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At least 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Highly Stable and Conductive 1,3‐Dioxolane/Hydrocarbon Based Electrolyte Solvent for Advanced Lithium‐Sulfur Batteries

Abstract Developing effective electrolytes is crucial for boosting the performance of Lithium‐Sulfur (LiS) rechargeable battery. Recent improvements in electrolyte formulations have enhanced cyclability by increasing electrochemical stability at the electrode interfaces. However, achieving both high ionic conductivity (σ) and stability at these interfaces simultaneously remains a significant challenge. In this study, we utilized a strategy to suppress polysulfide dissolution by employing a mixture of 1,3‐dioxolane (DOL) and hydrocarbon solvents with lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) electrolyte salt. Compared to the conventional electrolyte solution, which is 1 M LiTFSI salt in a 50/50 vol % mixture of DOL and dimethoxy ethane (DME), the LiTFSI electrolyte with DOL/hydrocarbon solvents demonstrate better cycling stability, compatibility with the Li‐metal anode, and a high specific discharge capacity (Csp). Among the various DOL/hydrocarbon and LiTFSI electrolyte salts, the combination of DOL and n‐hexane, a linear hydrocarbon, with LiTFSI electrolyte salt, (DnH40LiTFSI) exhibits remarkable σ (6.5×10 −3 S/cm at 30 °C), compatibility with the Li‐metal anode, an initial Csp of ca. 1264 mAh/g, cycling stability (Csp and Coulombic efficiency are 811 mAh/g and 98.09 % after 120 cycles) at 0.1 C by forming a good protective layer on the Li‐metal surface and preventing polysulfide dissolution.

Ahmed, Faiz↗
DOE OSTI2018

Li-rich Li[Li1/6Fe1/6Ni1/6Mn1/2]O2 (LFNMO) Cathodes: Atomic Scale Insight on the Mechanisms of Cycling Decay and of the Improvement due to Cobalt Phosphate Surface Modification

Lithium-rich Li[Li1/6Fe1/6Ni1/6Mn1/2]O2(0.4Li2MnO3-0.6LiFe1/3Ni1/3Mn1/3O2, LFNMO) is a new member of the xLi2MnO3·(1-x)LiMO2 family of high capacity - high voltage LIB cathodes. Unfortunately, it suffers from the severe degradation during cycling both in terms of reversible capacity and operating voltage. We are the first to document the corresponding degradation occurring in LFNMO at an atomic scale using aberration- corrected high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) , as well as tracing the elemental crossover to the Li metal anode using XPS. We also demonstrate that a phosphate coating significantly boosts LFNMO cycling stability and rate capability. Due to cycling, the unmodified LFNMO undergoes extensive elemental dissolution (especially Mn) and O loss, forming Kirkendall-type voids. The associated structural degradation is from the as-synthesized R-3m layered structure to a disordered rock-salt phase. Prior to cycling, the phosphate coating shares the crystallography of the parent material. During cycling, a 2-3 nm thick disordered Co-based rock-salt structure is formed on the Mod-LFNMO surface, while the bulk material retains R-3m crystallography. Electrochemical impedance spectroscopy (EIS) analysis highlights how the phosphide treatment stabilizes the charge transfer resistance (RCT), the CEI resistance (RCEI), and the lithium ion diffusion coefficient (DLi). XPS analysis demonstrates that the coating also reduces the amount of cross-over Mn, Fe and especially Ni deposited on the Li metal anode, which is expected to lead to a more stable SEI layer during cycling. These combined cathode - anode findings significantly advance the microstructural design principles for next generation Li-rich cathode materials and coatings.

: high voltage cathode, Li - and Mn - rich cathode↗
DOE OSTI2019

Chemical durability of glasses

The chemical durability of silicate glasses has long been studied for many applications, in particular when glasses are subjected to environmental weathering and aqueous corrosion. Typical applications include optical instruments, glass vessels, radioactive waste confinement, and bone reparation. Glass corrosion involves ion exchange, water diffusion, network dissolution-recondensation, and secondary phase precipitation. These reactions may impact, among other things, the release of contaminants from waste glasses, and the glass mechanical, optical and catalytic properties. The glass corrosion mechanisms and alteration product formation have been well studied as a function of many environmental parameters (temperature, pH, water composition, etc.). The present chapter describes the general phenomena behind glass corrosion and details glass dissolution in aqueous conditions on one hand and glass vapor hydration on the other hand. The latter phenomenon has not received the same level of attention in the literature relative to the corrosion in aqueous solutions. Research and Development needs, in particular in complex systems such as radioactive waste geological repositories, are discussed in the conclusion of the chapter.

Abdelouas, Abdesselam↗
DOE OSTI2025

Speciation and diffusive dynamics in hydrated grain boundaries of complex oxide Gd2Ti2O7

Abstract Grain boundaries in polycrystalline materials significantly affect their properties, such as ionic transport, corrosion, and chemical durability. The pyrochlore compound (Gd 2 Ti 2 O 7 ) is employed as a model for complex oxides and is known for its diverse applications, including nuclear waste immobilization. Density functional theory-based first-principles molecular dynamics simulations were performed at different temperatures on the hydrated grain boundary system. The results show extensive transformations within the grain boundaries among hydrous water species (OH − , H 2 O, and H 3 O + ). The temperature dependence of self-diffusion coefficients follows Arrhenius behavior, with an activation energy of 35.9 kJ/mol for hydrogen and 46.3 kJ/mol for oxygen. The lifetime of OH − is about three to four times longer than that of H 2 O at temperatures from 800 to 2100 K, suggesting the greater stability of OH − over H 2 O, a unique characteristic of the grain boundaries. The estimated lifetime of the hydrous species decreases as the temperature increases, with an activation energy of 9.9 kJ/mol for OH − and 13.4 kJ/mol for H 2 O. While Gd 3 + is more mobile than Ti 4+ , both the Gd 3 + and Ti 4+ cations are orders of magnitude less mobile than the water species. The results suggest that water species are much more mobile within grain boundaries than in the bulk crystal and have the potential to penetrate deep into polycrystalline materials through grain boundaries, leading to grain boundary degradation and dissolution. The different mobilities of cations in complex oxides can lead to leaching of certain cations and incongruent dissolution during the chemical weathering of Earth and industrial materials.

B. Ghosh, Dipta↗
DOE OSTI2022

Microscale THMC Modeling of Pressure Solution in Salt Rock: Impacts of Geometry and Temperature

Abstract Pressure solution, a mechanism that involves tight coupling between the geometry and thermal-hydro-mechanical-chemical (THMC) processes, plays an important role in diagenesis. In this study, we make the first attempt to conduct microscale THMC modeling to understand and quantify the impacts of geometry and temperature on pressure solution, taking natural salt rock as an example. This modeling capability is achieved by expanding a novel MC code that we developed previously (Hu et al. J Geophys Res: Solid Earth 126:e2021JB023112, 2021) to include temperature effects. We first conduct a simulation of an example that involves a single brine inclusion within a single halite grain and find that the temperature impact is limited for that case. We then extract geometry from an image of a natural salt rock and conduct simulations with different cases: (A) only temperature and no stress, (B) only stress and no temperature, and (C) with both stress and temperature. These different cases result in quite different phenomena. In case A, dissolution and precipitation occur across the entire system due to isolated pore space reaching a localized mass balance between dissolution, precipitation, and diffusion. In case B, intense geometric features (e.g., major asperities, inclusions) in one area undergo stress concentration, thus dominating pressure solution in that area. In case C, pressure solution is spread out at contacting highly stressed geometric features close to the hotter side. We conclude that geometric features dominate stress distribution, thus dominating pressure solution in a natural salt rock that may be affected by the temperature if a sufficient temperature gradient is applied.

58 GEOSCIENCES↗
DOE OSTI2013

Shallow groundwater and soil chemistry response to 3 years of subsurface drip irrigation using coalbed-methane-produced water

Disposal of produced waters, pumped to the surface as part of coalbed methane (CBM) development, is a significant environmental issue in the Wyoming portion of the Powder River Basin, USA. High sodium adsorption ratios (SAR) of the waters could degrade agricultural land, especially if directly applied to the soil surface. One method of disposing of CBM water, while deriving beneficial use, is subsurface drip irrigation (SDI), where acidified CBM waters are applied to alfalfa fields year-round via tubing buried 0.92 m deep. Effects of the method were studied on an alluvial terrace with a relatively shallow depth to water table (~3 m). Excess irrigation water caused the water table to rise, even temporarily reaching the depth of drip tubing. The rise corresponded to increased salinity in some monitoring wells. Three factors appeared to drive increased groundwater salinity: (1) CBM solutes, concentrated by evapotranspiration; (2) gypsum dissolution, apparently enhanced by cation exchange; and (3) dissolution of native Na–Mg–SO{sub 4} salts more soluble than gypsum. Irrigation with high SAR (24) water has increased soil saturated paste SAR up to 15 near the drip tubing. Importantly though, little change in SAR has occurred at the surface.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2018

Hydrogeochemical characteristics and sources of salinity of the springs near Wenquanzhen in the eastern Sichuan Basin, China

Natural springs have the potential to provide important information on hydrogeochemical processes within aquifers. This study used traditional and classic technical methods and procedures to determine the characteristics and evolution of springs to gain further knowledge on the differences between hot saline springs and cold fresh springs. In a short river segment near Wenquanzhen in the eastern Sichuan Basin, southwest China, several natural springs coexist with total dissolved solids (TDS) ranging from less than 1 to 15 g/L and temperatures from 15 to 40 °C. The springs emanate from the outcropping Lower and Middle Triassic carbonates in the river valley cutting the core of an anticline. The cold springs are of Cl·HCO{sub 3}-Na·Ca and Cl·SO{sub 4}-Na types, and the hot saline springs are mainly of Cl-Na type. The chemistry of the springs has undergone some changes with time. The stable hydrogen and oxygen isotopes indicate that the spring waters are of a meteoric origin. The salinity of the springs originates from dissolution of minerals, including halite, gypsum, calcite and dolomite. The evolution of the springs involves the following mechanisms: the groundwater receives recharge from infiltration of precipitation, then undergoes deep circulation in the core of the anticline (incongruent dissolution of the salt-bearing strata occurs), and emerges in the river valley in the form of hot springs with high TDS. Groundwater also undergoes shallow circulation in the northern and southern flanks of the anticline and appears in the river valley in the form of cold springs with low TDS.

58 GEOSCIENCES↗
DOE OSTI2019

Quantitative Analysis of Micro-structural Changes in a Bituminous Coal After Exposure to Supercritical CO{sub 2} and Water

High-volatile bituminous coal samples were reacted in deionized water with supercritical CO{sub 2} (ScCO{sub 2}–water) under simulated in situ pressure and temperature conditions (8 MPa and 40 °C) in unconfined stress state for 14 days, in order to characterize potential CO{sub 2}–water–coal reactions. Micro-structural changes were identified pre- and post-experiment using X-ray powder diffraction (XRD) analysis for powdered coal (mineralogical changes), optical microscopy and scanning electron microscopy (SEM) for polished thin sections (surface feature changes) and micro-CT scanning for a small core (porosity and permeability changes). XRD analysis revealed that carbonic acid leaches out mineral matters in coal, including carbonates (calcite) and silicate minerals (albite, illite and kaolinite). Optical microscopy, SEM and CT images confirmed that the interaction of coal with ScCO{sub 2}–water causes an abundance of micro-cracks to open or propagate in unconfined coal samples. Most micro-cracks preferably propagated along maceral–mineral and maceral–maceral interfaces, which demonstrates that the micro-cracking was caused by differential swelling of different coal lithotypes. Wormhole formation was observed in coal caused by mineral dissolution and hydrocarbon mobilization, which significantly increases coal porosity compared with swelling-induced cracking. 3-D pore network models extracted from CT images show that ScCO{sub 2}–water treatment enlarges the pore and throat size, increases the numbers of pores and throats and improves pore network connectivity. Overall, CO{sub 2}–water–coal interactions under unconfined conditions enhance coal porosity, connectivity and permeability, which can be attributed to the combined effect of micro-cracking, mineral dissolution and hydrocarbon mobilization.

58 GEOSCIENCES↗
DOE OSTI2025

Assessing Stainless Steel Compatibility in Flowing FLiBe Salt

To address the considerable interest in LiF-BeF 2 (FLiBe) compatibility for fission and fusion reactor applications, static and flowing compatibility experiments were conducted to assess the compatibility with type 316H stainless steel. In static testing at 550° and 650 °C, small mass changes were measured and posttest characterization of the FLiBe showed increased levels of Fe, Cr, Ni and Mn in the salt. Adding Be in the static salt test reduced the dissolution of Fe and Ni. Further, an initial assessment of mass transfer in flowing FLiBe without a Be addition was conducted using a monometallic 316H thermal convection loop (TCL) operated for 1000 h with a peak temperature of 650 °C. Similar to prior results in flowing FLiNaK salt, the 316H specimens exhibited small mass losses in the hot leg. Posttest characterization of the 316H specimens suggested Cr surface depletion in the hot and cold legs and possibly Fe deposition in the cold leg. To further understand this behavior, Cr and Fe dissolution was measured in static FLiBe at 550–650 °C.

316H stainless steel↗
DOE OSTI2018

Microstructure-Property Correlations in Fiber Laser Welded Nb-Ti Microalloyed C-Mn Steel

Mechanical Performance of traditional gas-shielded arc welded joints of 700 MPa grade microalloyed C-Mn steel cannot meet service requirements. Laser welding, with its characteristic high energy density, is known to improve the welding performance of experimental steels. In the present study, Nb-Ti microalloyed steel with a thickness of 4.5 mm was welded using a 4 kW fiber laser. The microstructure, precipitation, and mechanical properties of the welded joints were studied. The hardness and tensile strength of the welded joints were higher than those of the base metal (BM). The microstructure of the fusion zone (FZ) and coarse grain heat affected zone (CGHAZ) was lath martensite (LM), while the microstructure of the fine grain HAZ and mixed grain HAZ consisted of ferrite and martensite/austenite islands. Although LM was observed in both the FZ and CGHAZ, the hardness and calculated tensile strength of the FZ were lower than those of the CGHAZ, due to a reduction in solid solution strengthening by element loss and the dissolution of high-hardness precipitates in FZ. Most precipitates such as [(Nb,Ti)C and (Nb,Ti)(C,N)] that were present in the BM were dissolved, which led to an increase in C and N in solid solution in the FZ. Thus, the elastic modulus of the FZ was higher than that of the BM. Similarly, the elastic modulus of the CGHAZ was higher than that of the BM due to the segregation of C and N atoms during the welding process. The toughness of the FZ was superior to that of the BM, and the toughness of the HAZ approached 91% of that of the BM. The change in toughness primarily depended on the microstructural refinement, the increase in the fraction of grains with high misorientation, the residual austenite in the FZ and CGHAZ, and the dissolution of coarse precipitates.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Microstructure Evolution and Mechanical Properties of Keyhole Repair Welds in AA 2219-T851 Using Refill Friction Stir Spot Welding

The search for a suitable friction-based keyhole repair technique that fulfills the requirements for high-quality repair welds has become an important research topic, especially for aerospace applications. In order to provide and analyze an universal keyhole repair method for lightweight metals, refill friction stir spot welding is applied to through-hole repairs in 3- and 6-mm-thick sheets of precipitate hardening AA 2219-T851. Keyholes with a diameter of 7.5 mm were repair welded achieving a defect-free microstructure. The correlation between the microstructural evolution imposed by the repair process and the resulting mechanical properties is shown. A comprehensive analysis of the precipitate evolution in peak-aged AA 2219 during RFSSW is presented. Thermal cycle measurements revealed high heating rates and peak temperatures of up to 520 °C in the weld center. The thermal cycle caused mainly dissolution and minor equilibrium phase formation in the stirred zone. In the HAZ, overaging of the strengthening precipitates dominates with minor dissolution and equilibrium phase formation only in the direct proximity of the SZ. Microstructural analysis revealed typical weld zone formation with inhomogeneous grain size distribution in the SZ. The resulting mechanical properties are dominated by an inhomogeneous hardness distribution with lowest hardness in the TMAZ at 5 mm from the center of the weld. During tensile loading main yielding and the final fracture occur in the area of lowest strength. Tensile testing showed yield strength of 40 to 46% and UTS of 28 to 25% below BM values in 3- and 6-mm-thick sheets, respectively. The sheet thickness and post-weld natural aging were found to influence the mechanical properties of the weld significantly.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Effect of Microstructure of X-120 Steel on CO{sub 2} Corrosion Inhibition by 2-Mercaptobenzimidazole

The use of 2-mercaptobenzimidazole (2MBI) as corrosion inhibitor for API X-120 pipeline with two different microstructures in a CO{sub 2}-saturated 3.5% NaCl solution has been investigated. One microstructure was predominantly martensitic and bainitic (steel A), whereas the second one was mainly ferritic (steel B). It was found that 2MBI behaved as a mixed type of corrosion inhibitor and it changed the corrosion-controlled mechanism. In the uninhibited solution, steel A had a dissolution rate higher than steel B. However, in the presence of inhibitor, dissolution rate for steel A was lower than that for B because the film-formed inhibitor is adsorbed in a better way for steel A which has smaller precipitates distributed in a more homogeneous way than that for steel B.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Effect of AC Current Density on the Stress Corrosion Cracking Behavior and Mechanism of E690 High-Strength Steel in Simulated Seawater

In this work, we studied the impact of alternating current (AC) density on the stress corrosion cracking (SCC) behavior and mechanism of E690 high-strength steel in simulated seawater with electrochemical measurements, U-bend immersion tests and slow strain rate tensile tests. Results demonstrate that AC enhances both anodic and cathodic processes, especially localized anodic dissolution and hydrogen evolution, which manifests as the increase in i{sub corr} with AC current density rising. Therefore, AC leads to higher SCC susceptibility. Accordingly, SCC is dominated by anodic dissolution (AD) at low AC current density while in a mixed control of AD and hydrogen embrittlement (HE) at high AC current density as a result of increasing hydrogen concentration. Besides, 50 A/m{sup 2} corresponds to the threshold hydrogen concentration of the “hydrogen-induced plasticity to HE” transformation, which is due to the different interactions of dislocation and hydrogen.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Manufacturing Oxide Dispersion-Strengthened (ODS) Steel Fuel Cladding Tubes Using the Cold Spray Process

The cold spray materials deposition process has been explored for manufacturing oxide dispersion-strengthened (ODS) steel fuel cladding tubes. Gas-atomized 14YWT ODS steel powder was used as the feedstock material. A parametric investigation of the cold spray process involving substrate materials of various hardnesses, gas preheat temperatures, and carrier gas compositions was performed to gain the highest quality deposit. The high-velocity impact of the powder on the substrate led to dissolution of discrete oxide nanoparticles, which subsequently reprecipitated during postdeposition annealing at high temperatures. The tubes were manufactured by deposition on an Al-alloy mandrel substrate and subsequent chemical dissolution of the substrate. A 204-mm-long and 1-mm-thick ODS steel cladding tube was successfully manufactured. The grain growth and distribution of oxide nanoparticles in ferritic steel matrix were identified at elevated temperatures. In general, the cold spray process holds considerable promise for rapid, cost-effective manufacturing of ODS steel cladding tubes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Establishing a Design Strategy for Corrosion Resistant Structural Materials in Molten Salt Technologies

To address the gap in material design strategies for structural components in molten salt-powered technologies, the current work aimed to identify key parameters governing corrosion induced degradation of materials during exposures in molten halide salts. The applicability of the data on dissolution rates of pure metals (e.g., Cr) in a given molten salt to enable predictions of corrosion behavior of multicomponent binary and ternary Fe-based model and Ni-based commercial alloys isothermally exposed in the purified KCl-MgCl 2 in quartz capsules at 700 and 800°C was evaluated. The influence of alloy chemistry on initial dissolution rates and the consequent impact on the time-dependent corrosion induced microstructural evolution in the alloy subsurface was predicted with a coupled thermodynamic-kinetic model. Finally, the model was well able to predict the Cr depletion in all investigated alloys demonstrating the ability of the proposed approach to enable a unique design strategy for structural materials in molten salts.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Heterogeneous 3D Morphological Evolution of Ni Microparticles in Molten Salts: Visualized by Operando Synchrotron X-ray Nano-tomography

Ni-based superalloys are promising materials for high-temperature molten salt (MS) energy generation and storage. Studying morphological and chemical evolution of pure Ni in MS provides fundamental knowledge for MS technologies and corrosion mitigation. Here, in this study, real-time 3D morphological changes of Ni microparticles in molten KCl-MgCl 2 were studied by operando synchrotron X-ray nano-tomography at 700°C. Rapid Ni particle agglomeration occurred, without significant chemical reactions, such as oxide or chloride formation. The morphological growth evolved differently from classical coarsening or sintering behaviors and occurred nonuniformly, with other regions showing slight dissolution of Ni. Ni nanoparticles were found to be dispersed in many areas of the samples, either from microparticle dissolution or other radiation-induced nanoparticle formation mechanisms. This study discusses important factors, i.e., thermal gradient, amounts of salt and metals, and radiation effect, that influence morphological changes of materials in MS, critical for fundamental understanding of material–MS interactions as well as for practical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Assessment of shallow aquifer remediation capacity under different groundwater management conditions in CGS field

Because of unknown faults and fractures in the overlying rock, CO 2 stored deep underground may move upward, and the intrusion may impact shallow groundwater quality. After leakage of CO 2 has ceased, the affected aquifer may show remediation capacity under natural conditions and injections and extractions. Here, the reactive transport modeling software TOUGHREACT was used to simulate the remediation capacity of a study aquifer. The simulation results show that the intrusion of leaked CO 2 would decrease the pH of the target aquifer and trigger the dissolution of calcite minerals. After CO 2 leakage has ceased, the pH would increase as would the concentration of Ca because of the dissolution of calcite along the flow path. Scenario simulation results of amelioration of groundwater quality by water injection and extraction show that single injection is the best option and a combination approach of injection and extraction could control the range of the affected area. The pH value should not be regarded as the single indicator for remediation capacity assessment. Parameter sensitive analysis results show that the rates of injection and extraction affect the repair results significantly.

58 GEOSCIENCES↗
DOE OSTI2016

Inorganic carbon dynamics and CO 2 flux associated with coal-mine drainage sites in Blythedale PA and Lambert WV, USA

Drainage from coal mines, where carbonate dissolution is driven by sulfuric acid, can result in a net transfer of geologically-bound carbon to the atmosphere. The flux and downstream evolution of dissolved inorganic carbon (DIC) is presented for two coal mine sites that discharge high concentrations of DIC (3.7–4.5 mM C) producing a total flux of DIC from the mine from 13 to 249 kg-C/year (18–364 metric tons of CO 2 /year). More than 65 % of the total DIC is lost via CO 2 evasion with the remaining DIC is exported downstream as dissolved species. The fate of the DIC depends upon the pH of the water which is controlled by evasion of CO 2 , the concentration of pre-existing alkalinity, carbonate precipitation and dissolution, and metal hydrolysis reactions. The CO 2 concentrations and fluxes from the study sites are comparable to those estimated from literature data for other coal mine sites in the Appalachian region. The total flux estimated from a dataset of 140 coal mines was comparable in magnitude to the CO 2 emissions from a small coal-fired power plant. The extent of CO 2 degassing from mine waters is poorly constrained because (1) flux estimates can be biased low when acid waters are excluded in alkalinity-based estimates; (2) flux estimates can be biased high if non-carbonate alkalinity is present in the mine waters; and (3) mine waters react rapidly following discharge hampering the measurement process. Lastly, the study sites presented illustrate the impact of coal mining as an anthropogenic influence on carbon cycling; however, more data are necessary to fully estimate the importance of this impact on regional scales

01 COAL, LIGNITE, AND PEAT↗