of researchers from three universities, an auto manufacturer, two manufacturing technology/equipment suppliers, and a software developer/vendor, the interdisciplinary research team applies the technical development on both phase-based modeling and laboratory experiments into the automobile body joining processes for validation and technology demonstration. The global cost of corrosion was estimated at about 3.4% of the global GDP in 2013. By using available corrosion control practices, it is estimated a saving between 15-35% of the cost of corrosion. In the U.S., more than $276 billion is spent repairing corrosion damage. Prediction of the corrosion and its impact on performance of the dissimilar material joints is critical for reducing the massive number of the current corrosion-based recalls for automobiles. Thus, the project goal is to develop models to enable predictive maintenance and end-of-life planning of multi-metal joints with risk of corrosion under different conditions such as exposure to high temperatures in summer and salt solutions in winter, quantified through its pH. An academia-industry consortium led by the University of Michigan and including Pennsylvania State University, University of Illinois Urbana-Champaign, University of Georgia, General Motors Company, Livermore Software Technology Corporation, and Optimal Process Technologies, LLC. created multi-scale models for prediction of corrosion in aluminum-steel joint structures such of them used in vehicle subassemblies – chassis and transmission systems. Starting from the first principle calculations, the team developed mathematical and data-driven models to predict the metallic components, which are formed during joining of two metals, for example aluminum and steel - a lightweight multilateral system which is currently used in more than 60% car bodies. These models were used for simulating chemical reactions that are happening when the joining metallic components are exposed to high temperatures and different pH values. The team was able to predict how the corrosion installs on the metallic components and how they lead to a sudden failure of components in cars. Newly developed machine learning algorithms combining Science, Technology, Engineering and Math disciplines, advanced finite element simulation and experimental validations have been integrated in a platform for prediction of the corrosion evolution and prediction the failure of joints under mechanical loadings and fatigue. Moreover, based on machine learning and inverse analysis, the team proposed solutions for designing new metallic alloys less susceptible to corrosion when joining multi-material assembles. An average of 4% error compared with experiments was achieved for the most common joints that are used in vehicle subassemblies.

36 MATERIALS SCIENCE↗