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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Core-flood Effluent and Shale Surface Chemistries in Predicting Interaction between Shale, Brine, and Reactive Fluid

We report field and laboratory observations to date indicate that the efficiency of hydraulic fracturing, as it relates to hydrocarbon recovery, depends significantly on geochemical alterations to rock surfaces that diminish accessibility by partial or total plugging of the pore and fracture networks. This is caused by mineral scale deposition such as coating of fracture surfaces with precipitates, particle migration, and/or crack closure due to dissolution under stress. In reactive flow-through experiments, mineral reactions in response to acidic fluid injection significantly reduced system porosity and core permeability. The present study focuses on changes to fluid chemistry and shale surfaces (inlet and fracture walls) resulting from shale-fluid interactions and integrating these findings for an improved estimate of transport-related consequences. The reacted shale surfaces were examined by spatially-resolved scanning electron microscopy - energy dispersive spectroscopy (SEM-EDS) analysis. Importantly, inductively coupled plasma - mass spectrometry/optical emission spectroscopy (ICP-MS/OES) was utilized to probe the chemical evolution of the core-flood effluents. The three study cores selected from the Marcellus formation represent different mineralogies and structural features. In flow-through experiments, lab-generated brine and HCl-based fracture fluid (pH=2) were injected sequentially under effective stress (up to 500 psi) at reservoir temperature (80°C). SEM-EDS results confirmed by the ICP concentration trends showed significant Fe hydroxide precipitates in clay- and pyrite-rich outcrop samples due to partial oxidation of Fe-bearing phases in the case of intrusion of low salinity water-based fluids. Porosity reduction in the MSEEL (Marcellus Shale Energy and Environmental Laboratory) carbonate-rich sample is related to compaction of cores under stress due to matrix softening with substantial dissolution, and pore-filling by hydroxides, as well as barite and salts. Despite the same fluid compositions and experimental conditions used for both MSEEL samples, barite precipitation was much more intense in the MSEEL clay-rich sample due to its greater sorption capacity and additional sulfate source as well as fissile nature with multiple lengthwise cracks. ICP tests revealed time-resolved concentration trends in produced brine and reactive fluids that in turn complemented the pre-/post-reaction SEM-EDS observations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Development of Next Generation Hierarchical Hybrid Cu-Si anode Batteries via Direct-Ink Writing Application: End of (6th) Month Report - November 2025

Sustainable renewable energy continues to be in dire need to effectively combat global warming. Emerging technology for electric vehicles/ devices remains in high demand that is not only lower in cost, more efficient, but safer in comparison to commercial materials on the market. Although first-generation lithium-ion batteries have exhibited extensive commercial application, conventional graphite no longer meets this increasing demand as an efficient anode material. Due to the fact that graphite has a subpar theoretical specific capacity (372 mAh g -1 ), thus significant limitations in rate capability (for potential faster charging at higher C-rates currently commercially available.). Alternatively, silicon has gained significant attention as a superior candidate to potentially surpass graphite. Due to silicon’s exceedingly high theoretical capacity (4,200 mAh g -1 ) in comparison to standard graphite, its abundance thus in turn it’s low-cost, in addition to exhibiting a significantly low working potential (< 0.4 V vs Li/Li + ). However, one of the main (and most detrimental) challenges is silicon’s tendency to expand in volume (> 300%) upon discharge as it begins the lithiation process. As a direct result, it causes not only for the particles to both crack and pulverize under mechanical stress as the volume continues to expand and contract during cycling. Upon assembling the cell, it needs to undergo ‘charging’ for initially discharging/ ‘activating’ the cell, otherwise commonly known as the ‘formation’ step. As a result a solid electrolyte interface (SEI) layer begins to form at the anode surface because some of the electrolyte begins to react during the formation process. However, this (SEI) layer is deemed as a ‘protective’ interlayer because in theory it prevents further reaction as the cell continues to cycle. However, due to the volume change it causes significant degradation at the interface. As cracking starts to occur at the anode surface, it results in a ‘new’ altered surface with each cycle that causes further reaction with the electrolyte as a byproduct quickly consuming active Li/ and more electrolyte. Thus, fracturing this ‘protective layer,’ causing significantly higher impedance as a result, and in turn a decline in capacity due to active Li-loss. In addition to the active material exfoliating off from the current collector, further contributing to the steady decline in capacity and overall performance. Current state of the art Si-anode batteries on the market range between a maximum content of 5-10 Si wt%. It has been previously reported Tesla has utilized SiO x -C anodes containing 5 wt% Si within their ‘Model 3/ Model X’ electric vehicles. However, more recent ‘Model 3’ vehicles have started to incorporate 10 Si wt%, in which they were able to increase their energy density upwards by approximately 30%. Recent effort has been focused on continuing to increase the wt% of Si being utilized, eventually to 100 wt% of Si, to maximize the energy density even further.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Multiscale Cryo Electron Microscopy Reveals Interfacial Degradation and Stabilization in Battery Electrodes

Electrochemical interfaces are dynamic systems, evolving based on their local environment and reactant surface structures. The electrode-electrolyte interface in Li-ion batteries can be protective, limiting parasitic reactions with the electrolyte to passivate the surface [1]. Additionally, this interphase has an impact on the Li-ion transport through that layer based on its composition, bonding environment, and thickness. These parameters are challenging to collect and may vary depending on the electrode surface site investigated relative to its spatial position in a coin cell. This study will detail a multiscale cryogenic electron microscopy approach where millimeter-scale cross-sections through the coin cell batteries were made using a cryogenic stage within a fs-laser plasma focused ion beam (laser PFIB) with complementary energy dispersive X-ray spectroscopy able to detect variations in the composition at electrode interfaces [2]. Microscale cross-sectioning and lamella sample preparation of battery electrodes was conducted at the Center for Integrated Nanotechnologies using a Ga-ion focused ion beam (FIB) with air-free and cryo-transfer [3], followed by nanoscale mapping of composition and bonding within the CEI through cryo-scanning transmission electron microscopy (cryo-STEM) electron energy loss spectroscopy [4]. This multiscale approach enabled identification of millimeter-scale features of a battery stack with visualization of degradation in electrodes such as cracks in cathode particles, gas evolution, and SEI evolution; microscale interfacial characteristics, such as heterogeneity in the SEI or barrier layer and identification of electrolyte networks to the electrode surfaces; and nanoscale measurement of the CEI thickness, mapping of transition metal bonding within the cathode particles to identify loss of active materials, and identification of beneficial electrolyte additives incorporated into the CEI structure. This multiscale approach allows for a statistical understanding of the primary mechanisms and parasitic degradation pathways that impact performance by limiting the ion transport pathways within Li+ batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2026

3D TRISO particle-explicit compact meshing

The TRI-structural ISOtropic (TRISO) layered fuel particle is a robust nuclear fuel form offering enhanced safety and performance for advanced reactor concepts, including high-temperature gas-cooled reactors and other Generation IV designs. These poppy-seed-sized particles are embedded in a graphite matrix to form fuel elements that must withstand elevated temperatures and high burn-up levels. The heterogeneous nature of these fuel elements — comprising thousands of randomly distributed TRISO particles — produces complex stress fields and thermal gradients that one- and two-dimensional models cannot accurately capture. While three-dimensional modeling has improved predictions of dimensional changes, internal pressure buildup, and fission product transport under irradiation, current approaches rely on homogenized material properties that are known to have considerable divergence from experimental observations. This work presents a methodology for optimized random packing of TRISO fuel compacts and full three-dimensional mesh generation within the BISON fuel performance code, with each particle coating layer individually discretized. The resulting mesh was demonstrated through heat conduction simulations under representative in-reactor operating conditions, showing strong agreement with expected behavior. This capability enables detailed analysis of particle-to-particle interactions, matrix cracking mechanisms, and the statistical distribution of coating layer failures — all of which directly govern fuel performance and safety margins.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Fractal breakage of porous carbonate sand particles: Microstructures and mechanisms

In situ, three-dimensional (3D) characterizations of particle breakage in porous carbonate sands are presented, for the first time, with synchrotron-based micro computed tomography. Evolution of grain-scale characteristics are identified and quantified via elaborate image processing and topology analyses. The sequential 3D images reveal distinctly different fracture mechanisms for carbonate sands from silica sands. The angular shape of carbonate sand particles facilitates bending fracture, and particles with a lower sphericity and a higher porosity are more prone to break. 3D crack networks extracted from fractured particles imply considerable cleavage along initial pores. The fractal dimension of crack networks increases with external loading due to crack branching via cleavage. The resultant fragment size distribution also appears fractal and the fractal feature is valid down to the breakage limit of calcium carbonate. Crack propagation along the initial pores reduces the energy barrier for particle breakage and thus fracture strength of particles

Carbonate sands↗
DOE OSTI2020

Effect of copper content on the tensile elongation of Al–Cu–Mn–Zr alloys: Experiments and finite element simulations

Microstructures of cast aluminum alloys used in automotive engine applications often consist of intermetallic particles that can impact the tensile elongation of these alloys. Here in this paper, we investigate the effect of intermetallic grain boundary particles on tensile elongation by fabricating a series of alloys with Cu content varying between 6.0 - 9.0 wt% in cast Al–Cu–Mn–Zr (ACMZ) type compositions. The tensile elongation of as-aged ACMZ alloys decreases monotonically with increase in Cu content. While the microstructure within the grains and yield stress of the alloy remains invariant with Cu content, the decrease in tensile elongation correlates well with increase in the size and volume fraction of grain boundary particles. Microstructural observations are combined with finite element simulations to explain the trend in tensile elongation with changing Cu content. Crack initiation is found to occur by brittle fracture of the grain boundary particles. Increase in particle size promotes crack initiation by reduction in size dependent particle fracture strength. Lower inter-particle spacing at higher particle volume fraction further facilitates crack initiation by increasing stress within the particles caused by the interaction between stress fields of neighboring particles. Increase in particle volume fraction also accelerates crack propagation through the formation of macro shear zones in the microstructure. The increase in Cu content of cast ACMZ alloys, therefore, decreases tensile elongation by promoting both crack initiation and crack propagation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

BISON Simulation Development for ALD Coated Particles (Progress Report, FY21)

Argonne has on ongoing effort to perform atomic layer deposition coatings on micron-scale fuel particles. Initial results showed cracking of the coating layer above a specific coating thickness, which motived the development of a BISON model for the coated particle system to help explain the behavior. This report describes the initial development of the BISON model, the materials models used, and the conditions used in the simulation. A 2D model has been developed, with sensitivity studies performed on several key parameters. Based on the 2D model results, and 3D model was also developed, with results from all calculations described. First principles calculations were also performed on the fuel/coating interface to help describe the observed behavior. Potential future activities are also described.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Enhancing Lithium-Ion Battery Aging Simulations: Coupling a High-Resolution, 3D, Grain-Scale Electromechanical Model to a Single-Particle Model

One of the main goals in modeling lithium-ion batteries is to improve/predict longevity and resilience of new chemistries. Unfortunately, this requires simulation of thousands of charge/discharge cycles, which can be rather time consuming depending on the fidelity of the simulation. The purpose of this talk is to discuss a new modeling framework that couples a high-resolution, continuous damage model (CDM) to a single particle model (SPM) resulting in a good combination of speed and fidelity. In previous work, a 3D, continuum-level chemo-mechanical model was developed to investigate cracking within a single cathode particle comprised of hundreds to thousands of randomly oriented grains. The CDM predicted that particle fracture is primarily due to non-ideal grain interactions with slight dependence on high-rate charge demands. Essentially, when neighboring grains were misaligned, they expanded different rates relative to one another leading to high stresses and ultimately the formation of intraparticle cracks. The model predicted that small particles with large grains develop significantly less damage than larger particles with small grains. Finally, the model predicted most of the chemo-mechanical damage accumulates in the first charge after formation. This chemo-mechanical "damage saturation" effect indicated that initial particle fracture occurs within the first few cycles, while long-term cathode degradation is not solely chemo-mechanically induced. This led to a need for simulating fatigue-like mechanism that degrade the battery over longer time scales. In order to reach the time scales, need to resolve fatigue-like degradation, the CDM needs to be complemented by a faster model. Therefore, recent efforts have been focused on using results from the CDM to inform parameters within the SPM. These parameters are homogenization factors that are associated with diffusion, particle radius, and/or exchange current density. By coupling the CDM to the SPM, the aging simulation is broken up into two domains: short-term and long-term degradation. The short-term degradation occurs over a single cycle and is handled by the CDM due of its high fidelity, but relatively expensive computational cost. Such mechanism include break-in crack caused by mismatches in grain orientation. The long-term degradation occurs over tens of cycles and is handled by the SPM due it's computational efficiency. Most of the fatigue-like mechanism fall into this category. The eventual goal of this modeling framework is to upscale to a psudo-2D model allowing for full electrode simulation, which are informed by high-fidelity grain-scale simulations.

electrochemistry↗
DOE OSTI2022

Quantifying the Impact of Charge Rate and Number of Cycles on Structural Degeneration of Li-Ion Battery Electrodes

A quantitative link between crack evolution in lithium-ion positive electrodes and the degrading performance on cells is not yet well established nor is any single technique capable of doing so widely available. Here, we demonstrate a widely accessible high-throughput approach to quantifying crack evolution within electrodes. The approach applies super-resolution scanning electron microscopy (SEM) imaging of cross-sectioned NMC532 electrodes, followed by segmentation and quantification of crack features. Crack properties such as crack intensity, crack width and length are quantified as a function of charge rate (1C, 6C, and 9C) and cycle number (25, 225, and 600 cycles). Hundreds of particles are characterized for statistical confidence in the quantitative crack measurements. The data on crack evolution is compared to electrochemical data from full cells and half cells with the NMC532 positive electrodes. We show that while crack evolution strongly correlates with capacity fade in the first 25 cycles, it does not correlate well for the following hundreds of cycles indicating that cracking may not be the dominant cause of capacity fade throughout the cycle-life of cells.

25 ENERGY STORAGE↗
DOE OSTI2023

Fission gas retention of densely packed uranium carbonitride tristructural-isotropic fuel particles in a 3D printed SiC matrix

The Transformational Challenge Reactor (TCR) fuel form was designed to contain large, densely packed uranium carbonitride (UCN) tristructural-isotropic (TRISO) fuel particles within a 3D printed SiC matrix, increasing the uranium density compared to conventional TRISO fuel forms and offering full geometric freedom for core design. Here, this work summarizes initial low-burnup, high-power irradiation testing of TCR fuel materials, including loose UCN TRISO particles and integral fuel compacts with ~55% TRISO particles by volume, to evaluate fission gas retention. Fission gasses were fully retained in all loose particle tests and in integral compacts irradiated at low (<250 °C) surface temperatures. Initial testing at higher (~700–750 °C) fuel surface temperatures showed fission gas release (FGR) and complete fracture of three compacts, but no FGR was observed in later high temperature tests (~300–750 °C) of both fueled compacts and loose TRISO particles. Calculated thermal stresses in the failed compacts were far less than the measured strength of the SiC matrix and the stresses in some failed compacts were less than those in compacts that did not show FGR. Thermal stress-induced matrix cracks also would not cause complete fracture because the tensile stresses transition to compression in the higher temperature regions. Therefore, fuel failure was likely not caused by thermal stresses and may have been related to leakage currents from the electrical heaters and erratic fuel surface temperatures that were only observed in the test for which failure was observed. In any case, the matrix cracks propagated through the coatings of TRISO particles located in the high-density matrix regions on the peripheries of the compacts, resulting in measurable fission gas release. The discussion focuses on the importance of understanding matrix density distributions and the particle-matrix interface properties to prevent matrix cracks from causing TRISO particle failures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Investigation of Solid Particle Reactors for Nonoxidative Dehydrogenation of Ethane: Toward Solar Thermal Ethylene Production

Concentrating solar power plants can generate renewable heat at temperatures well above those of most industrial processes. Ceramic particles irradiated with concentrated sunlight can store high-quality sensible heat and transfer this to power generation systems. These concepts and materials hold great potential to also enable thermal processes in the chemical industry, but effective strategies for transferring heat from thermal energy storage media into chemical reactors are still under development. This present work evaluated the thermal and chemical compatibility of various solid particle media (including quartz, bauxite, and alumina particles) integrated directly into tube reactors and the subsequent effects on reactor performance for the nonoxidative dehydrogenation of ethane reaction. Empty tube reactors without loaded particles (representing conventional ethane cracking coils) showed significant heat transfer limitations as the tube diameter was scaled. The incorporation of media into the reactor significantly aided heat transfer to the gaseous ethane reactant and increased its conversion by as much as 10% at similar space velocities. Despite direct contact with hydrocarbon gases, alumina and quartz media showed negligible coke formation. Even during reaction in 100% ethane feed gas at 825 °C, the average selectivity of the coke product was only 0.57% when using the quartz media. These materials further demonstrated excellent thermal stability during subsequent reoxidation in air at 800 °C, which simulated the reheating of particles in a circulating particle solar receiver. Conversely, high rates of coke formation, with a product selectivity of 27.5%, were observed on sintered bauxite particles during the reaction, likely promoted by transition metal constituents. These particles fractured upon reoxidation due to exotherms generated from coke combustion. In conclusion, while the use of cofed steam could mitigate attrition of redox-active particles, the ability of inert metal oxide particles to efficiently transfer heat to concentrated ethane reactant gas while suppressing side reactions or degradation suggests that these media could effectively couple solar thermal plants to reactors for next-generation production of ethylene and other critical chemicals.

Hydrocarbons↗
DOE OSTI2021

Effects of short-term over-discharge cycling on the performance of commercial 21,700 lithium-ion cells and the identification of degradation modes

In this paper, short-term over-discharge cycling was performed on commercially available 21,700 lithium-ion cells to investigate its effects on cell performance; the degradation modes were also identified and analyzed in detail using both in-situ and ex-situ methods. Results show that observable capacity loss occurs when the cell is over-discharged to 112.5% depth of discharge. Moreover, the negative impact of the depth of discharge on cell performance (or cell aging) is more serious than the number of cycles, and continuous over-discharge cycling will accumulate such impact. The loss of Li inventory related to the decomposition and reformation of solid electrolyte interphase film is an important cause of the irreversible capacity loss/degradation of Li-ion cells during over-discharge cycling testing. Furthermore, the dissolution of copper current collector can greatly reduce the mechanical stability of the anode, and further, the deposition of Cu, the exfoliation and the cracking of active material particles can influence the transfer of ions and lead to the loss of Li inventory and the loss of active material within Li-ion cells. Additionally, when the depth of discharge exceeds 108.3%, deposition of Cu is observed on the ceramic-covered side of separators.

25 ENERGY STORAGE↗
DOE OSTI2020

Influence of copper content on the high temperature tensile and low cycle fatigue behavior of cast Al-Cu-Mn-Zr alloys

The relationship between low cycle fatigue (LCF) and monotonic tensile fracture strain was investigated for cast Al-Cu-Mn-Zr alloys containing 6 and 9 wt% Cu at 250 °C. The 9% Cu alloy consisted of larger size and volume fraction of brittle intermetallic grain boundary particles that fractured during tensile tests to reduce the fracture strain by 50% compared to the 6% Cu alloy. We found that LCF life was similar between the two alloys and weakly influenced by the particles. LCF life and fracture strain were poorly correlated due to the dominant influence of particles on monotonic tensile crack but not on fatigue crack.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Methods—Kintsugi Imaging of Battery Electrodes: Distinguishing Pores from the Carbon Binder Domain using Pt Deposition

The mesostructure of porous electrodes used in lithium-ion batteries strongly influences cell performance. Accurate imaging of the distribution of phases in these electrodes would allow this relationship to be better understood through simulation. However, imaging the nanoscale features in these components is challenging. While scanning electron microscopy is able to achieve the required resolution, it has well established difficulties imaging porous media. This is because the flat imaging planes prepared using focused ion beam milling will intersect with the pores, which makes the images hard to interpret as the inside walls of the pores are observed. It is common to infiltrate porous media with resin prior to imaging to help resolve this issue, but both the nanoscale porosity and the chemical similarity of the resins to the battery materials undermine the utility of this approach for most electrodes. In this study, a technique is demonstrated which uses in situ infiltration of platinum to fill the pores and thus enhance their contrast during imaging. Reminiscent of the Japanese art of repairing cracked ceramics with precious metals, this technique is referred to as the kintsugi method. The images resulting from applying this technique to a conventional porous cathode are presented and then segmented using a multi-channel convolutional method. We show that while some cracks in active material particles were empty, others appear to be filled (perhaps with the carbon binder phase), which will have implications for the rate performance of the cell. Energy dispersive X-ray spectroscopy was used to validate the distribution of phases resulting from image analysis, which also suggested a graded distribution of the binder relative to the carbon additive. The equipment required to use the kintsugi method is commonly available in major research facilities and so we hope that this method will be rapidly adopted to improve the imaging of electrode materials and porous media in general.

25 ENERGY STORAGE↗
DOE OSTI2022

Exposed Kernel Heating Tests

Presentation on cracked AGR-2 TRISO particles and AGR-3/4 compacts subjected to FACS tests with and without prior reirradiation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

A hydride model for solid and liquid cerium ejecta particles

Cerium ejecta particles form after a shock wave impacts a cerium plate with a rough surface or prescribed surface perturbation. When these particles are ejected into hydrogen or deuterium gas the material reacts exothermically and raises the temperature of the particle. Two models are developed to capture the heat and mass transfer that occurs during this process. One model assumes that for larger solid ejecta particles, the loss of mass is negligible while for smaller liquid ejecta particles, the loss of mass during reaction is accounted for. The loss of mass is assumed to occur from the hydride layer being extremely brittle and the fact that it will be relatively easy for the hydride material on the outside of the particle to go into tension, crack and flake off. The model is tested by performing simulations similar to the original experiments that motivated the development of these models and comparing the particle temperatures. While the model is able to capture some general features of the flowfield, inaccuracies clearly exist that must be addressed and the results underscore the need for more isolated experiments where fewer assumptions and physical processes are present simultaneously.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Microstructure Scale Lithium-Ion Battery Modeling: Part III. When and Where Lithium Plating Occurs and its Correlation with the Electrode Microstructure

Li-ion battery performance and degradation are closely related to the cell’s underlying electrode microstructure. Electrode microstructures are typically characterized with volume-averaged properties that neglect the impact of local heterogeneities. However, local heterogeneities create hot spots that can trigger degradation onset. Herein, a microstructure scale electrochemical model is used to investigate the impact of microstructure heterogeneity on lithium plating. The model predicts lithium plating is not uniform, even when considering a relatively small portion of the electrode (a cross-sectional area of 154×144 µm 2 ), preferring to plate on larger particles as compared to smaller particles. While local heterogeneities control where plating occurs, the model predicts that volume-averaged properties control when plating occurs. Additionally, the model predicts that the active material specific surface area has a linear relationship with the plating onset. However, the linear relationship between increased active material surface area and delayed plating response appears to be sensitive to the microstructure feature used to increase the active interface area. Here, a comparative case-study is explored where the specific surface area is increased by either reducing the active material particle diameter, adding open-porosity cracks, or increasing the active material surface roughness. The model predicts that increasing the specific surface area by reducing the active material particle diameter is the most effective strategy for delaying lithium plating. At 6C, reducing particle size is shown to be 3 and 20 times more effective than, respectively, adding open-porosity cracks and increasing surface roughness. A dual-layer electrode architecture combining gradations both for average properties and uniformities is eventually proposed to improve homogeneous material utilization and reduce degradation at high charge rates.

25 ENERGY STORAGE↗