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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Experimental investigation of low velocity and high temperature solid particle impact erosion wear

Next generation Concentrating Solar Power (CSP) plants utilizing solid particles as the heat transfer medium (HTM) are expected to achieve greater operational efficiencies. However, the erosion from the solid particles can cause significant damage to component materials. Low particle speeds (1–2 m/s) are proposed as a means of preventing excessive damage to containment materials. Within the current investigation, solid particle erosion of three potential containment materials, stainless-steel grade 316L, a nickel alloy (Inconel 740H), and a refractory material (Tufcrete 60 M), are examined at a particle impact speed of 1.6 m/s. CarboBead-HSP 40/70 particles, a candidate HTM for CSP systems, impact the specimens at a relatively high impact angle of 60° based on containment design criteria. Experiments were conducted at ambient temperature and 800 °C to examine erosion of the materials at very low impact speeds and determine how temperature effects erosion. Initial results revealed surprising outcomes inconsistent with available literature: ambient temperature erosion of SS316L is an order of magnitude lower than IN740H, but erosion (erosion-corrosion) of SS316L at 800 °C surpasses IN740H by two orders of magnitude. Furthermore, results suggest removal of oxide layers (erosion-corrosion) is responsible for the significant erosion that was observed even at these low particle speeds.

36 MATERIALS SCIENCE↗
DOE OSTI2022

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↗
DOE OSTI2021

Effects of cyclic plasma heating on surface damage of micro-porous tungsten

The operating temperature window of solid tungsten (W) is dictated by its Ductile to Brittle Transition Temperature (DBTT) and re-crystallization temperature; roughly between 300-1300 °C. The brittleness of W at lower temperatures is exasperated when it undergoes recrystallization. We investigate here the thermal shock resistance of micro-porous W as a meta-material fabricated in a 3D open-cell network structure. We present experimental results for the effects of cyclic high-enthalpy arc-jet plasma on surface damage in three testing categories. Observed damage includes surface ablation of asperities, melting and solidification of W-fuzz on samples that have been exposed to a prior helium plasma, and micro-cracks at ligament triple junctions. Scanning electron microscope (SEM) observations show more micro-cracking on 54% and 23% foams compared to the 43% ones. In all tested samples, thermal expansion/contraction displacements were accommodated by ligament rotation and a network of micro-cracks. Furthermore, no large through-thickness crack were observed.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Meter-scale High-temperature Superconducting RF Waveguides with Integrated Filters and Attenuators

Here, we report the performance of coplanar, multifilament waveguides manufactured from crystalline films of a well-known HTS compound, YBCO, transferred to a low-loss dielectric substrate, such as E-Kapton. The coplanar two-line waveguide delivers low cross-talk, below 20 dB level, and low attenuation, below 4 dB/m at 6 GHz, 77 K. Controlled-impedance 50 Ω waveguides would require a method for reliable patterning narrow, less than 100-micron wide, YBCO traces over a meter length. We report a lithography-etching approach that minimizes the difference in the etching rate of YBCO and the metallization layers of Ag and Cu. An array of metalized vias isolates the traces. We describe the via metallization process that is not damaging to YBCO and compatible with dense, 2 mm period, arrays of vias.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Contrasting anther glucose–6–phosphate dehydrogenase activities between two bean varieties suggest an important role in reproductive heat tolerance

Common beans (Phaseolus vulgaris) are highly sensitive to elevated temperatures, and rising global temperatures threaten bean production. Plants at the reproductive stage are especially susceptible to heat stress due to damage to male (anthers) and female (ovary) reproductive tissues, with anthers being more sensitive to heat. Heat damage promotes early tapetal cell degradation, and in beans this was shown to cause male infertility. In this study, we focus on understanding how changes in leaf carbon export in response to elevated temperature stress contribute to heat-induced infertility. We hypothesize that anther glucose-6-phosphate dehydrogenase (G6PDH) activity plays an important role at elevated temperature and promotes thermotolerance. To test this hypothesis, we compared heat-tolerant and susceptible common bean genotypes using a combination of phenotypic, biochemical, and physiological approaches. Our results identified changes in leaf sucrose export, anther sugar accumulation and G6PDH activity and anther H 2 O 2 levels and antioxidant-related enzymes between genotypes at elevated temperature. Further, anther respiration rate was found to be lower at high temperature in both bean varieties. Overall, our results support the hypothesis that enhanced male reproductive heat tolerance involves changes in the anther oxidative pentose phosphate pathway, which supplies reductants to critical H 2 O 2 scavenging enzymes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

In situ self-ion (Fe + ) irradiation of ODS-FeCrAl alloy fuel cladding materials with different Cr contents: The early stages of Cr-rich α’ phase precipitation

Oxide-dispersion-strengthened FeCrAl (ODS-FeCrAl) alloys are candidate accident-tolerant fuel cladding materials for light water reactors because they demonstrate satisfactory resistance to materials degradation effects such as high-temperature oxidation, radiation-induced swelling, and creep. Their perspective deployment to market is challenged, however, by their inherent susceptibility to irradiation embrittlement caused by the precipitation of the brittle Cr-rich α’ phase at relatively low temperatures (≤475 °C). This work used in situ self-ion irradiation (150 keV Fe + ) in a transmission electron microscope to elucidate the early stages of Cr-rich α’ phase precipitation in three candidate ODS-FeCrAl alloy fuel cladding materials with different Cr contents (10, 12, and 20 wt.%) and microstructures. The early stages of the process resulting in the precipitation of the Cr-rich α’ phase in these three ODS-FeCrAl alloys under Fe + irradiation were investigated at room temperature and 300 °C up to total fluences of 1.7 × 10 15 ions·cm -2 (2 dpa) and 3.4 × 10 15 ions·cm -2 (4 dpa), using three damage dose rates (5 × 10 –5 , 3.3 × 10 –4 , and 2 × 10 –3 dpa·s -1 ). Post-irradiation examination via scanning transmission electron microscopy, energy-dispersive X-ray spectroscopy and electron energy loss spectroscopy suggested that the precipitation of the Cr-rich α’ phase might be promoted by the phase separation of the alloy matrix into Cr-rich and Fe-rich regions. Interestingly, oxygen impurities segregated preferentially in the Cr-rich regions, possibly promoting the radiation-assisted formation of the Cr-rich α’ phase. α’ phase precipitation was more pronounced at room temperature when compared to 300 °C, and it was clearly promoted by the progressive increase in the Cr content of the ODS-FeCrAl alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Investigating rapid alpha-decay induced aging of 238 PuO 2 by Raman Spectroscopy

Investigating alpha-decay induced aging in PuO 2 is useful in nuclear forensics; helping to determine the time since last calcination. This was previously investigate by monitoring the damage to 240 PuO 2 over the course of a few years. The rate of alpha-decay induced aging has long been assumed to scale only with the decay rate of other isotopes without direct verification. This article reports the first alpha-decay aging study of 238 PuO 2 by Raman spectroscopy. Contrary to the expected 10 days for 238 PuO 2 to reach steady state based on 240 PuO 2 studies, the alpha aging curve reached an approximate steady state ∼24–30 h after laser annealing. While the cause of the order of magnitude decrease is unknown, it is speculated that dynamic annealing could contribute to the differences in rate of induced aging. The Raman spectra of annealed and aged 238 PuO 2 matched the expected features in 239 PuO 2 and 240 PuO 2 spectra; showing no formation of new stable chemical species in the material such as secondary Pu oxide phases (e.g., Pu 4 O 9 ). In conclusion, results indicate that 238 Pu could be leveraged for rapid alpha-decay aging studies to characterize alpha-decay induced features and better understand matrix temperatures and the annealing of Frankel pair defects.

Actinide↗
DOE OSTI2025

A Miniaturized, High-Bandwidth Optical Fiber Fabry–Perot Cavity Vibration Sensor Demonstrated up to 800 °C

A typical structural health monitoring technique involves measuring the vibrational characteristics of components or systems to detect signs of degradation or damage. Many industrial applications require engineered systems to safely operate under extreme, high-temperature environments that pose challenges not only to materials but also to sensors that would be used for structural health monitoring. Here, in this study, miniaturized optical Fabry-Perot cavities (FPCs) were developed and tested as a means of measuring the resonant frequencies of metal components that are most relevant to extreme-environment applications. Two of the three candidate FPC designs tested up to 800 ° C provided accurate measurements (validated by theoretical models and laser Doppler vibrometry) of the fundamental vibrational mode of the specimen to which each was bonded, although both sensors failed during thermal cycling. An analysis of the reflected optical spectrum from the FPC and X-ray computed tomography revealed two opportunities to improve the sensor reliability. First, the Cu optical fiber coating that was used could either be replaced with a more oxidation-resistant material or protected with commercially available films. Second, the adhesives used to bond the fibers to metal capillaries and establish the FPC could be replaced with a more robust solution, although the Resbond 907TS adhesive appeared to outperform Resbond 907.

Birri, Anthony [Oak Ridge National Laboratory (ORN↗
DOE OSTI2026

Investigation of Ion-Irradiated Beryllium Carbide (Be 2 C) for High-Temperature Nuclear Reactor Moderators

Beryllium carbide (Be 2 C) is an attractive alternative to graphite as a moderator material because of its high melting point, moderating efficiency, and theoretical environmental compatibility in MSRs, FHRs and HTGRs. However, its behavior under neutron irradiation is not yet known. Research on otherwise promising beryllium compounds are restricted because of the toxic nature of the material. For this work, a novel experiment was designed to safely irradiate beryllium-containing samples at The Michigan Ion Beam Laboratory (MIBL). Using this new capability, Be 2 C samples were irradiated with 9 MeV C 3+ ions from 2 dpa to 30 dpa, at temperatures up to 500 °C. Samples were characterized to investigate radiation tolerance. No evidence of phase precipitation, dislocation loops, or amorphization was observed up to 30 dpa, suggesting good radiation tolerance. One sample left in air for ~3 months oxidized slowly and lost structural integrity, while a sample kept in argon did not, suggesting that Be 2 C is not suitable for service in moist environments, but maintains its integrity in dry environments.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Technical Use Guidance for Engraving with a FiberMark Epilog Laser Engraver

The FiberMark Epilog Laser Engraver is useful tool having the ability to etch and mark a wide variety of metals and plastics. This laser engraver is capable of creating different marks including annealing metal, etching metal, metal polishing, and plastic marking. Annealing metal is a process in which the metal is heated to a high temperature creating a permanent oxide layer on the surface resulting in a high contrast mark. The benefit of annealing is this type of mark is created without changing the surface finish of the metal. Annealing is the best choice for marking targets used in the Pu238 program due to the high contrast mark it is easily visible throughout the production process. Metal engraving is a process in which the metal is removed from the surface by vaporization. To make a deep metal engraving multiple passes may be required particularly if the metal has a high hardness level (such as stainless steel). Metal polishing is a process in which the surface of the metal is heated quickly causing the color to change and take on a mirror-like finish. This process is best for metals that are darker or have a matte finish. Plastic marking occurs with engineered plastics which undergo a color change in the surface without the surface being damaged. The plastics that are most compatible with the laser engraver’s 1065 nm wavelength of light are PET, ABS, polycarbonate and colored Delrin.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Iraq/Afghanistan war lung injury reflects burn pits exposure

This descriptive case series retrospectively reviewed medical records from thirty-one previously healthy, war-fighting veterans who self-reported exposure to airborne hazards while serving in Iraq and Afghanistan between 2003 and the present. They all noted new-onset dyspnea, which began during deployment or as a military contractor. Twenty-one subjects underwent non-invasive pulmonary diagnostic testing, including maximum expiratory pressure (MEP) and impulse oscillometry (IOS). In addition, five soldiers received a lung biopsy; tissue results were compared to a previously published sample from a soldier in our Iraq Afghanistan War Lung Injury database and others in our database with similar exposures, including burn pits. We also reviewed civilian control samples (5) from the Stony Brook University database. Military personnel were referred to our International Center of Excellence in Deployment Health and Medical Geosciences, Donald and Barbara Zucker School of Medicine at Hofstra/Northwell under the auspices of Northwell IRB: 17-0140-FIMR Feinstein Institution for Medical Research “Clinicopathologic characteristics of Iraq Afghanistan War Lung Injury.” We retrospectively examined medical records, including exposure data, radiologic imaging, and non-invasive pulmonary function testing (MGC Diagnostic Platinum Elite Plethysmograph) using the American Thoracic Society (ATS) standard interpretation based on Morgan et al., and for a limited cohort, biopsy data. Lung tissue, when available, was examined for carbonaceous particles, polycyclic aromatic hydrocarbons (Raman spectroscopy), metals, titanium connected to iron (Brookhaven National Laboratory, National Synchrotron Light Source II, Beamline 5-ID), oxidized metals, combustion temperature, inflammatory cell accumulation and fibrosis, neutrophil extracellular traps, Sirius red, Prussian Blue, as well as polarizable crystals/particulate matter/dust. Among twenty-one previously healthy, deployable soldiers with non-invasive pulmonary diagnostic tests, post-deployment, all had severely decreased MEP values, averaging 42% predicted. These same patients concurrently demonstrated abnormal airways reactance (X5Hz) and peripheral/distal airways resistance (D5–D20%) via IOS, averaging – 1369% and 23% predicted, respectively. These tests support the concept of airways hyperresponsiveness and distal airways narrowing, respectively. Among the five soldiers biopsied, all had constrictive bronchiolitis. We detected the presence of polycyclic aromatic hydrocarbons (PAH)—which are products of incomplete combustion—in the lung tissue of all five warfighters. All also had detectable titanium and iron in the lungs. Metals were all oxidized, supporting the concept of inhaling burned metals. Combustion temperature was consistent with that of burned petrol rather than higher temperatures noted with cigarettes. All were nonsmokers. Neutrophil extracellular traps were reported in two biopsies. Compared to our prior biopsies in our Middle East deployment database, these histopathologic results are similar, since all database biopsies have constrictive bronchiolitis, one has lung fibrosis with titanium bound to iron in fixed mathematical ratios of 1:7 and demonstrated polarizable crystals. These results, particularly constrictive bronchiolitis and polarizable crystals, support the prior data of King et al. (N. Engl. J. Med. 365:222–230, 2011) Soldiers in this cohort deployed to Iraq and Afghanistan since 2003, with exposure to airborne hazards, including sandstorms, burn pits, and improvised explosive devices, are at high risk for developing chronic clinical respiratory problems, including: (1) reduction in respiratory muscle strength; (2) airways hyperresponsiveness; and (3) distal airway narrowing, which may be associated with histopathologic evidence of lung damage, reflecting inhalation of burned particles from burn pits along with particulate matter/dust. Non-invasive pulmonary diagnostic tests are a predictor of burn pit-induced lung injury

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ultrafast pre-solvated dodecane hole capture and subsequent damage of used nuclear fuel extraction ligands DEHBA, DEH i BA, HONTA, CMPO, HEH[EHP] and TBP

Here, two classes of used nuclear fuel (UNF) extraction ligands, amide (DEHBA, DEH i BA, HONTA) and organophosphorus (CMPO, HEH[EHP], TBP), were selected to study radiation induced damage at picosecond to nanosecond timescale using electron pulse radiolysis in n-dodecane (DD) and supported by quantum chemical calculations. Spectra after radiolysis of 200 mM extraction ligands were recorded in DD/0.3 M DCM. Absorption peaks at 365, 365, 400 and 387 nm in case of DEHBA, DEH i BA, HONTA and CMPO respectively are assigned to triplet excited states. Additional absorption peaks at 420, 460 and 600 nm of DEHBA, DEH i BA and HONTA respectively were identified as due to ligand radical cations. A concentration dependent absorption peak at 600 nm in the case of CMPO was observed and assigned due to a combination of CMPO˙ + , (CMPO) 2 ˙ + and possibly a radical degradation product of CMPO. Weak absorption peaks at 650 and 550 nm in case of HEH[EHP] and TBP were observed and tentatively assigned to their radical cations. A two-component DD˙ + decay in the presence of ligands was observed due to different ligand oxidation mechanisms: ultrafast capture of pre-solvated DD holes and diffusive capture of solvated DD holes. At high extraction ligand concentrations (>100 mM), the majority of DD holes were captured via the ultrafast pre-solvated pathway in <10 ps with C 37 values of 389, 401, 270, 374, 458 and 340 mM for DEHBA, DEHiBA, HONTA, CMPO, HEH[EHP] and TBP respectively. Following ultrafast capture, the remainder of DD holes became solvated and were captured with k = (2.32 ± 0.13), (1.78 ± 0.12), (1.38 ± 0.2), (0.98 ± 0.081), (1.09 ± 0.08) and (1.77 ± 0.046) × 10 10 for DEHBA, DEH i BA, HONTA, CMPO, HEH[EHP] and TBP respectively. Subsequent hole transfer from the extraction ligands˙ + to the low IP solute tri-p-tolylamine (TTA) showed only 4–16% hole transfer, most likely indicating ligand˙ + degradation in 0.9–4.6 ns.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

Deinococcus radiodurans UWO298 Dependence on Background Radiation for Optimal Growth

Ionizing radiation is a major environmental variable for cells on Earth, and so organisms have adapted to either prevent or to repair damages caused by it, primarily from the appearance and accumulation of reactive oxygen species (ROS). In this study, we measured the differential gene expression in Deinococcus radiodurans UWO298 cultures deprived of background ionizing radiation (IR) while growing 605 m underground at the Waste Isolation Pilot Plant (WIPP), reducing the dose rate from 72.1 to 0.9 nGy h –1 from control to treatment, respectively. This reduction in IR dose rate delayed the entry into the exponential phase of the IR-shielded cultures, resulting in a lower biomass accumulation for the duration of the experiment. The RNASeq-based transcriptome analysis showed the differential expression of 0.2 and 2.7% of the D. radiodurans genome after 24 and 34 h of growth in liquid culture, respectively. Gene expression regulation after 34 h was characterized by the downregulation of genes involved in folding newly synthesized and denatured/misfolded proteins, in the assimilation of nitrogen for amino acid synthesis and in the control of copper transport and homeostasis to prevent oxidative stress. We also observed the upregulation of genes coding for proteins with transport and cell wall assembly roles. These results show that D. radiodurans is sensitive to the absence of background levels of ionizing radiation and suggest that its transcriptional response is insufficient to maintain optimal growth.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Stability study of aqueous foams under high-temperature and high-pressure conditions relevant to Enhanced Geothermal Systems (EGS)

In Enhanced Geothermal System (EGS) hydraulic fracturing is carried out by injecting cold water into deep Hot Dry Rocks (HDR) under carefully controlled conditions to create new or reopen existing fractures. Water-based fracturing fluids demonstrate some challenges including immense quantity of water usage, water sensitivity of the formations, water blocking, and lack of proppant carrying capacity and transportation. Thus, an alternative is to use foam-based fracturing fluid which offers potential advantage over conventional water-based fracturing fluid such as minimum water usage, reduced wellbore damage, high proppant carrying capacity, and less environmental damage. However, foams are complex mixture of gaseous phase and liquid phase which are thermodynamically unstable at downhole conditions, and their stability can decrease over time due to liquid drainage, bubble coarsening, and coalescence. This paper shows laboratory experiments executed to study foam stability at high temperature (200°C) and high pressure (6.9MPa) conditions which simulates the geothermal environment. Foam stability was characterized by half-life of foam, which is defined as the time taken by the foam to decreases by 50% of its original height due to drainage. In this paper, two types of gaseous phases, nitrogen (N 2 ) and carbon dioxide (CO 2 ) were investigated. Also, based on successful practice of foam-based fracturing fluid in oil and gas industries, four surfactants, including Alpha olefin sulfonate (AOS), Sodium dodecyl sulfonate (SDS), Tergitol™ (NP – 40), and Cetyltrimethylammonium chloride (CTAC) at optimum concentration of 1wt.% were tested for best stability performance. In addition, different stabilizing agents including guar gum, bentonite clay, crosslinker, silicon dioxide nanoparticles (SiO 2 ), graphene oxide (GO) were also studied. Experimental results showed that N 2 foams were more stable than CO 2 foams. It was observed that foam half-life decreased with the increase in temperature. Among all the surfactants, AOS foams showed the most promising thermal stability at high temperatures. Moreover, with the addition of stabilizing agents, foam's half-life was enhanced. Stabilizing agents such as crosslinker and GO dispersion showed the most stable foams with half-life recorded at 20min and 17min, respectively, at 200°C and 6.9MPa. Finally, pressure also showed a positive effect on foam stability; with increased pressure, foam half-life was increased. Based on the experimental data, analytical models for the effect of temperature and pressure were developed, considering foam degradation is a first-order kinetic reaction that linearly depends on the foam drainage mechanism. The effect of temperature on foam half-life was studied as an exponential decay model. In this model, foam half-life is a function of drainage rate constant (D A ) and activation energy (E a ) of the foam system. The effect of pressure on foam half-life was found to obey a power-law model where an increase in pressure showed an increase in foam half-life. Furthermore, a linear relation was studied for the effect of pressure on foam activation energy and drainage rate. Then the combined effects of temperature and pressure were studied, which yielded an analytical model to predict the foam stabilities in terms of half-life for different foam compositions. In conclusion, this research indicates that with an appropriate selection of surfactants and stabilizing agents, it is possible to obtain stable foams, which could replace conventional water fracturing fluid under EGS conditions.

15 GEOTHERMAL ENERGY↗
DOE OSTI2025

Inorganic Alterations in Unconventional Shale Reservoirs: Importance of Additive and Base Fluid Chemistry

The effective development of unconventional petroleum systems requires the use of significant water resources. In an effort to reduce the consumption of freshwater resources for hydraulic fracturing, highly saline produced waters are increasingly recycled for use as a base fluid. However, there are significant knowledge gaps regarding potential water–rock interactions resulting from the introduction of produced waters and associated additives into shale reservoirs such as formation and deposition of mineral scale, which can negatively affect hydrocarbon production through wellbore restriction and damage to hydraulically generated fractures. To assess the impacts of field stimulation practices in the subsurface, a series of laboratory experiments were completed using (a) three distinct sedimentary rock formations of the Midland Basin (Texas, USA) and (b) additives with two different base fluids: municipal fresh water and clean brine. The experimental approach used relevant injection sequences and mixing ratios in specialized reactors for 3 weeks. Static pressurized experiments and nonpressurized time-resolved experiments were undertaken. The resulting solids and liquids were analyzed by using a variety of laboratory- and synchrotron-based techniques. The use of an acid spearhead (15% HCl) resulted in texturing of both clay-rich and calcareous shales, which can temporarily enhance porosity but subsequently result in mineral scale deposition. The primary matrix scale was Fe(III)-bearing phases, which occurred in all experiments regardless of base fluid chemistry. Additionally, strontium sulfate (SrSO 4 ) precipitated on shale surfaces when clean brines were used. It was concluded that clean brine was the main source of Sr 2+ species, while persulfate breaker degradation and oxidation of pyrite were the sources of SO 4 2– . Sulfate scaling was more pronounced in clay-rich shales, suggesting that Sr sorption is important for promoting celestite formation. This work demonstrates that mineral scale deposition is a complex phenomenon, whereby the type and proportions of various mineral phases are determined from reservoir alteration processes and coprecipitation of constituents from injection fluids. In conclusion, the experimental results shown here should be considered when evaluating different base fluids and additives in order to mitigate mineral precipitation in unconventional shale reservoirs, which could result in reservoir degradation.

Jew, Adam D. [SLAC National Accelerator Laboratory↗
DOE OSTI2025

Unraveling the transformation pathway of the 𝛽 to 𝛾 phase transition in Ga 2 ⁢O 3 from atomistic simulations

Defect spinel 𝛾−Ga 2 ⁢O 3 is the least stable polymorph of Ga 2 ⁢O 3 , so its frequent appearance as a structural defect within or on the surface of monoclinic 𝛽−Ga 2 ⁢O 3 remains a mystery. Through first-principles calculations, we explore potential pathways for the phase transition from 𝛽−Ga 2⁢ O 3 to 𝛾−Ga 2 ⁢O 3 , and examine two key driving forces: tensile strain and Ga deficiency. When configurational entropy contributions to phase energies are included, the 𝛾 phase becomes energetically competitive with the 𝛽 phase, with the free energy difference between these phases diminishing even further under Ga-deficient conditions. Notably, a stability crossover occurs at room temperature at high vacancy concentrations ([V$^{3−}_{Ga}$]>3%) . A simple model 𝛽 → 𝛾 transformation pathway is identified, comprising two primary reactions, that enables the formation of the 𝛾 phase via simultaneous migration of Ga atoms from tetrahedral lattice sites to octahedral interstitial positions. The transformation barriers are prohibitively large in pristine Ga 2 ⁢O 3 , but can be substantially reduced by: (1) the presence of Ga vacancies, (2) elongational strains along the crystallographic 𝑎-axis, and (3) when volumetric relaxations are possible during transformation. These results elucidate prior experimental observations, where 𝛾−Ga 2⁢ O 3 is seen on damaged surfaces or in highly 𝑛-type 𝛽−Ga 2⁢ O 3 environments, which support Ga deficiency and mechanical strain. The insights into the driving forces and mechanisms of 𝛾−Ga 2⁢ O 3 formation enhance understanding of how localized strain and nonequilibrium defect concentrations may facilitate its formation from the 𝛽 phase.

Defects↗
DOE OSTI2022

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↗