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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Effects of chemical disorder and spin-orbit coupling on the electronic-structure and Fermi-surface topology of YbSb-based monopnictides

Here, in this work, we study the influence of disorder on the electronic structure of YbSb—a rare-earth monopnictide featuring a simple rocksalt (B1) crystal structure and a well-defined Fermi-surface topology—by employing first-principles density-functional theory. We focus on chemical disorder introduced through Te and Al doping, selected based on their thermodynamic stability in alloyed configurations, to understand how such perturbations modify the electronic states of YbSb. Our results indicate that Te doping predominantly introduces electronlike states at the 𝑋 and 𝐿 points, while Al doping leads to a suppression of holelike states at Γ, effectively driving the system from a semimetallic state to one characterized by very narrow-gap behavior at Γ. This modulation of the Fermi surface, particularly the reduction of central hole pockets at Γ, plays a central role in altering interpocket scattering—a mechanism critical for tuning quantum transport properties, including superconductivity. This disorder-driven modulation of the Fermi surface, particularly the suppression of central hole pockets at Γ, controls interpocket scattering, which is essential for optimizing quantum transport properties, including superconductivity. Our results show that disorder can be effectively used for engineering band topology, thereby tuning quantum related response through a tailored electronic structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Geometric surprises in the Python's lunch conjecture

A bulge surface, on a time reflection-symmetric Cauchy slice of a holographic spacetime, is a non-minimal extremal surface that occurs between two locally minimal surfaces homologous to a given boundary region. According to the python’s lunch conjecture of Brown et al., the bulge’s area controls the complexity of bulk reconstruction, in the sense of the amount of post-selection that needs to be overcome for the reconstruction of the entanglement wedge beyond the outermost extremal surface. We study the geometry of bulges in a variety of classical spacetimes, and discover a number of surprising features that distinguish them from more familiar extremal surfaces such as Ryu-Takayanagi surfaces: they spontaneously break spatial isometries, both continuous and discrete; they are sensitive to the choice of boundary infrared regulator; they can self-intersect; and they probe entanglement shadows, orbifold singularities, and compact spaces such as the sphere in AdS _p× S^q p × S q . These features imply, according to the python’s lunch conjecture, novel qualitative differences between complexity and entanglement in the holographic context. We also find, surprisingly, that extended black brane interiors have a non-extensive complexity; similarly, for multi-boundary wormhole states, the complexity pleateaus after a certain number of boundaries have been included.

Physics↗
DOE OSTI2025

Multi-energy ion irradiation effects and distinctive features of color center generation in yttria-stabilized zirconia driven by structural discrepancy

Regarding a requirement for inert matrix fuel (IMF) to burn minor actinides and plutonium and high-level waste immobilization, Yttria-stabilized zirconia (ZrO 2 -6.5 wt% Y 2 O 3 ) (YSZ) crystals with cubic phase are selected to comprehensively evaluate the irradiation resistance by irradiation-induced structural discrepancies across multiple energy conditions. Electronic excitation and nuclear collisions reveal distinct color centers, influenced by varying component ratios that reflect their formation mechanisms. Key factors driving ultra-fast structural transitions include collision cascades, pressure waves, and energy dissipation from electronic excitation. In this work, we find that in the electronic energy loss (E ele )-dominant region, internal latent tracks with unique surface nanostructures emerge, distinct from the defect clusters seen in the nuclear energy loss (E nuc )-dominant region, while the threshold for latent track formation and melting are identified. In conclusion, structural discrepancies driven by different energy-loss mechanisms promote the generation of singly ionized and nearest-neighbor doubly ionized oxygen vacancies, which respectively dominate the formation of F⁺ and T-centers, resulting in bandgap narrowing (4.80 eV → 4.73 eV), and furthermore triggering visible light emission (2.17 eV → 2.20 eV) in irradiated YSZ crystals, thus, enabling the design of novel irradiation-tailored material functionalities.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The stability of single-atom catalysts in thermocatalysis

Abstract Single-atom catalysts (SACs) featuring 100% atom utilization and uniform isolated active sites have been receiving sustainable attention over the last decade, as they offer exceptional performance in various catalytic applications. The motivation behind studying SACs is to develop highly active, selective, and stable catalysts for industrial applications with desirable economic and ecological benefits. Despite their promising potential, SACs face challenges related to stability, which need to be addressed for practical implementation. In this mini-review we discuss the existing stability issues of SACs, and summarize the deactivation mechanism and behaviors, protective strategies, and regeneration methods of SACs. We highlighted the challenges and prospects of future SACs study, aiming to pave the way for their widespread application in industrial processes.

Chae, Sudong↗
DOE OSTI2025

Electrochemical Nickel-Catalyzed Asymmetric Hydrogenation of C═C Bonds Facilitated by a Proton-Coupled Electron Transfer Mediator

Enantioselective hydrogenation of C═C bonds is foundational to asymmetric synthesis, yet its adaptation to electrochemical methods has been limited by challenges in achieving chemoselectivity versus the hydrogen evolution reaction (HER). In this article, we present a modular electrochemical strategy that merges chiral nickel catalysis with a cobaltocene-derived proton-coupled electron transfer (PCET) mediator to enable the asymmetric hydrogenation of α,β-unsaturated carbonyl compounds. Under optimized conditions, a range of substrates featuring diverse amide functionalities and substitution patterns are hydrogenated in high yields (up to 95%) and enantioselectivities (up to 98% ee). The results described highlight the potential benefits of mediator-assisted, fixed-potential electrocatalysis in selective, stereocontrolled hydrogenation under mild conditions.

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

Structure prediction of porous organic crystals

In this work, we explore the possibility of applying automated crystal structure prediction to reproduce the experimentally identified metastable porous polymorphs. Using our recently developed High-Throughput Organic Crystal Structure Prediction ( HTOCSP ) framework, we conducted a systematic study on five representative organic crystalline systems including hydrogen-bonded frameworks (HOFs), featured by the presence of significant porosity, in conjunction with different choices of energy models from classical, machine learning force fields, tight binding to density functional theory. Our results suggest that the current structure generation framework, with careful selection of symmetry conditions, is likely to generate rather complex and abundant metastable crystal candidates for porous crystals. In conjunction with the recent advance in universal machine learning force fields, it becomes possible to identify experimental structures as the energetically favorable candidates from a simple energy versus density analysis, thus paving the way for computational design of complex porous materials with the target systems prior to the experimental synthesis and characterization.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Development of ~25% Efficient Double Side Screen Printed Poly-Si/SiO x Passivated Contact Solar Cells

This program aims to overcome these challenges and develop high-efficiency (24-25%) double-side (DS) TOPCon solar cells by maximizing passivation on both sides while mitigating light absorption losses. To achieve this, the program will implement either thin (≤ 20 nm) homogeneous n-TOPCon on the entire front surface or selective area thick (≥ 100 nm) n-TOPCon only underneath the front metal contact with ~90% field region composed of dielectric passivated textured n-Si in between the poly-Si/metal grid. The rear side will feature ~250 nm-thick full-area planar p-TOPCon, which functions as the rear junction. Recombination and parasitic absorption losses in the front and rear TOPCon layers will be minimized by tailoring their doping profiles and thickness. Additionally, the device performance will be further enhanced through the optimization of bulk parameters, including the carrier lifetime, resistivity, and thickness of the n-type Si absorber. Finally, advanced metallization techniques, such as fine-line printing, and floating busbar or busbar-less designs, will be employed to reduce recombination, resistive, and optical losses. The program started with the development of a technology roadmap for DS-TOPCon cells to achieve target efficiency.

14 SOLAR ENERGY↗
DOE OSTI2024

Recycling of Titanium Scrap by Shear Assisted Processing and Extrusion (ShAPE)

Titanium and its alloys are used in the aviation and automobile industries due to their remarkable strength to weight ratio, but, commonly, machining loss is high with ~90 wt.% of the material being converted to scrap. Recycling post-consumer Ti scrap directly into solid bulk products is a potential solution for repurposing valuable material. Further, reducing or even eliminating fresh Ti sponge during recycling might lead to lower energy and greenhouse gas emissions. In this study, a solid-phase process known as friction extrusion was utilized to recycle Ti-6Al-4V machining chips into solid wires which could be used as feedstock in additive manufacturing. The friction consolidation technique was first used to convert chips with varying degrees of oxygen content into solid billets for its use as feedstock material in subsequent friction extrusion. The extrudates were fabricated above the beta transition temperature, which was achieved by selecting rotation rate and feed rate, to process the billets near 1000°C using a tungsten-lanthana extrusion die. This work presents the first occurrence of friction extruded titanium alloy wires. The effect of friction extrusion on microstructural features, tensile properties, and texture are reported. Overall, the friction extrusion method is capable of recycling Ti-6Al-4V scrap directly into extruded wire.

36 MATERIALS SCIENCE↗
DOE OSTI2025

PhotonIDs: ML-Powered Photon Identification System for Dark Count Elimination

Reliable single photon detection is the foundation for practical quantum communication and networking. However, today's superconducting nanowire single photon detector(SNSPD) inherently fails to distinguish between genuine photon events and dark counts, leading to degraded fidelity in long-distance quantum communication. In this work, we introduce PhotonIDs, a machine learning-powered photon identification system that is the first end-to-end solution for real-time discrimination between photons and dark count based on full SNSPD readout signal waveform analysis. PhotonIDs ~demonstrates: 1) an FPGA-based high-speed data acquisition platform that selectively captures the full waveform of signal only while filtering out the background data in real time; 2) an efficient signal preprocessing pipeline, and a novel pseudo-position metric that is derived from the physical temporal-spatial features of each detected event; 3) a hybrid machine learning model with near 98% accuracy achieved on photon/dark count classification. Additionally, proposed PhotonIDs ~ is evaluated on the dark count elimination performance with two real-world case studies: (1) 20 km quantum link, and (2) Erbium ion-based photon emission system. Our result demonstrates that PhotonIDs ~could improve more than 31.2 times of signal-noise-ratio~(SNR) on dark count elimination. PhotonIDs ~ marks a step forward in noise-resilient quantum communication infrastructure.

Linne, Karl C. [Chicago U.] (ORCID:000900091870358↗
DOE OSTI2024

Three-chamber electrochemical reactor for selective lithium extraction from brine

Efficient lithium recovery from geothermal brines is crucial for the battery industry. Current electrochemical separation methods struggle with the simultaneous presence of Na + , K + , Mg 2+ , and Ca 2+ because these cations are similar to Li + , making it challenging to separate effectively. We address these challenges with a three-chamber reactor featuring a polymer porous solid electrolyte in the middle layer. This design improves the transference number of Li + (t Li+ ) by 2.1 times compared to the two-chamber reactor and also reduces the chlorine evolution reaction, a common side reaction in electrochemical lithium extraction, to only 6.4% in Faradaic Efficiency. Employing a lithium-ion conductive glass ceramic (LICGC) membrane, the reactor achieved high t Li+ of 97.5% in LiOH production from simulated brine, while the concentrations of Na + K + , Mg 2+ , and Ca 2+ are below the detection limit. Electrochemical experiments and surface analysis elucidated the cation transport mechanism, highlighting the impact of Na + on Li + migration at the LICGC interface.

Science & Technology - Other Topics↗
DOE OSTI2026

CoSn-type NiIn1–xSbx (0 ≤ x ≤ 0.17): Site-Selective Substitution, Electronic Structure, Chemical Bonding, and Structural Transformation

CoSn-type intermetallic compounds have emerged as a model platform for Kagome-derived flat-band physics, where subtle chemical perturbations can strongly influence electronic structure and phase stability. Here, we present a combined experimental and theoretical study of Sb-substitution in CoSn-type NiIn1–xSbx (0 ≤ x ≤ 0.17) to elucidate the interplay between site selectivity, solubility limit, chemical bonding, and electronic structure. Rietveld refinements on Neutron powder diffraction data confirmed the selective Sb-substitution at the electron-rich In2 (2d) site forming the honeycomb substructure, while the In1 (1a) site within the Kagome layer remains exclusively occupied by In. Density functional theory (DFT) calculations revealed that pristine CoSn-type NiIn hosts Ni 3d-dominated flat bands near the Fermi level (EF), originating from the Kagome-like Ni substructure. Partial replacement of In by Sb within the honeycomb layer alters these flat-band features below EF, reducing the density of states and suppressing the flat-band topology near the Fermi level. Orbital-resolved electronic structure and chemical-bonding analyses show that Sb-substitution enhances Ni-p-block (In/Sb) covalency and optimizes charge compensation, stabilizing the CoSn-type structure up to the solubility limit x ≈ 0.17. Beyond the limit, the higher-Sb compositions show satellite reflections consistent with an incommensurately modulated phase. These results establish a link between site-selective chemical substitution, bonding optimization, and flat-band electronic structure evolution, providing fundamental insights into how chemical substitution influences the electronic properties of Kagome-based intermetallic compounds.

Roy, Nilanjan [National Institute of Technology Si↗
DOE OSTI2025

Friction-based recycling: an evaluation of friction extrusion for fabricating Ti-6Al-4 V wire fabricated from machining chip feedstock

Abstract Titanium and its alloys are used in aviation and automobile industries due to their remarkable strength to weight ratio, but machining loss commonly is high with ~ 80 wt% of the material being converted to scrap. Recycling post-consumer Ti scrap directly into solid bulk products is a potential solution for repurposing valuable material. Further, eliminating fresh Ti sponge during recycling might lead to lower energy and greenhouse gas emissions. In this study, a solid-phase process known as friction extrusion was utilized to recycle Ti-6Al-4 V machining chips into solid wires which could be used as feedstock in additive manufacturing. The friction consolidation technique was first used to convert chips with varying degrees of oxygen content into solid billets for its use as feedstock material in subsequent friction extrusion. The extrudates were fabricated above the beta transition temperature, which was achieved by selecting the rotation rate and feed rate, to process the billets near 1000 °C using a tungsten-lanthana extrusion die. This work presents the first occurrence of friction extruded titanium alloy wires. The effect of friction extrusion on microstructural features, tensile properties, and texture are reported. Overall, the friction extrusion method is capable of directly recycling Ti-6Al-4 V scrap into extruded wire.

Friction Extrusion↗
DOE OSTI2025

BULKI-Store v0.3.2

BULKI-Store is a distributed object storage system optimized for high-performance computing environments. Built with a Rust core and Python bindings, it efficiently manages scientific and machine learning datasets across HPC clusters. The system employs a client-server architecture with MPI integration, enabling seamless scaling on supercomputers like Perlmutter. BULKI-Store's object-oriented approach provides intuitive data organization with rich metadata support, contrasting with traditional file-based solutions. Key optimizations include selective checkpoint loading, unified checkpoint files, and object chunking for large data transfers. For machine learning workloads, BULKI-Store offers advantages through fine-grained access patterns, dynamic data sharing between training instances, and reduced memory pressure. Memory management features include strategic Python GC calls, minimized data copies, and batch processing capabilities. The system leverages Rayon's thread pool for asynchronous data prefetching and supports multiple CPU architectures (ARM64, x86, AMD, RISC-V). By combining performance optimizations with developer-friendly APIs, BULKI-Store addresses the complex data management challenges of modern HPC applications while maintaining compatibility across heterogeneous computing environments.

Zhang, Wei [Lawrence Berkeley National Laboratory ↗
DOE OSTI2025

Final Report for FE0032098: Improving the cost-effectiveness of algal CO2 utilization by synergistic integration with power plant and wastewater treatment operations

The overall goal of this project was to demonstrate an engineering-scale open raceway pond algae cultivation system (approximately 180 m²), including the integration of technologies that utilized carbon dioxide (CO₂) from a coal-fired power plant and wastewater-derived nutrient inputs for cost-effective and environmentally friendly biomass production. The key advantages associated with the innovative algae cultivation system and its integration with wastewater treatment functions, as described herein, had been demonstrated in previous bench- and pilot-scale work by the project team partners. This project combined those approaches to maximize practical benefits and available synergies, resulting in a significant reduction in the net cost of producing algal biomass products. The primary target algal species for the project was Spirulina, which served as a high-protein content ingredient for food and animal feed. Spirulina was selected because it had already been approved by the FDA, was in use as a food ingredient, and commanded prices of up to $30/kg. It had a typical protein content of 50–75%, comparable to other high-protein concentrates, featured high digestibility without requiring pretreatment, and offered a high conversion ratio in animal feed applications. In addition, Spirulina had a relatively high content of the blue pigment phycocyanin, which could be extracted as a high-value co-product prior to using the remaining biomass for nutritional purposes.

Schideman, Lance [University of Illinois]↗
DOE OSTI2026

Simulating Thermoelectric Devices Using the MOOSE Framework

Thermoelectric generators (TEG) are devices that generate energy by converting heat into electricity or provide cooling via the Peltier effect. This feature of thermoelectric devices originates from the Seebeck, Peltier, Thomson, and Joule heating effects. TEGs can be applied in energy and thermal management systems such as waste heat recovery and refrigeration, respectively. Thermoelectric device design is influenced by the material selection and the device's geometry operating conditions. Therefore, predicting, verifying, and validating thermoelectric device performance using simulations tools is essential to deploying thermoelectric devices in industry. The Multiphysics Object-Oriented Simulation Environment (MOOSE) Framework is an open-source simulation tool capable of modeling simple to complex systems. In this work, we demonstrate MOOSE's thermoelectric device modeling capabilities by simulating a unicouple, module, and exhaust gas recovery system. The Seebeck, Peltier, Thomson, and Joule heating physics are implemented into MOOSE. The MOOSE thermoelectric physics were thoroughly verified and validated using published COMSOL® results and experimental data. In addition, thermoelectric modules were integrated into an exhaust gas recovery system using the MOOSE MultiApp function as a demonstration of the model's ability. The verification and validation results and exhaust gas heat recovery system showcases MOOSE's capability to model thermoelectric devices and integrate these devices into practical energy systems.

42 - ENGINEERING↗
DOE OSTI2026

Development of a pattern recognition algorithm for reconstructing multi-particle events in the Mu2e detector

Mu2e is an upcoming experiment at Fermilab and its main goal is to search for the Charged Lepton Flavor Violation (CLFV) in the coherent transition of a muon into an electron on an Al target. In Mu2e, multi-particle events can occur simultaneously within the same time region and it is crucial to accurately identify each particle track, including signals, to improve the robustness of track finding methods and enhance reconstruction efficiency. ¯p annihilation is one of the background events and produces multiple particles that can mimic signal events. Additionally, photons from radiative pion captures can produce a γ → $e+e−$ pair, which can be used to calibrate the Mu2e momentum scale and the resolution. The Mu2e track reconstruction sequence begins by grouping hits produced in the tracker based on time and z coordinate information, called TimeCluster, and selected hits are processed to reconstruct helices and determine their momentum. The current pattern recognition algorithms identify a single helix per TimeCluster for single track events. A new pattern recognition algorithm is being developed to reconstruct multi-particle events and its features for finding multiple tracks and the current evaluation results are reported.

Kitagawa, H. [Pisa U.]↗
DOE OSTI2024

Interpenetrated Structures for Enhancing Ion Diffusion Kinetics in Electrochemical Energy Storage Devices

The architectural design of electrodes offers new opportunities for next-generation electrochemical energy storage devices (EESDs) by increasing surface area, thickness, and active materials mass loading while maintaining good ion diffusion through optimized electrode tortuosity. However, conventional thick electrodes increase ion diffusion length and cause larger ion concentration gradients, limiting reaction kinetics. We demonstrate a strategy for building interpenetrated structures that shortens ion diffusion length and reduces ion concentration inhomogeneity. This free-standing device structure also avoids short-circuiting without needing a separator. The feature size and number of interpenetrated units can be adjusted during printing to balance surface area and ion diffusion. Starting with a 3D-printed interpenetrated polymer substrate, we metallize it to make it conductive. This substrate has two individually addressable electrodes, allowing selective electrodeposition of energy storage materials. Using a Zn//MnO 2 battery as a model system, the interpenetrated device outperforms conventional separate electrode configurations, improving volumetric energy density by 221% and exhibiting a higher capacity retention rate of 49% compared to 35% at temperatures from 20 to 0 °C. Our study introduces a new EESD architecture applicable to Li-ion, Na-ion batteries, supercapacitors, etc.

25 ENERGY STORAGE↗
DOE OSTI2025

Spin Dynamics of SCRPs in ZnO Quantum Dot–Organic Molecule Conjugates Studied with Pulsed EPR

Photogenerated spin-correlated radical pairs (SCRPs) are emerging as promising new candidates for Quantum Information Science applications, where they act as electron spin qubit pairs (SQPs). Historically, these pairs have been mostly investigated in natural photosynthesis and in molecular organic donor–(linker)–acceptor systems. Recently, we have shown that these spin pairs can also be observed by time-resolved electron-paramagnetic resonance (EPR) spectroscopy in hybrid inorganic–organic conjugates. The current study builds on recent work (ACS Nano, 2025, 19, 12194–12207), in which we systematically prepared hybrid inorganic–organic molecule systems with tunable geometries that can host SCRPs/SQPs. Here, we demonstrate using pulsed EPR spectroscopy that we can generate, study, and manipulate the spins in these photogenerated SCRPs hosted on highly tailorable inorganic–organic hybrid systems. Microwave pulse-based spin manipulation is the first step toward developing quantum computing and quantum sensing applications with these promising spin-based qubit materials, which can be reversibly photogenerated in highly spin-polarized states at moderate temperatures. An attractive feature of this new class of hybrid materials is that the g-factor of the unpaired electron spin in the ZnO QD (as part of the SCRP/SQP) can be adjusted using the quantum size effect in these QDs, which allows for the selective addressability of each spin in the SCRP using microwave pulses. Additionally, we also observed a difference between the g-values of the unpaired electron in the ZnO QD in the transient SCRP state and stable photoreduced state. We hypothesize that the unpaired electron in the SCRP is delocalized as a band-like conduction electron, while in the stable photoreduced state, the electron is delocalized in a shallow electron trap state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗