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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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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 OSTI2024

Multiple Peaks and a Long Precursor in the Type IIn Supernova 2021qqp: An Energetic Explosion in a Complex Circumstellar Environment

Abstract We present optical photometry and spectroscopy of the Type IIn supernova (SN) 2021qqp. Its unusual light curve is marked by a long precursor for ≈300 days, a rapid increase in brightness for ≈60 days, and then a sharp increase of ≈1.6 mag in only a few days to a first peak ofM r ≈ −19.5 mag. The light curve then declines rapidly until it rebrightens to a second distinct peak ofM r ≈ −17.3 mag centered at ≈335 days after the first peak. The spectra are dominated by Balmer lines with a complex morphology, including a narrow component with a width of ≈1300 km s −1 (first peak) and ≈2500 km s −1 (second peak) that we associate with the circumstellar medium (CSM) and a P Cygni component with an absorption velocity of ≈8500 km s −1 (first peak) and ≈5600 km s −1 (second peak) that we associate with the SN–CSM interaction shell. Using the luminosity and velocity evolution, we construct a flexible analytical model, finding two significant mass-loss episodes with peak mass loss rates of ≈10 and ≈5M ⊙ yr −1 about 0.8 and 2 yr before explosion, respectively, with a total CSM mass of ≈2–4M ⊙ . We show that the most recent mass-loss episode could explain the precursor for the year preceding the explosion. The SN ejecta mass is constrained to be ≈5–30M ⊙ for an explosion energy of ≈(3–10) × 10 51 erg. We discuss eruptive massive stars (luminous blue variable, pulsational pair instability) and an extreme stellar merger with a compact object as possible progenitor channels.

Astronomy & Astrophysics↗
DOE OSTI2026

Thin Film Synthesis of SrZn2P2 with SrI2 Post-Annealing for Enhanced Crystallinity and Optoelectronic Quality

Ternary Zintl phosphides are promising light-absorbing semiconductors for thin-film optoelectronic applications, but strategies for controlling their microstructure and optoelectronic quality remain underexplored. Here, we report the synthesis of phase-pure SrZn2P2 thin films using radio-frequency co-sputtering in a PH3 + Ar atmosphere and investigate the impact of post-growth processing on their structural and optical properties. Grazing-incidence X-ray scattering and Raman spectroscopy confirm the formation of crystalline SrZn2P2 films over a finite compositional window. Optical measurements reveal clear absorption near the direct-band-gap energy (~1.8 eV) and near-band-edge photoluminescence. Further, we have studied the effects of chemically compatible halide-assisted annealing. It is found that SrI2 treatments lead to pronounced grain growth and reduced diffraction peak broadening while preserving phase purity, in contrast to rapid thermal or forming-gas annealing. Notably, annealing with SrI2 at 450 degrees C significantly enhances both the intensity and spatial uniformity of the photoluminescence, thus connecting the observed microstructural consolidation with improved radiative recombination. Our study demonstrates that halide-assisted annealing provides an effective pathway for microstructural control in SrZn2P2 thin films and highlights a generalizable processing strategy for advancing Zintl phosphide semiconductors toward optoelectronic applications.

14 SOLAR ENERGY↗
DOE OSTI2026

Magnetism and magnetoelastic effect in the two-dimensional van der Waals multiferroic CuCrP 2 ⁢S 6

Here, we report a magnetic and neutron diffraction study on the ground state magnetism and field evolution of single-crystal van der Waals multiferroic CuCrP 2 ⁢S 6 . The ordered moments align along the 𝑏 axis in the "𝐴-type" antiferromagnetic configuration with a spin-flop transition along the same direction. Field application along 𝑎 introduces a smooth transition to a fully polarized ferromagnetic state via in-plane spin rotation. These findings resolve the ambiguity of the ground state magnetization direction in CuCrP 2 ⁢S 6 and uncover its field responses, providing a firm basis for future magnetoelectric study. A magnetoelastic coupling effect connecting the interlayer spacing and the magnetic order was further revealed, highlighting the out-of-plane strain as an effective control knob for tuning magnetism both in this system and in related van der Waals magnets.

Guo, Jiasen [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2026

Molecular dynamics based study on the effects of cation size on the local structure and diffusion in polymerized ionic liquids

We have used coarse-grained molecular dynamics simulations to understand the effect of cation size on ion diffusion in polymerized ionic liquids at temperatures well above the glass transition temperature of the polymers. We investigated dependencies of the diffusion constant on the cation radius and static dielectric constant and interpreted these results in terms of underlying structural changes, and decoupling phenomenon. We have found non-monotonic effects of the cation radius on the diffusion constant, with a maximum at an intermediate radius resulting from two different size dependent effects. Changes in the radial distribution functions characterizing spatial distribution of cations with respect to anions result in a monotonic increase in the coordination number. This yields an increase in the effective interaction energy as a function of cation radius, which can explain the decrease in the diffusion constant. This increase is counteracted at small cation radii by a corresponding increase in decoupling of cation and anion dynamics. In addition, the diffusion constant is found to increase on increasing the static dielectric constant for all radii of the cations. These results highlight the significant role of decoupling in designing polymerized ionic liquids with an enhanced diffusion constant of cations.

Gillespie, Colin [ORNL] (ORCID:0000000320287080)↗
DOE OSTI2026

Techno-Economic Evaluation of Electrified Vehicle Options in Drayage Fleets

The electrification of drayage fleets offers potential economic and operational benefits, but the financial viability of electrified vehicles remains sensitive to battery cost, energy price, and fleet usage patterns. While total cost of ownership (TCO) is a useful benchmark, fleet operators and investors are equally concerned with investment performance metrics such as payback period (PB) and Internal Rate of Return (IRR), which better reflect financial risks and investment return timelines. This study develops a unified techno-economic framework that jointly evaluates TCO, PB, and IRR to determine when electrified trucks become cost-effective alternatives to diesel trucks. Building on a previously developed cost modeling tool and using real-world telematics data from a Class 8 drayage fleet at the Port of Savannah, the analysis incorporates projected battery cost trajectories, electricity and diesel price trends, vehicle efficiency improvements, and multiple battery capacities. Parameter ranges reflect widely cited projections and observed drayage-duty-cycle variability. A surrogate-modeling method approximates economic performance across thousands of battery cost–electricity price combinations, enabling high-resolution identification of conditions that achieve TCO parity, acceptable PB thresholds, and target IRR levels. Additionally, the study estimates the evolving share of the fleet that can feasibly electrify over time under multiple economic metrics. This integrated framework offers a novel, data-driven approach to inform risk-aware decision-making for fleet electrification and supports investment planning under evolving cost and operational conditions.

Sun, Ruixiao [ORNL] (ORCID:0000000341768676)↗
DOE OSTI2026

Growth of deuterium supersaturated surface layer with increasing ion flux and fluence in plasma-exposed tungsten

Deuterium supersaturated surface layer (DSSL) in tungsten, a few nm thick layer exhibiting extremely high deuterium content (> 5%), has been studied as a function of deuterium plasma ion flux and fluence. Tungsten samples were exposed at 400 K and deuterium ion energy of ∼ 60 eV. The deuterium ion flux spanned over an order of magnitude, being 7.3 × 10 20 , 4.2 × 10 21 , and 3.8 × 10 22 D/m 2 . The fluence ranged from 3.4 × 1024 to 3.4 × 1025 D/m2. The samples and their deuterium content were analyzed by nuclear reaction analysis (NRA), scanning transmission electron microscopy (STEM), and thermal desorption spectroscopy (TDS). The largest thickness of DSSL was found to be around 10.5 nm and was observed in the case of the highest exposure flux and fluence, whereas the layer was only about 3.8 nm thick in the case of the lowest value of the two parameters. The thickness of the DSSL was found to monotonically increase with both deuterium flux and fluence. Finally, similar to the thickness, the estimated D concentration seems to follow the same trend, increasing from the lowest value of around 3 at.% to the highest value of around 5 at.%.

Deuterium↗
DOE OSTI2024

Optimizing Deep Geothermal Drilling for Energy Sustainability in the Appalachian Basin

This study investigates the geological and geomechanical characteristics of the MIP 1S geothermal well in the Appalachian Basin to optimize drilling and address the wellbore stability issues encountered. Data from well logs, sidewall core analysis, and injection tests were used to derive elastic and rock strength properties, as well as stress and pore pressure profiles. A robust 1D-geomechanical model was developed and validated, correlating strongly with wellbore instability observations. This revealed significant wellbore breakout, widening the diameter from 12 ¼ inches to over 16 inches. Advanced technologies like Cerebro Force™ In-Bit Sensing were used to monitor drilling performance with high accuracy. This technology tracks critical metrics such as bit acceleration, vibration in the x, y, and z directions, Gyro RPM, stick-slip indicators, and bending on the bit. Cerebro Force™ readings identified hole drag caused by poor hole conditions, including friction between the drill string and wellbore walls and the presence of cuttings or debris. This led to higher torque and weight on bit (WOB) readings at the surface compared to downhole measurements, affecting drilling efficiency and wellbore stability. Optimal drilling parameters for future deep geothermal wells were determined based on these findings.

Environmental Sciences & Ecology↗
DOE OSTI2026

Salt to Metal to Salt Heat Transfer in Narrow Fuel Pins (Final CRADA Report)

This work focused on improving the understanding and modeling of conjugate heat transfer in the Stable Salt Reactor (SSR), particularly the transfer of heat from molten fuel salt inside narrow fuel pins, through the metal cladding and into the surrounding coolant salt.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2026

High-Temperature SiC Cladding End Plug Irradiation Design and HFIR Readiness

This report documents the design of a High Flux Isotope Reactor (HFIR) irradiation experiment intended to evaluate irradiation effects on the hermeticity of silicon carbide (SiC) end plug specimens under a radial fast neutron flux gradient at representative light-water reactor (LWR) temperatures of approximately 300 °C. The overarching goal of this work is to statistically evaluate SiC end plug hermeticity and mechanical properties following irradiation using the high-throughput irradiation capability discussed here. Each specimen consists of a short section of SiC fiber–reinforced SiC (SiC/SiC) tube with a single monolithic SiC end plug joined to one end. The experiment allows up to 66 specimens to be irradiated in six different stacks within a dry, sealed irradiation capsule derived from the previously developed high-temperature SiC/SiC cladding bowing experiment. The neutronics basis, thermal analysis, and HFIR readiness of the experiment are discussed in this report for two possible design cases. The first design case is based on existing approval documentation and components that are on hand and approved for use, so the experiment insertion would require only specimen receipt, specimen pre-irradiation characterization, experiment assembly, and final fabrication package approval. The second design case provides improved thermal robustness and the preferred end plug geometry but requires fabrication of a modified holder and revisions to the HFIR approval documentation, in addition to the other activities required for the first design case, before insertion.

Hott, Daniel [Oak Ridge National Laboratory (ORNL)↗
DOE OSTI2025

Establishing model credibility for process-microstructure-property relationships in additive manufacturing using exascale computing

Additive Manufacturing (AM) of alloys holds significant promise as a disruptive technology in various industries, yet its adoption is often hindered by challenges in achieving consistent part quality. These issues are primarily due to the complex process-microstructure-property (PSP) relationships inherent to AM. Computational models can greatly aid in understanding these relationships, but their widespread impact and adoption has been limited by a lack of validated, open-source, and computationally efficient PSP modeling frameworks and hardware limitations. Here, this study leverages the ExaAM software suite and data from the AMBench-2018 series of laser powder bed fusion (LPBF) benchmark experiments to perform a comprehensive model assessment, including verification, validation, sensitivity analysis, and uncertainty quantification. The RADICAL-EnTK workflow manager was used to perform an ensemble of heat transport, solidification, and mechanical response simulations on the exascale computer Frontier, considering uncertainties in critical model inputs such as laser spot size and nucleation parameters, and consisting of 125 explicit grain structure simulations and 7875 crystal plasticity simulations. For a selected location within the Inconel 625 AMBench-2018 test artifact, sensitivity analysis and uncertainty quantification were performed using the predicted distributions of grain structure and mechanical properties. Qualitative agreement was found between the predicted grain size and texture and the observed AMBench-2018 microstructure, the mean predicted yield stress was within 5% of the experimental measurement mean, and the mean predicted engineering stress at 5% strain was within 10% of the experimental measurement mean. The insights gained from development and validation of the ExaAM PSP modeling framework will help guide future directions for enhancing the credibility and reliability of PSP models in AM, thereby accelerating the adoption of AM technologies in various industries.

Additive manufacturing↗
DOE OSTI2023

Synthesis of Ultra‐Incompressible and Recoverable Carbon Nitrides Featuring CN 4 Tetrahedra

Abstract Carbon nitrides featuring three‐dimensional frameworks of CN 4 tetrahedra are one of the great aspirations of materials science, expected to have a hardness greater than or comparable to diamond. After more than three decades of efforts to synthesize them, no unambiguous evidence of their existence has been delivered. Here, the high‐pressure high‐temperature synthesis of three carbon–nitrogen compounds,tI14‐C 3 N 4 ,hP126‐C 3 N 4 , andtI24‐CN 2 , in laser‐heated diamond anvil cells, is reported. Their structures are solved and refined using synchrotron single‐crystal X‐ray diffraction. Physical properties investigations show that these strongly covalently bonded materials, ultra‐incompressible and superhard, also possess high energy density, piezoelectric, and photoluminescence properties. The novel carbon nitrides are unique among high‐pressure materials, as being produced above 100 GPa they are recoverable in air at ambient conditions.

Chemistry↗
DOE OSTI2025

Strong anharmonicity dictates ultralow thermal conductivities of type-I clathrates

Type-I clathrate solids have attracted significant interest due to their ultralow thermal conductivities and sub- sequent promise for thermoelectric applications, yet the mechanisms underlying these properties are not well understood. Here, we extend the framework of vibrational dynamical mean-field theory (VDMFT) to calculate temperature-dependent thermal transport properties of solids using a many-body Green’s function approach. When applied to a coarse-grained description of 𝑋 8 Ga 16 Ge 30 , where 𝑋= Ba, Sr, we find that nonresonant scattering between cage acoustic modes and rattling modes leads to a reduction of acoustic phonon lifetimes and thus thermal conductivities. Moreover, we find that the moderate temperature dependence of conductivities above 300 K, which is consistent with experimental measurements, cannot be reproduced by textbook perturbation theory calculations, which predict a 𝑇 −1 dependence. Therefore, we suggest that nonperturbative anharmonic effects, including four- and higher-phonon scattering processes, are responsible for the ultralow thermal conductivities of type-I clathrates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Nine lensed quasars and quasar pairs discovered through spatially extended variability in Pan-STARRS

We present the proof of concept of a method for finding strongly lensed quasars using their spatially extended photometric variability through difference imaging in cadenced imaging survey data. We applied the method to Pan-STARRS, starting with an initial selection of 14 107Gaiamultiplets with quasar-like infrared colours from WISE. We identified 229 candidates showing notable spatially extended variability during the Pan-STARRS survey period. These include 20 known lenses and an additional 12 promising candidates for which we obtained long-slit spectroscopy follow-up. This process resulted in the confirmation of four doubly lensed quasars, four unclassified quasar pairs, and one projected quasar pair. Only three are pairs of stars or quasar+star projections. The false-positive rate accordingly is 25%. The lens separations are between 0.81″ and 1.24″, and the source redshifts lie betweenz = 1.47 andz = 2.46. Three of the unclassified quasar pairs are promising dual-quasar candidates with separations ranging from 6.6 to 9.3 kpc. We expect that this technique is a particularly efficient way to select lensed variables in the upcomingRubin-LSST, which will be crucial given the expected limitations for spectroscopic follow-up.

Astronomy & Astrophysics↗
DOE OSTI2026

Heterobimetallic Iridium-Niobia Catalyst for Efficient and Selective Methane Ammonia Reforming

A Surface OrganoMetallic Chemistry (SOMC) approach, leveraging a molecularly defined heterobimetallic niobium–iridium complex, was used to prepare a mesoporous SBA-15 silica-supported Ir-NbOx catalyst. The resulting Ir-NbOx/SiO2 catalyst exhibited excellent catalytic performance in selective methane/ammonia reforming. Specifically, the Ir-NbOx/SiO2 catalyst showed significantly higher activity (turnover frequency 8.5 s–1), selectivity (75%), and stability than the Ir/SiO2 analog, whereas the NbOx/SiO2 counterpart was almost inactive. This contrasts with ethane/ammonia reforming via C–C cleavage, for which the bimetallic Ir-NbOx/SiO2 was less active than Ir/SiO2, demonstrating tuned selectivity toward C–H activation rather than C–C cleavage due to the Ir/NbOx synergy. Importantly, an Ir-NbOx/SiO2 reference catalyst, prepared by conventional impregnation/calcination/reduction steps, was found to be inactive, highlighting the value of the SOMC catalyst preparation approach using well-defined heterobimetallic precursors. These results represent a significant advance over existing catalysts due to the atomic-scale synergy between Ir and NbOx sites, enabling access to activity and selectivity regimes inaccessible to monometallic analogs.

Wu, Jiachun↗
DOE OSTI2026

Electron temperature relations and the direct N, O, Ne, S, and Ar abundances of 49 959 star-forming galaxies in DESI data release 2

We present the largest direct-method abundance catalogue of galaxies to date, containing measurements of 49 959 star-forming galaxies at z<0.96 from DESI (Dark Energy Spectroscopic Instrument) data release 2. By directly measuring electron temperatures across multiple ionization zones, we provide constraints on a number of electron temperature relations. Using the temperature measurements, we derive reliable abundances for N, O, Ne, S, and Ar, and measure the evolution of abundances and abundance ratios of as a function of metallicity and other galaxy properties. Our measurements include direct oxygen abundances for 49 507 galaxies, leading to the discovery of the two most metal-poor galaxies in the nearby Universe, with oxygen abundances of 12+log⁡(O/H)=6.77−0.03+0.03 dex (1.2 per cent Z⊙⁠) and 12+log⁡(O/H)=6.81−0.04+0.04 dex (1.3 per cent Z⊙⁠). We identify a rare outlier population of 24 galaxies with high-N/O ratios at low metallicity, reminiscent of galaxy abundances observed in the early Universe. We find the Ne/O ratio is constant at low metallicity but increases gradually at 12+log(O/H)>8.105±0.004 dex. We show that the S/O and Ar/O abundance ratios are strongly correlated, consistent with the expected additional Type Ia enrichment channel for S and Ar. In this work, we present an initial survey of the key properties of the sample, with this data set serving as a foundation for extensive future work on galaxy abundances at low redshift.

Scholte, D. [Edinburgh U., Inst. Astron.] (ORCID:0↗
DOE OSTI2024

Computational modeling of coupled mechanical damage and electrochemistry in ternary oxide composite electrodes

Performance degradation of ternary layered oxide cathodes largely originates from their loss of structural integrity in cyclic usage. Mechanical damage, such as intergranular fracture of the active particles, is not only a mechanical cleavage process but also interferes with electrochemical kinetics such as infiltration of liquid electrolyte, surface corrosion of the constituent primary particles, and may eventually isolate the primary grains from the electron conducting network. Here, in this work, we develop a computational framework that integrates electrochemistry of a LiNi x Mn y Co 1−x−y O 2 (NMC) composite cathode with mechanical damage of the active particles. To fully examine the intricate chemomechanical behavior of the electrode, we evaluate the effects of the anisotropic material properties, the influence of mechanical potential on Li transport, and the concurrent intergranular fracture and electrolyte penetration along the grain boundaries upon multiple cycles. Electrolyte infiltration benefits capacity retention but aggravates further mechanical damage by corrosion. Structural failure mostly occurs in the first charging due to the anisotropic mechanical strain between the primary grains, while the resulting damage remains stable in the later few cycles. The results are consistent with experimental observations and the integration of electrochemistry and mechanical failure enables a step further understanding of the complex mechanism of battery degradation.

Battery degradation↗