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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 OSTI2023

Triphenylborane in Metal-Free Catalysis

The development and application of new organoboron reagents as Lewis acids in synthesis and metal-free catalysis have dramatically expanded over the past 20 years. In this context, we will show the recent uses of the simple and relatively weak Lewis acid BPh 3 —discovered 100 years ago—as a metal-free catalyst for various organic transformations. The first part will highlight catalytic applications in polymer synthesis such as the copolymerization of epoxides with CO 2 , isocyanate, and organic anhydrides to various polycarbonate copolymers and controlled diblock copolymers as well as alternating polyurethanes. This is followed by a discussion of BPh 3 as a Lewis acid component in the frustrated Lewis pair (FLP) mediated cleavage of hydrogen and hydrogenation catalysis. In addition, BPh 3 -catalyzed reductive N-methylations and C-methylations with CO 2 and silane to value-added organic products will be covered as well along with BPh 3 -catalyzed cycloadditions and insertion reactions. Collectively, this mini-review showcases the underexplored potential of commercially available BPh3 in metal-free catalysis.

Lewis acid↗
DOE OSTI2026

Mapping the Microhardness of Al Matrix in U-7Mo/Al Dispersion Fuels at Medium and High Burn-up by in situ Nanoindentation

The mechanical degradation of the Al matrix in U-7Mo dispersion fuels was detected after irradiation in previous studies, but more details of the degradation mechanism are not clear yet to clarify the root cause. In this study, microhardness mapping in fresh and irradiated U-7Mo dispersion fuels coated with ZrN, with burn-up of 3.35 × 10 21 and 6.28 × 10 21 f/cm 3 , are measured to reveal the hardening of the Al matrix as a function of distance to fuel particles. Micro cubes were pulled by plasma focused ion beam scanning electron microscopy and tested by in situ nanoindenter with Berkovitch tip. Size effects are measured in medium and high burn-up samples. The higher burn-up specimen exhibits a more pronounced size effect when indent load is lower than 20 mN. Size effect correction models are also calculated by plots fitting, which predicts the true microhardness without size effect. Results shows that the hardness of the Al matrix near the ZrN coating has the highest value, then decreases moving away from the coating and become stable when the distance reaches ∼10 µm. The hardness starts increasing again getting closer to the next fuel particle, which makes the hardness distribution between two fuel particles to be “U” shape.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

Strong Kitaev Interaction in BaCo 2⁢ (AsO 4 ) 2

The inelastic neutron scattering results and their analysis unequivocally point to a dominant Kitaev interaction in the honeycomb-lattice cobaltate BaCo 2 ⁢(AsO 4 ) 2 . Our anisotropic-exchange model closely describes all available neutron scattering data in the material’s field-polarized phase. Furthermore, the density-matrix renormalization group results for our model are in close accord with the unusual double-zigzag magnetic order and the low in-plane saturation field of BaCo 2 ⁢(AsO 4 ) 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Computational simulation of asymmetric phase transformation in cracked Li₇La₃Zr₂O₁₂: Variant selection and chemo-mechanical implications

Coupling between microcracks and phase transformation in ion-conducting ceramics can jointly affect mechanical responses and ion transport. In this work we investigate the cubic-to-tetragonal phase transformation in Li₇La₃Zr₂O₁₂ in the presence of a microcrack under hydrostatic loading and quantify its implications for crack-tip stress concentration and Li-ion transport using phase-field and molecular dynamics simulations. The phase transformation exhibits a strong asymmetry between hydrostatic tension and compression. Under tension, the crack edge nucleates one tetragonal variant that amplifies the crack-tip stress intensity and promotes crack opening. Under compression, the crack tip nucleates a different tetragonal variant that enhances the stress-induced crack-closure tendency. Effective Li diffusivity analysis shows faster transport degradation under compression due to accelerated transformation kinetics, exposing a trade-off between mechanical stability and ionic conductivity. These results highlight the intertwined nature of cracking, phase transformation, and ionic transport in ion-conducting oxides and provide mechanistic insights into chemo-mechanical degradation of solid electrolytes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Crystal Growth Scale-Up and Stability of RbSr 2 X 5 :Eu Scintillators

The discovery and development of new scintillation materials support national security needs. In these applications, large volumes of scintillator crystals are needed to achieve efficient screening for contraband. Therefore, one important step in the discovery of new scintillator compositions is testing their feasibility for scale-up and their stability. In this work, high-quality Ø22 mm crystals of two new scintillators RbSr 2 Br 5 :Eu and RbSr 2 I 5 :Eu were grown via the Vertical Bridgman method, and their scintillation properties were characterized. Here, the Ø22 mm RbSr 2 I 5 :Eu crystals could be grown with fast translation rates up to 3.5 mm/h. Both RbSr 2 Br 5 :Eu and RbSr 2 I 5 :Eu had high scintillation performance, including light yields of 46,000 and 61,000 ph/MeV, respectively, for Ø22 × 35 mm crystals. Additionally, properties related to physical stability were investigated, including the coefficients of thermal expansion via high-temperature X-ray diffraction (HTXRD) as well as moisture sensitivity. HTXRD confirmed the absence of solid–solid phase transitions and showed that RbSr 2 Br 5 had minimal thermal expansion anisotropy compared to RbSr 2 I 5 and some other inorganic metal halide scintillators, which favors the growth of large-sized crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Enhanced Hydrogen Evolution Catalysis of Pentlandite due to the Increases in Coordination Number and Sulfur Vacancy during Cubic‐Hexagonal Phase Transition

Abstract The search for new phases is an important direction in materials science. The phase transition of sulfides results in significant changes in catalytic performance, such as MoS 2 and WS 2 . Cubic pentlandite [cPn, (Fe, Ni) 9 S 8 ] can be a functional material in batteries, solar cells, and catalytic fields. However, no report about the material properties of other phases of pentlandite exists. In this study, the unit‐cell parameters of a new phase of pentlandite, sulfur‐vacancy enriched hexagonal pentlandite (hPn), and the phase boundary between cPn and hPn are determined for the first time. Compared to cPn, the hPn shows a high coordination number, more sulfur vacancies, and high conductivity, which result in significantly higher hydrogen evolution performance of hPn than that of cPn and make the non‐nano rock catalyst hPn superior to other most known nanosulfide catalysts. The increase of sulfur vacancies during phase transition provides a new approach to designing functional materials.

Chemistry↗
DOE OSTI1989

Nuclear Safety [Vol. 30, No. 1, January-March 1989]

Nuclear Safety is a review journal that covers significant developments in the field of nuclear safety. Its scope includes the analysis and control of hazards associated with nuclear energy, operations involving fissionable materials, and the products of nuclear fission and their effects on the environment. Primary emphasis is on safety in reactor design, construction, and operation; however, the safety aspects of the entire fuel cycle, including fuel fabrication, spent-fuel processing, nuclear waste disposal, handling of radioisotopes, and environmental effects of these operations, are also treated. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS: 1 International Conference on Thermal Reactor Safety: NUCSAFE 88 by A. P. Malinauskas and J. G. Pruett; ACCIDENT ANALYSIS: 18 Chernobyl Today: State of Research by A. Yu. Gagarinskii; CONTROL AND INSTRUMENTATION: 23 Problems Associated with Routine In-Plant Radioactive Effluent Monitoring Systems at U.S. Light-Water Reactors by Barry G. Wahlig, David M. Walker, Mahmoud R. Ghavi, and John M. Palms; DESIGN FEATURES: 34 Twentieth DOE/NRC Nuclear Air-Cleaning Conference by R. R. Bellamy, D. W. Moeller, and M. W. First, 46 Design Options for the Core Support Structure for Liquid-Metal-Cooled Reactor Plants by J. P. Burelbach, W. J. Kann, J. G. Saiveau, and R. W. Seidensticker; ENVIRONMENTAL EFFECTS: 53 The Radiological Consequences of the Chernobyl Accident by L. V. Konstantinov and A. J. González; WASTE AND SPENT FUEL MANAGEMENT: 70 Activities Related to Waste Management Compiled by E. G. Silver; OPERATING EXPERIENCES: 80 Fuel Performance Annual Report for 1986 by W. J. Bailey, 103 Safety Considerations Related to 12-Hour Shift Schedules by S. Gould, 105 Reactor Shutdown Experience Compiled by J. W. Cletcher, 108 Operating U.S. Power Reactors Compiled by E. G. Silver; RECENT DEVELOPMENTS: 130 General Administrative Activities Compiled by E. G. Silver, 140 Reports, Standards, and Safety Guides by D. S. Queener, 145 Status of Power-Reactor Licensing Activities Compiled by E. G. Silver, 153 Proposed Rule Changes as of Sept. 30, 1988; ANNOUNCEMENTS: 69 Northwestern University Short Course on Radiation Safety, 79 International Seminar on Fission Product Transport Processes in Reactor Accidents, 129 Harvard School of Public Health Offers Short Courses, 152 MIT Offers Summer Short Courses on Reactor Safety and Nodal Analysis, 152 Seminar on Use of PCs in Probabilistic Safety Analysis, 157 The Authors, 160 Indexes to Nuclear Safety, Volume 29.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Adsorption, charge transfer and a coverage-driven transition of alkali metals on rutile TiO 2 (110)

The interaction of alkali metals with metal oxide surfaces is central to tuning surface reactivity in heterogeneous catalysis and photocatalysis. Here we present a comprehensive DFT+U study of the adsorption of alkali metals (Li, Na, K, Rb, Cs) on the (110) surface of rutile TiO 2 . At low coverage (θ = 1/8), all alkali metals bind preferentially to bridging oxygen sites with adsorption energies in the range −4.06 to −3.33 eV, transferring nearly one full electron (0.92–0.99 |e|) to the substrate and inducing Ti 4+ → Ti 3+ reduction. The excess charge localizes preferentially at subsurface Ti sites in the form of small polarons. Diffusion barriers indicate facile motion along bridging-oxygen rows, whereas inter-row hopping is strongly hindered. Coverage effects were examined systematically for potassium: adsorption energy and charge transfer per K atom decrease monotonically with increasing θ. Strikingly, a sharp energy discontinuity occurs between θ = 4/8 and θ = 5/8 (ΔE ≈ 1 eV per atom), which we identify as a coverage-driven structural transition arising from steric packing constraints and enhanced K–K electrostatic repulsion once every (1×1) surface cell is occupied. This structural transition perfectly correlates with a dramatic drop in the work function down to an ultra-low minimum of 0.84 eV at θ=5/8, followed by a metallization- driven recovery at higher coverages. Ab initio molecular dynamics simulations confirm zigzag K arrangements at moderate coverage (θ = 1/3), while at high coverage (θ = 2/3) short-range K–K correlations emerge without long-range order. These results provide atomistic insight into the structure–activity relationships underlying alkali promotion effects on oxide-supported catalysts.

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

Progress Report on SFR Metallic Fuel Data Qualification

This report summarizes the progress of SFR metallic fuel qualification related activities, which are focused on providing quality assurance relevant information applicable to experiments irradiated during the Integral Fast Reactor (IFR) program. An overview of the metallic fuel performance data and the associated databases, including the EBR-II Fuels Irradiation & Physics Database (FIPD), Out-of-Pile Transient Database (OPTD), and TREAT Experimental Relational Database (TREXR) is included. The legacy data in the databases, including as-built, post-irradiation examination (PIE), operating parameters, and out-of-pile experiment post-test data are introduced. The SFR metallic fuel Quality Assurance Program Plan (QAPP) and its implementation to qualify these legacy data is described in detail. Important PIE data QA documents and the specifications of seven types of PIE measurements (contact profilometry, laser profilometry, neutron radiography, gamma scan, fission gas release fission gas chemistry, and metallography) are provided. Examples of the implementation of the QAPP to qualify each of those types of PIE data are provided.

Mo, Kun [Argonne National Laboratory (ANL), Argonn↗
DOE OSTI2024

Heterogeneous Solid Electrolyte Interphase Interactions Dictate Interface Instability in Sodium Metal Electrodes

Sodium (Na) metal batteries have attracted recent attention due to their low cost and high abundance of Na. However, the advancement of Na metal batteries is impeded due to key challenges such as dendrite growth, solid electrolyte interphase (SEI) fracture, and low Coulombic efficiency. This study examines the coupled electro‐chemo‐mechanical interactions governing the electrodeposition stability and morphological evolution at the Na/electrolyte interface. The SEI heterogeneities influence transport and reaction kinetics leading to the formation of current and stress hotspots during Na plating. Further, it is demonstrated that the heterogeneity‐induced Na metal evolution and its influence on the stress distribution critically affect the mechanical overpotential, contributing to a faster SEI failure. The analysis reveals three distinct failure mechanisms—mechanical, transport, and kinetic—that govern the onset of instabilities at the interface. Finally, a comprehensive comparative study of SEI failure in Na and lithium (Li) metal anodes illustrates that the electrochemical and mechanical characteristics of the SEI are crucial in tailoring the anode morphology and interface stability. This work delineates mechanistic stability regimes cognizant of the SEI attributes and underlying failure modes and offers important guidelines for the design of artificial SEI layers for stable Na metal electrodes.

25 ENERGY STORAGE↗
DOE OSTI2025

Analysis of Liquids Using the Submerged Plasma for Isotopic Detection and Elemental Resolution (SPIDER)

We developed a sensor called the Submerged Plasma for Isotopic Detection and Elemental Resolution (SPIDER) probe, which uses an atmospheric pressure glow discharge below the surface of liquids to excite species in the liquid. Through emission spectroscopy of molten salts, liquid metals, and heavy water, we demonstrated the SPIDER probe’s high resolution, accuracy, and versatility. We successfully identified trace concentrations of transition and rare-earth metals in molten salts and detected the isotopic shift of the H β → D β emission line. Our analysis revealed unconventional spectral alkali line shapes, indicating two competing excitation modes: film explosion and droplet vaporization. The film explosion mode, characterized by dense plasma, exhibited self-reversal and broadband continuum emission, while the droplet vaporization mode, associated with diffusive plasma, produced narrow-line emissions. Furthermore, by analyzing circuit transients alongside individual plasma events, we observed that film explosions generate higher currents, likely due to a shorter plasma length as the current preferentially flows through the thin liquid layer. Altogether, our results highlight the SPIDER probe’s efficacy and flexibility, making it well-suited for online material quantification of liquids in extreme environments.

AES↗
DOE OSTI2023

Challenges and Prospects of Sodium‐Ion and Potassium‐Ion Batteries for Mass Production

The exponential growth of the lithium‐ion (LIB) market is causing a significant disparity between the supply chain and demand for its resources. In this regard, sodium‐ion and potassium‐ion batteries are promising alternatives to LIBs due to their low cost. However, the larger sizes of Na + and K + ions create challenges that prevent them from achieving energy densities comparable to LIBs while maintaining an acceptable cycle life. Here, in this perspective, the aim is to evaluate the status of Na‐ion and K‐ion batteries and the challenges associated with them on both fundamental and commercial levels. The focus is on the structural instability arising from phase transitions during cycling, intricate chemical degradation processes, and potential avenues for enhancing their performance with a specific goal of improving their viability for grid‐scale energy storage. Materials production and abundance limitations for the chemistries of the state‐of‐the‐art materials and account for critical parameters from both the perspective of researchers and investors are analyzed. This analysis aims to provide insights into the strategic trade‐offs required to effectively implement the technology in real‐world applications, such as grid‐scale storage and other areas. Furthermore, the utilization of metals with low or no supply‐chain problems as an important aspect of these trade‐offs is considered.

25 ENERGY STORAGE↗
DOE OSTI2026

Enhanced Catalytic Dechlorination of Polyvinyl Chloride (PVC) and H2 Production Enabled by Synergistic Gaδ+/Ga0 Active Sites in Liquid Metal Particles

Polyvinyl chloride (PVC) is ubiquitous yet challenging to recycle due to its tendency to thermally decompose above 250 °C, releasing toxic, corrosive chlorinated compounds, and its inability to melt. Here, we report a catalytic strategy for PVC upcycling at 160 °C using gallium liquid metal particles (Ga-LMP) featuring a dynamic Ga-GaOOH core–shell architecture. These catalysts enable concurrent dechlorination and hydrogen evolution, yielding up to 7% H2 (based on initial hydrogen atoms in PVC) along with a highly dechlorinated (>95%) carbonaceous solid and aqueous HCl. Mechanistic investigations combining X-ray photoelectron spectroscopy, infrared spectroscopy, solid-state NMR, inelastic neutron scattering, and ab initio molecular dynamics reveal a synergistic interplay between Gaδ+ sites in the GaOOH shell and metallic Ga0 in the core. Cationic Ga initiates C–Cl bond activation and HCl formation, while progressive reduction of the shell exposes Ga0 sites that promote C–H activation and H2 evolution. Control experiments with a Ga salt and bulk Ga liquid metal confirmed that neither oxidation state alone can achieve both transformations efficiently. This work establishes a dynamic dual-site paradigm for liquid metal catalysis, in which the in situ evolution and coexistence of oxidized and metallic species enable sequential and cooperative bond activation pathways. These findings provide a general design principle for novel liquid metal catalysts that target challenging polymer transformations under mild conditions.

Zingg, Benjamin [ORNL] (ORCID:0009000914530153)↗
DOE OSTI1996

Nuclear Safety [Vol. 37, No. 1, January-March 1996]

Nuclear Safety is a journal that covers significant issues in the field of nuclear safety. Its primary scope is safety in the design, construction, operation, and decommissioning of nuclear power reactors worldwide and the research and analysis activities that promote this goal, but it also encompasses the safety aspects of the entire nuclear fuel cycle, including fuel fabrication, spent-fuel processing and handling, and nuclear waste disposal, the handling of fissionable materials and radioisotopes, and the environmental effects of all these activities. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS: 1 A Decision Support System for Maintenance Management of a Boiling-Water Reactor Power Plant, J. H. Shen, A. Ray, and S. Levine; ACCIDENT ANALYSIS: 12 On Prediction of the Ignition Potential of Uranium Metal and Hydride, M. Epstein, W. Luangdilok, M. G. Plys, and H. K. Fauske; 26 An Overview of the Primary Parameters and Methods for Determining Condensation Heat Transfer to Containment Structures, J. Green and K. Almenas; DESIGN FEATURES: 49 Modem Tornado Design of Nuclear and Other Potentially Hazardous Facilities, J. D. Stevenson and Y. Zaho; U.S. NUCLEAR REGULATORY COMMISSION INFORMATION AND ANALYSES: 73 1994 Accident Sequence Precursor Program Results, R. J. Belles, J. W. Cletcher, D. A. Coplnger, B. W. Dolan, J. W. Minarick, and P. D. O'Reilly; ANNOUNCEMENTS: 93 American Institute of Chemical Engineers (AlChE) Spring 1997 National Meeting; 94 European Safety and Reliability Association International Conference on Safety and Reliability ESREL ’97; 95 Criticality Safety Challenges in the Next Decade; 96 21st International Symposium on the Scientific Basis for Nuclear Waste Management; 84 The Authors; 88 Letter to the Editor; 90 Indexes to Nuclear Safety, Volume 36.

05 NUCLEAR FUELS↗
DOE OSTI2025

Geospatial modeling of near subsurface temperatures of the contiguous United States for assessment of materials degradation

Abstract Understanding subsurface temperature variations is crucial for assessing material degradation in underground structures. This study maps subsurface temperatures across the contiguous United States for depths from 50 to 3500 m, comparing linear interpolation, gradient boosting (LightGBM), neural networks, and a novel hybrid approach combining linear interpolation with LightGBM. Results reveal heterogeneous temperature patterns both horizontally and vertically. The hybrid model performed best achieving a root mean square error of 2.61 °C at shallow depths (50–350 m). Model performance generally decreased with depth, highlighting challenges in deep temperature prediction. State-level analyses emphasized the importance of considering local geological factors. This study provides valuable insights for designing efficient underground facilities and infrastructure, underscoring the need for depth-specific and region-specific modeling approaches in subsurface temperature assessment.

Science & Technology - Other Topics↗
DOE OSTI2026

The high-valent vanadium chemistry of isoindoline chelates

Isoindoline-based chelates, in particular bis(arylimino)isoindolines, have shown extensive metal binding chemistry. Although this chemistry has been explored for the middle and late transition metal ions, little work has been carried out on early transition metal complexes. In this article, we present the first examples of vanadium coordinated using four bis(arylimino)isoindolines, in which the aryl groups are pyrazole, indazole, benzimidazole, and pyridine (ligands 1–4 , respectively). We isolated five complexes using vanadyl sulfate or vanadyl acetylacetonate as the vanadium source. In all cases, the ligands bound in a meridional mode, and for four of the complexes, the vanadium ion was observed in the V(v) oxidation state. Three of the ligands ( 1–3 ) formed VO 2 complexes with vanadyl sulfate and vanadyl acetylacetonate, but the bis(pyridylimino)isoindoline (ligand 4 ) formed a V(v) oxosulfonato complex with the former starting material and a vanadyl V(iv) acetylacetonate with the latter starting material. All metal compounds were structurally elucidated by X-ray crystallographic methods, and we probed their electronic structures using DFT methods.

Bore, Joan C. [Univ. of Akron, OH (United States)]↗
DOE OSTI2024

Making Plasticized Polymer Electrolytes Stable Against Sodium Metal for High‐Energy Solid‐State Sodium Batteries

Solid polymer electrolytes based on plastic crystals are promising for solid-state sodium metal (Na 0 ) batteries, yet their practicality has been hindered by the notorious Na 0 -electrolyte interface instability issue, the underlying cause of which remains poorly understood. Here, in this study, by leveraging a model plasticized polymer electrolyte based on conventional succinonitrile plastic crystals, we uncover its failure origin in Na 0 batteries is associated with the formation of a thick and non-uniform solid electrolyte interphase (SEI) and whiskery Na 0 nucleation/growth. Furthermore, we design a new additive-embedded plasticized polymer electrolyte to manipulate the Na 0 deposition and SEI formulation. For the first time, we demonstrate that introducing fluoroethylene carbonate (FEC) additive into the succinonitrile-plasticized polymer electrolyte can effectively protect Na 0 against interfacial corrosion by facilitating the growth of dome-like Na 0 with thin, amorphous, and fluorine-rich SEIs, thus enabling significantly improved performances of Na//Na symmetric cells (1,800 h at 0.5 mA cm −2 ) and Na//Na 3 V 2 (PO 4 ) 3 full cells (93.0 % capacity retention after 1,200 cycles at 1 C rate in coin cells and 93.1 % capacity retention after 250 cycles at C/3 in pouch cells at room temperature). Our work provides valuable insights into the interfacial failure of plasticized polymer electrolytes and offers a promising solution to resolving the interfacial instability issue.

25 ENERGY STORAGE↗
DOE OSTI2021

Design and Realization of Ohmic and Schottky Interfaces for Oxide Electronics

Understanding band alignment and charge transfer at complex oxide interfaces is critical to tailoring and utilizing their diverse functionality. Toward this goal, both Ohmic- and Schottky-like charge transfers at oxide/oxide semiconductor/metal interfaces are designed and experimentally validated. A method for predicting band alignment and charge transfer in ABO 3 perovskites is utilized, where previously established rules for simple semiconductors fail. The prototypical systems chosen are the rare class of oxide metals, SrBO 3 with B = V–Ta, when interfaced with the multifaceted semiconducting oxide, SrTiO 3 . For B = Nb and Ta, it is confirmed that a large accumulation of charge occurs in SrTiO 3 due to the higher energy Nb and Ta states relative to Ti. Furthermore, this gives rise to a high mobility metallic interface, which is an ideal epitaxial oxide/oxide Ohmic contact. On the contrary, for B = V, there is no charge transfer into the SrTiO 3 interface, which serves as a highly conductive epitaxial gate metal. Going beyond these specific cases, this work opens the door to integrating the vast phenomena of ABO 3 perovskites into a wide range of practical devices.

36 MATERIALS SCIENCE↗