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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 55 records · Page 3

Low-Pressure Diffusion Bonding of Vanadium to Commercially Pure Titanium and Ti-6Al-4V

Modern technology increasingly requires components to be made from specific high-performance materials. To support complex multi-metal structures, a variety of techniques are required to join dissimilar metal parts with precise shapes. This study evaluates vacuum diffusion bonding as a method for joining titanium and vanadium, focusing on both pure titanium and the common alloy Ti-6Al-4V. We employ modest pressure provided by a weight and simple surface preparation to simulate the most commercially applicable process. Here, we show that Ti-6Al-4V alloy bonds readily to V, forming a continuous, clearly defined interdiffusion layer with predictable kinetics. Conversely, commercially pure Ti forms a crack-prone bond with V that fails to improve at higher bonding temperatures or longer times. We attribute this failure to the concentration of stress caused by the ß-to-α phase transformation in Ti. The contrasting bonding efficacy between pure Ti and the alloy provides insight into the crystallographic interactions that occur at the interface during bonding and cooling. These results provide surprising insight into a new method for bonding Ti alloys to V and possibly other metals that share the body-centered cubic crystal structure.

36 MATERIALS SCIENCE↗

Structural Stability of Tin-Lead Halide Perovskite Solar Cells

One of the key features that makes halide perovskite solar cells such an attractive and intensely researched photovoltaic (PV) technology, is the tunability of the bandgap of these halide perovskite materials [1], [2]. Shortly after it was established that the bandgap could be increased to 1.7-1.8 eV, investigations into the application for silicon based tandem solar cells launched. Within a few years, conversion efficiencies of up to 28 % have been reported [3]. Concurrently, the interest in commercial application of this technology emerged and have rapidly increased. Whereas there are advantages to piggy backing on an established PV technology such as silicon, efforts to develop all-perovskite tandem solar cells are of considerable interest. Partly substituting the metal cation in the ABX3 perovskite enables the low bandgap absorbers required for an all-perovskite tandem solar cell. One common approach is to partially substitute the lead with tin, however these materials often suffered from poor stability. Therefore the development of an efficient, stable mixed tin-lead perovskite is key to enabling all-perovskite tandem solar cells.

degradation↗

Renewable Thermal Energy Systems: Characterization of the Most Important Thermal Energy Applications in Buildings and Industry (Report 1)

This report is the first in a three-report series that evaluates the provision of renewable heat for industry and buildings via current and prospective renewable thermal energy system (RTES) technologies. The RTES project has undertaken initial research focused on technologies that could be suited for industrial process heat applications at different temperature levels, and, where possible, gathered performance and cost data for these technologies. This project does not directly evaluate RTES for distributed residential or commercial applications, nor does it yet include documented cases or modeling of RTES using geothermal, biomass, waste heat, renewable fuels like renewable natural gas, or hydrogen production. The three technical reports are summarized as follows: Renewable Thermal Energy Systems: Characterization of the Most Important Thermal Energy Applications in Buildings and Industry (Report 1), this report: summary of thermal demands of U.S. industry and buildings, and relevant hybrid RTES configurations; Renewable Thermal Energy Systems: Systemic Challenges and Transformational Policies (Report 2): discussion of socio-technical characteristics of RTES, innovation challenges, and supporting policies. Available at: https://www.nrel.gov/docs/fy23osti/83020.pdf; Renewable Thermal Energy Systems: Modeling Developments and Future Directions (Report 3): Energy yield and performance modeling of RTES, techno-economic analysis via case studies, and proposed development of a user decision support tool. Available at: https://www.nrel.gov/docs/fy23osti/83021.pdf.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

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↗

Enabling Robust Compressor Operation Under Various sCO 2 Conditions at Compressor Inlet

The supercritical carbon dioxide (sCO 2 ) power cycle is one of the most investigated power conversion systems in last decade. The reason for this is its wide range of potential applications from fossil fuels (Natural gas), nuclear (Fusion, Fission), through concentrated solar power, energy storage system and waste heat recovery systems to power-to-x systems. The main advantage of the sCO 2 power cycle is very similar operation conditions, especially for the compressor, for all potential applications. Because of this the potential cost of the system can be reduced. However, the sCO 2 power cycle has still several issue that needs to address before commercial application. The current key issue is design of the primary compressor. The primary compressor is one of the key components in the sCO 2 power cycle; it operates with inlet conditions just above the critical point of CO 2 to maintain high fluid density and reduce power requirements.

14 SOLAR ENERGY↗

Achieving Thermodynamic Stability of Single-Crystal Co-Free Ni-Rich Cathode Material for High Voltage Lithium-Ion Batteries

Ni-rich layered cathode materials are progressively considered as the standard configuration of high-energy electric vehicles by virtues of their high capacity and eliminated “range anxiety.” However, the poor cyclic stability and severe cobalt supply crisis would restrain their wide commercial applicability. Here, a cost-effective single-crystal Co-free Ni-rich cathode material LiNi 0.8 Mn 0.18 Fe 0.02 O 2 (NMF), which outperforms widely commercial polycrystalline LiNi 0.83 Co 0.11 Mn 0.06 O 2 (MNCM) and single-crystal LiNi 0.83 Co 0.11 Mn 0.06 O 2 (SNCM) is reported. Surprisingly, NMF can compensate for the reversible capacity loss under the designed conditions of high-temperature and elevated-voltage, achieving a competitive energy density compared with conventional MNCM or SNCM. Further, combining operando characterizations and density functional theory calculation, it is revealed that NMF cathode with improved dynamic structure evolution largely alleviates the mechanical strain issue commonly found in Ni-rich cathode, which can reduce the formation of intragranular cracks and improve the safety performance. Consequently, this new Co-free NMF cathode can achieve a perfect equilibrium between material cost and electrochemical performance, which not only reduces the production cost by >15%, but also demonstrates excellent thermal stability and cycling performance.

25 ENERGY STORAGE↗

Advancing Continuous Manufacturing of Metal Organic Frameworks [Abstract]

InnaVenture has succeeded in developing a pilot-scale facility implementing a radically new concept for synthesis of metal-organic framework (MOF) materials based upon a patent-pending evaporative aerosolization-condensation process developed at PNNL. The successful synthesis of kilogram quantities of Ni-MOF-74 in InnaVenture’s facility represents a major step in the advancement of MOFs from being novelty materials to industrial adsorbents. Using this approach, fifteen kilograms of Ni-MOF-74 were synthesized for use in a demonstration adsorption chiller developed for the U.S. Navy. However, the evaporative condensation method for MOF synthesis has so far only been demonstrated for synthesizing MOFs under conditions where the reactants are part of a single homogeneous liquid phase solvent system. For InnaVenture to expand opportunities to support broader commercial applications of MOFs and related nanoporous materials (e.g., metal-aromatic frameworks (MAFs), covalent organic frameworks (COFs)), extension of the method to heterogeneous mixed phase conditions is essential. Examples of commercially promising MOFs that require such synthesis conditions include but are not limited to MIL-101, MIL-88B, MIL-100, MOF-801, MIL-160, MOF-841, and many others. InnaVenture has also informed PNNL that they need to address problems with the low density of MOF particles being generated in their fluidized reactor system. The purpose of this effort is to address both of these challenges.

36 MATERIALS SCIENCE↗

Integrated Design of Ultradurable, Low CO 2 Alternative Binder Systems via Machine Learning

This ARPA-E project developed a machine learning tool to use in formulation design of cementitious binders for concrete having 50% less embodied CO 2 and possessing twice the durability compared to concrete based on ordinary portland cement (OPC) binders. The technical focus was on limestone/calcined clay cement (LC3), the leading replacement for OPC. Here, hierarchical machine learning (HML) was used to model the flowability, set time, strength, and durability of LC3 concrete. This methodology identifies latent variables derived from domain knowledge and empirical models that develop an accurate model for a response surface from small datasets. For the flowability metric, particle packing was a dominant factor, while strength and durability were both strongly determined by the fraction of metakaolin and the water:solids ratio. Under constraints of water:binder ratio, material performance metrics, embodied CO 2 , and cost per tonne of OPC, multi-objective optimization was used to design binders parameterized by the mineral composition replacing OPC, particle size distributions, and water:solids ratio. The trained algorithm was able to predict multiple mixes met these performance criteria, and experimental testing validated the predictions. The model demonstrated here is relevant for North America, where pure kaolin deposits are found broadly. The approach is being taken forward into commercial application by Ansatz AI, a materials informatics company founded by PI Washburn and co-PI Poczos. Through collaborations with the cement and concrete industry, and funding from SBIR programs, a commercial software will be developed in future research.

36 MATERIALS SCIENCE↗

Technoeconomic Analysis of Dye Sensitized Solar Cells (DSSCs) with WS 2 /Carbon Composite as Counter Electrode Material

Exploration of clean and renewable energy materials is necessary due to the coming energy crisis and environmental problems. Solar energy is one of the favorable energy sources because of the continuous energy reservoir and its affluence. Silicon-based solar devices are expensive due to their complicated production process, which limits this technology for urban and other commercial applications. Among the third generation of solar cells, Dye-Sensitized Solar Cells (DSSCs) have attracted widespread attention as potential cost-effective alternatives to silicon-based solar cells. In this paper, the commercializing potential of the DSSCs is investigated. A module is introduced where the materials, equipment, and distribution of direct manufacturing costs are calculated. The manufacturing costs and the Levelized Cost of Energy (LCOE) of these DSSCs for a system lifetime of 25 years were determined to be USD 22.40 per m 2 and USD 0.0438 per kWh and the module price of this technology is USD 0.18 per W and the total installed system cost is USD 0.88 per W in Kansas which suggest that this PV technology could challenge other leading PV technologies.

14 SOLAR ENERGY↗

Unconventional Highly Active and Stable Oxygen Reduction Catalysts Informed by Computational Design Strategies

Abstract Discovering and engineering new materials with fast oxygen surface exchange kinetics and robust long‐term stability is essential for the large‐scale, economically viable commercialization of solid oxide fuel cell (SOFC) technology. The perovskite catalyst material BaFe 0.125 Co 0.125 Zr 0.75 O 3 (BFCZ75), predicted to be promising from recent density functional theory (DFT) calculations and unconventional due to its extremely high Zr content and low electronic conductivity, exhibits oxygen reduction reaction surface exchange rates on par with Ba 0.5 Sr 0.5 Co 0.8 Fe 0.2 O 3 (BSCF) and excellent stability at typical operating temperatures. New composite electrodes are engineered by integrating BFCZ75 with commercial electrode materials La 1– x Sr x MnO 3 (LSM) and La 1– x Sr x Co y Fe 1– y O 3 (LSCF) and achieve high performance as measured by low area specific resistance (ASR) values, with the LSCF/BFCZ75 ASR values comparable to top performing noncomposite electrode materials such as SrCo 0.8 Sc 0.2 O 3– δ , BaNb 0.05 Fe 0.95 O 3– δ and BaCo 0.7 Fe 0.22 Y 0.08 O 3– δ . The use of BFCZ75 as a composite with LSCF achieving low ASR values shows that BFCZ75 is highly active and can easily integrate into existing SOFC material supply chains, lowering the barrier for potential commercial application of new electrode materials. Finally, these findings point to a broader unexplored class of perovskite materials with high fractions of redox inactive species (e.g., Zr, Nb, and Ta) that may unlock new pathways to realizing improved commercial SOFCs.

Jacobs, Ryan↗

Novel Blue Phosphorescent Emitter Materials for OLED Lighting (Phase 1 FY2019 Final Technical Report)

Research carried out under the DOE SBIR Phase I project has resulted in the identification of novel blue emitter materials that have application for OLED lighting. The materials demonstrate the capability to produce blue light when incorporated in thin-films which are useful for OLED lighting. The technology offers the potential to combine high efficiency, operational stability suitable for commercial application and lower manufacturing cost. The materials are also considered scalable for manufacturing/commercialization operations. Discovery of efficient and operationally stable blue emitters that are scalable represent a long-standing challenge for the advancement of OLED lighting.

36 MATERIALS SCIENCE↗

Optimization of Localized High Concentration Electrolytes (LHCE) for Li||LiCoO 2 and Si|| LiCoO 2 Batteries used in Consumer Electronics Applications (Final Report for I3T Project 75934)

This project will optimize localized high concentration electrolyte (LHCE) for Li/LCO and Si/LCO batteries for consumer electronics applications, including select the best solvent and diluent, optimize the ratios of the solvents and the salt concentration. Results will be demonstrated not only in both coin cells, but also in pouch cells, which is required for large-scale commercial applications. This work can provide better understanding that would also benefit other LMB projects, including Li/NMC and Li/S batteries for electric vehicle applications. In the history of rechargeable batteries, all batteries have been first used in small scale consumer electronics, then eventually penetrate to large scale applications such as electrical vehicle or grid. We believe this development route will also be true for LMBs. By developing the best electrolyte for Li/LCO and Si/LCO chemistry, we will not only get the early market entry in consumer electronics, but we can also accumulate experience on the practical application of LMBs which can be used to further develop other types of LMBs for EV and other large-scale applications pursued by DOE.

25 ENERGY STORAGE↗

Electrolytes Polymerization‐Induced Cathode‐Electrolyte‐Interphase for High Voltage Lithium‐Ion Batteries

Abstract Lithium‐ion batteries (LIBs) based on LiNi x Co y Mn 1‐x‐y O 2 (NCM) cathode materials have been widely commercialized, because of their high energy density, favorable rate performance, and relatively low cost. However, with increased Ni content to further increase their energy density, their cycling stability deteriorates dramatically and thus fails to meet the commercial application requirements. The artificial cathode‐electrolyte‐interphase (CEI) is a promising approach to solve this problem. Here, a robust CEI is fabricated through in situ polymerization of ethylene carbonate induced by aluminum isopropoxide (AIP). By adding 1 wt.% AIP in a commercial electrolyte, the capacity retention of LiNi 0.8 Co 0.1 Mn 0.1 O 2 ||Li cell at 1 C rate has been significantly increased from 80.8% to 97.8% with a highly reversible capacity of 176 mA h g −1 after 200 cycles. AIP can be also used as an additive during the slurry‐making process, enabling a reversible capacity of 170 mA h g −1 for LiCoO 2 after 200 cycles even at a high charge cut‐off voltage of 4.6 V. It is confirmed that the in situ formed CEI layer can prevent the cathodes from cracking and reduce the irreversible phase transformation.

Yang, Jixiang↗

Modification of CO2/H2O Selectivity of Polymer Through Graphene Coating for Carbon Capture Materials

A harmful issue that needs attention and solution is the rising carbon dioxide (CO2) in our atmosphere. Carbon dioxide in our atmosphere is at an all time high and has continuously increased since the industrial revolution. It has increased tremendously going from 315 parts per million (ppm) in the 1960s up to 419.3 ppm in 2023 as shown in Figure 1. Moreover, CO2 emissions have increased from 11 billion tons/year in the 1960s to 38.6 billion tons/year in 2023. The increase in CO2 found in our atmosphere has a number of detrimental effects such as increase in global temperatures and an increase in the ocean’s acidity. Human activities are greatly involved in the cause of CO2 emissions. At Lawrence Livermore National Lab (LLNL) the Microencapsulated CO2 sorbents (MECS) division has been doing research and investigating formulations for their microcapsules. MECS are core-shell microcapsules consisted of a highly permeable polymer shell and a fluid (sodium carbonate solution) that reacts and absorbs carbon dioxide. An example of the microcapsules are shown in Figure 2. Equation 1 shows the chemical reaction of the fluid (sodium carbonate) contained in the polymer shell that acts as the carbon dioxide sorbent and becomes sodium bicarbonate. The LLNL MECS team is in the process of scaling up their microcapsules for potential applications in “carbon capture from flue gas streams generated by fossil fuel combustion in industrial plants and operations, carbon capture in breweries and soft drink manufacture, carbon capture directly from indoor air to improve its quality”. The microcapsule’s possibility for commercial applications was discovered in 2017.

36 MATERIALS SCIENCE↗

Can a Coating Mitigate Molten Na Dendrite Growth in NaSICON Under High Current Density?

Alkali metals are among the most desirable negative electrodes for long duration energy storage due to their extremely high capacities. Currently, only high-temperature (>250 °C) batteries have successfully used alkali electrodes in commercial applications, due to limitations imposed by solid electrolytes, such as low conductivity at moderate temperatures and susceptibility to dendrites. Toward enabling the next generation of grid-scale, long duration batteries, we aim to develop molten sodium (Na) systems that operate with commercially attractive performance metrics including high current density (>100 mA cm –2 ), low temperature (<200 °C), and long discharge times (>12 h). In this work, we focus on the performance of NaSICON solid electrolytes in sodium symmetric cells at 110 °C. Specifically, we use a tin (Sn) coating on NaSICON to reduce interfacial resistance by a factor of 10, enabling molten Na symmetric cell operation with “discharge” durations up to 23 h at 100 mA cm –2 and 110 °C. Unidirectional galvanostatic testing shows a 70% overpotential reduction, and electrochemical impedance spectroscopy (EIS) highlights the reduction in interfacial resistance due to the Sn coating. Detailed scanning electron microscopy (SEM) and energy-dispersive spectroscopy (EDS) show that Sn-coated NaSICON enables current densities of up to 500 mA cm –2 at 110 °C by suppressing dendrite formation at the plating interface (Mode I). In conclusion, this analysis also provides a mechanistic understanding of dendrite formation at current densities up to 1000 mA cm –2 , highlighting the importance of effective coatings that will enable advanced battery technologies for long-term energy storage.

25 ENERGY STORAGE↗

Multiplexing Focusing Analyzer for Efficient Stress-Strain Measurements

Statement of the problem or situation that is being addressed. Although thermal and cold neutron scattering is widely used and is critical for success in many areas of materials science and engineering, relatively low neutron fluxes severely limit applications of not only laboratory neutrons generators, but also large national neutron facilities. State-of-the-art thermal and cold neutron sources are large expensive national facilities, which serve diverse community of scientific and industrial users. The constant need to improve the instruments performance, stems from the fact that neutron methods are gaining in popularity, and becoming more and more powerful, while new neutron sources are not being constructed to keep pace with the developments and needs of the scientific community. Small research reactors at universities and National Labs, and laboratory-based neutron generators, are necessary not only for education and training, but also when samples cannot be transported to other facilities. However, the standard neutron techniques, which were developed for high-flux facilities, require much higher efficiencies to be used effectively with the low fluxes of small sources. Thus, the efficient use of neutron sources, such as with our proposed analyzer, is important for the progress and broader use of these neutron techniques. General statement of how this problem is being addressed. We propose to design and demonstrate novel diffractive optical device, which will enable very efficient residual stress neutron diffractometers. The proposed device will be a multi-foil analyzer, where each foil is constructed of focusing bent single crystals of Si. Such device will enable polychromatic residual stress neutron diffraction. At large national facilities, such as at Oak Ridge National Laboratory, these analyzers would enable very fast measurements for determining residual stress tensors, raster large samples or screen multiple samples. Commercial Applications and Other Benefits The outcome of this project would be the demonstration of commercial devices, novel neutron optical components, which could be utilized to improve the performance of existing instruments or build novel neutron scattering instruments at DOE neutron facilities and commercial laboratory neutron sources. These new devices will widen the scope of research conducted using neutrons and enable measurements not feasible at present. Summary for Members of Congress Thermal and cold neutron beams are a powerful materials science probe, which provide unique information about the structure of matter. The proposed innovations expand the reach of neutron-based investigations to new materials and industries by enabling new instrumentation capabilities, thereby greatly enhancing and expanding the role of small, laboratory-based neutron instrumentation, and improving education and training of neutron users.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Impacts of floating-point non-associativity on reproducibility for HPC and deep learning applications

Run to run variability in parallel programs caused by floating-point non-associativity has been known to significantly affect reproducibility in iterative algorithms, due to accumulating errors. Non-reproducibility can critically affect the efficiency and effectiveness of correctness testing for stochastic programs. Recently, the sensitivity of deep learning training and inference pipelines to floating-point non-associativity has been found to sometimes be extreme. It can prevent certification for commercial applications, accurate assessment of robustness and sensitivity, and bug detection. New approaches in scientific computing applications have coupled deep learning models with high-performance computing, leading to an aggravation of debugging and testing challenges. Here we perform an investigation of the statistical properties of floating-point non-associativity within modern parallel programming models, and analyze performance and productivity impacts of replacing atomic operations with deterministic alternatives on GPUs. We examine the recently-added deterministic options in PyTorch within the context of GPU deployment for deep learning, uncovering and quantifying the impacts of input parameters triggering run to run variability and reporting on the reliability and completeness of the documentation. Finally, we evaluate the strategy of exploiting automatic determinism that could be provided by deterministic hardware, using the Groq LPUTM accelerator for inference portions of the deep learning pipeline. We demonstrate the benefits that a hardware-based strategy can provide within reproducibility and correctness efforts.

Shanmugavelu, Sanjif↗