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DOE OSTI2026

Scattering theory of frequency-entangled biphoton states facilitated by cavity polaritons

The use of quantum light to probe exciton properties in semiconductor and molecular nanostructures typically occurs in the low-intensity regime. A substantial enhancement of exciton-photon coupling can be achieved with photonic cavities, where excitons hybridize with cavity modes to form polariton states. Here, to provide a theoretical framework for interpreting emerging experimental efforts in this direction, we develop a scattering theory describing the interaction of frequency-entangled photon pairs with cavity polariton and bipolariton states under various coupling regimes. Employing the Tavis-Cummings model in combination with our scattering approach, we present a quantitative analysis of how the interaction of the entangled photon pair with the polariton or bipolariton modifies its joint spectral amplitude (JSA). Specifically, we examine the effects of the cavity-mode steady-state population, exciton-cavity coupling strength, and different forms of the input photon JSA. Our results show that the entanglement entropy of the scattered photons is highly sensitive to the interplay between the input JSA and the spectral line shapes of the polariton resonances, emphasizing the cavity filtering effects. We suggest that biphoton-scattering quantum light spectroscopy best serves as a sensitive probe of polariton and bipolariton states in the photon-vacuum cavity state. Our approach is not only robust to various regimes of cavity-exciton coupling, but also amenable to extensions beyond the Tavis-Cummings model, enabling the representation of a broad class of molecular systems and solid state quantum materials.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Material Properties and Modeling of Room Temperature Vulcanizing Silicone

Room Temperature Vulcanizing silicone (RTV) is a high-temperature adhesive that has successfully been used as a gap-filler between Thermal Protection System (TPS) tiles for heatshields on numerous missions. It is also used to bond instrumentation plugs such as temperature and pressure sensors into the heatshields. While RTV has been traditionally assumed to be a non-porous and non-ablating material, numerous experiments have shown that RTV pyrolyzes and becomes highly porous as it is heated. Heating RTV has also shown swelling, or intumescence, which can pose unique problems that lead to roughness induced boundary-layer transition, surface oxide formation and contamination of heat shield sensors. Therefore, it is crucial to understand and model the intumescence phenomenon of RTV. As data for RTV material properties is limited, the first step in modeling RTV is to collect material properties such as pyrolysis mass-loss, microstructure change, virgin and char porosity, etc. which was performed in our initial study. Additionally, thermomechanical properties such as Young’s modulus and Poisson ratio are required for modeling the intumescence of RTV, which were taken from literature and the coefficient of thermal expansion was collected using in-situ heating and Micro Computed Tomography (µ-CT) in previous studies. Finally, numerous other properties such as pyrolysis gas properties, virgin and char thermal conductivity and specific heat were compiled from previous experiments and literature into a material database that can be used for simulations. In Porous Material Analysis Toolbox based on OpenFOAM (PATO) [4], structural mechanics coupled with material response was used for simulating the intumescence of RTV as it is heated. However, since the permeability of the material is very low, the pyrolysis gas creates an internal pressure build-up as the material is being heated, significantly contributing to the deformation of the material. To correctly characterize this phenomenon, additional physics models were implemented into PATO's stress analysis solver, and results were compared with RTV dilatometry test data as a preliminary verification case. Future work will include experiments of RTV at the Plasmatron X facility and the in-situ heating cell with µ-CT, and improvement of simulation tools to more accurately model RTV intumescence.

PATO↗

DOE OSTI2026

Discovery of magnetic-field-tunable density modulations and spin tilting in a layered altermagnet

Altermagnets recently emerged as a new class of magnetic materials, arising from specific spin crystal symmetries. They exhibit a spin-polarized electronic band structure similar to ferromagnets, yet possess zero net magnetization, promising exotic properties. Here we study a layered triangular lattice altermagnet, cobalt-intercalated NbSe 2 using scanning tunneling microscopy and spectroscopy (STM/S). Spectroscopic-imaging STM and spin-polarized STM reveals emergent 2 a 0 tri-directional charge and spin density modulations on the selenium surface. Density functional theory simulations suggest these modulations reflect the underlying cobalt superstructure. We discover that an out-of-plane magnetic field tunes the modulation amplitudes and the electronic density-of-states in a manner dependent on the field direction and strength. This behavior is attributed to the field-induced tilting of cobalt spins, which can have profound implications on the electronic properties of the altermagnet. Our results provide atomic-scale insights to uncover a magnetic-field tunable altermagnetic band structure, highlight the importance of understanding spin canting in altermagnets.

condensed-matter physics↗

DOE OSTI2026

Formation of Bimetallic Nanoparticles via Exsolution Using a Reducible Metal Oxide Capping Layer

Bimetallic nanoparticles are promising catalysts that can improve performance in heterogeneous catalysis and solid-state electrochemistry. Exsolution is a useful method for forming such nanoparticles; however, it is limited by the elements present within the host oxide lattice. Here, in this work, we develop and demonstrate a strategy to form bimetallic particles from La 0.5 Sr 0.5 Ti 0.94 Ni 0.06 O 3 (LSTN) exsolution and using a reducible SnO 2 capping layer, expanding the range of elements available for bimetallic nanoparticle formation. Using this capping layer strategy, we formed nickel–tin (Ni 0 –Sn 0 ) bimetallic nanoparticles via exsolution. We used in situ near-ambient pressure X-ray photoelectron spectroscopy to monitor surface chemical changes during exsolution, showing that first, SnO 2 volatilized. This SnO 2 loss exposed the perovskite surface of LSTN to reducing conditions, which induced Ni exsolution, and compounded with SnO 2 reduction led to the formation of bimetallic Ni 0 –Sn 0 particles. To evaluate the associated microstructural evolution, we measured grazing incidence small-angle X-ray scattering (GISAXS), which confirmed the loss of the SnO 2 capping layer, and scattering simulations suggested the formation of bimetallic particles. We confirmed the bimetallic nanoparticle composition and morphology by Auger spectroscopy and scanning transmission electron microscopy. The resulting bimetallic nanoparticles were smaller and more thermally stable than the monometallic Ni counterparts on LSTN. This capping layer and exsolution approach allow synthesizing multimetallic nanoparticles and can be applied to other reducible metal oxides and perovskite hosts, broadening the compositional space for advanced catalytic materials.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Dark Energy Survey year 6 results: Magnification modeling and its impact on galaxy clustering and galaxy-galaxy lensing cosmology

Gravitational lensing magnification alters the observed spatial distribution of galaxies and must be accounted for to prevent biases in cosmological probes of the large-scale structure. We investigate its effects on the Dark Energy Survey Year 6 galaxy clustering and galaxy-galaxy lensing analyses using the fiducial lens (position tracer) sample M ag L im++. Magnification bias is parameterized by a coefficient that describes the response of the number of selected objects per unlensed area element to a change in the lensing convergence. We quantify this coefficient using the BALROG synthetic source injection catalog to account for the complexity of the selection function, and compare these results with simplified estimates. The resulting values of the magnification coefficients for each redshift bin are [3.16 ± 0.08, 2.76 ± 0.21, 4.09 ± 0.15, 4.42 ± 0.16, 4.90 ± 0.29, 4.83 ± 0.25]. Relative to Year 3, this analysis provides more precise and accurate magnification bias estimates through a larger BALROG area and reweighting to better match the data properties. Here, the cosmological results are robust when tested against various magnification parameter prior choices and also when adding cross-clustering between lens redshift bins. Neglecting magnification, however, introduces significant systematic shifts: relative to the fiducial analysis with Gaussian priors centered on the BALROG -derived estimates, we observe shifts of 1.37σ in S 8 and -0.84σ in Ω m (with cosmic shear included: -0.61σ in S 8 and -0.71σ in Ω m ), in agreement with findings from simulated data, demonstrating that magnification must be modeled to avoid biases. Freeing the magnification bias in lens bin 2 leads to unphysical negative values, further justifying its exclusion from the fiducial Year 6 analysis.

Cosmological parameters↗

DOE OSTI2026

Fast Growth of Ga2O3 on Highly Offcut (100)-Oriented Substrates

Beta-Ga2O3 has emerged as a leading candidate for next-generation power electronics, radio frequency (RF) switches, and extreme environment electronics due to a wide band gap (4.6 - 4.9 eV), high dopability (approximately 40 meV activation energy for an isolated silicon donor), and melt growth characteristics resulting in commercially available 4-inch substrates and commercial demonstrations of 6-inch substrates by multiple techniques. The (100) surface of Ga2O3 is highly desirable from a device and epitaxy standpoint - bulk growth of (100) material is more scalable than (010), the surface is nearly lattice-matched to p-type partner NiO, and Al2O3 incorporates at higher concentrations without phase separation. More importantly, the impact ionization coefficients along the [100] direction are low, leading to the highest possible critical fields. This is advantageous compared to the current state of the art, (001), due to reduced surface defects and increased possible breakdown voltage. However, the epitaxial growth rate on (100) surfaces is less than 10% of other faces due to weak bonding and favorable desorption, and on-axis (100) growth easily forms twin domains. Recent demonstrations have shown growth rate improvements from 0.4 nm/min to 1.5 nm/min by growing on (100) wafers that are offcut 6 degrees in the -c direction. These films show step-flow growth from (20-1) step-edges and high electron mobility due to suppressed twins. Despite these exciting results, offcuts greater than 6 degrees have not been explored due to the waste associated with grinding and polishing large offcuts. In this talk we will discuss the molecular beam epitaxy (MBE) growth and properties of Beta-Ga2O3 grown on (100) substrates offcut in the -c direction up to 13.4 degrees. These large offcuts are enabled by edge-fed film-defined growth (EFG) where the offcut is grown into the surface by pulling the crystal through the EFG die with the seed crystal rotated by the desired offcut angle. We will demonstrate that 13.4 degrees offcut substrates still exhibit a terraced (100) surface, and that a >10x increase (>5 nm/min) in growth rate is achieved. As previously reported on lower offcuts, we observe reversal of substrate twin domains around the (001) direction at the substrate-epilayer interface. We will discuss electrical properties including record-low (by MBE) unintentional doping densities of < 5E15 cm-3 and critical breakdown field in Schottky barrier diodes comparable with state-of-the-art (001) Ga2O3 without edge termination.

36 MATERIALS SCIENCE↗

DOE OSTI2025

32 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery

Abstract Large language models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent developments demonstrate that the latest class of models are able to integrate structured and unstructured data, assist in hypothesis generation, and streamline research workflows. To explore the frontier of LLM capabilities across the research lifecycle, we review applications of LLMs through 32 total projects developed during the second annual LLM hackathon for applications in materials science and chemistry, a global hybrid event. These projects spanned seven key research areas: (1) molecular and material property prediction, (2) molecular and material design, (3) automation and novel interfaces, (4) scientific communication and education, (5) research data management and automation, (6) hypothesis generation and evaluation, and (7) knowledge extraction and reasoning from the scientific literature. Collectively, these applications illustrate how LLMs serve as versatile predictive models, platforms for rapid prototyping of domain-specific tools, and much more. In particular, improvements in both open source and proprietary LLM performance through the addition of reasoning, additional training data, and new techniques have expanded effectiveness, particularly in low-data environments and interdisciplinary research. As LLMs continue to improve, their integration into scientific workflows presents both new opportunities and new challenges, requiring ongoing exploration, continued refinement, and further research to address reliability, interpretability, and reproducibility.

Computer Science↗

NASA NTRS2026

Molecular Inventory and Comparative Organic Profiling of A Homogenized Aggregate Sample From Asteroid (101955) Bennu

Evaluating the distribution and diversity of solvent-soluble organic molecules in extraterrestrial materials provide information about the physicochemical environments where prebiotic chemistry occurred and is essential for assessing the inventory of prebiotic compounds available to the early Earth. In this work, we conducted a comprehensive molecular characterization of solvent-soluble organic compounds in a homogenized aggregate sample (ID: OREX-800107-128) of unsorted regolith from asteroid (101955) Bennu returned by NASA’s OSIRIS-REx mission. Using two-dimensional gas chromatography coupled with high-resolution time-of-flight mass spectrometry (GC×GC-HRMS), we identified 87 organic compounds across several molecular classes, including alkanes, polycyclic aromatic hydrocarbons, and nitrogen-, oxygen-, and sulfur-bearing species. Comparison with the organic inventory of CI (Orgueil), C2-ungrouped (Tagish Lake and Tarda), and CM2 (Murchison) carbonaceous chondrites revealed that Bennu sample OREX-800107-128 is most similar to Tagish Lake and Tarda yet compositionally distinct from all of these meteorites. This Bennu sample exhibits a relatively high abundance of low-molecular-weight aromatics (e.g., toluene), pyridine derivatives, and sulfur species such as dimethyl sulfite, consistent with episodic low-temperature aqueous alteration. The presence of these organic compounds suggests that this material experienced chemically diverse processes in the parent body conducive to complex organic synthesis, including aldol condensation reactions responsible for N- and O-bearing compounds. We also compared the molecular distributions of this Bennu sample and previously analyzed samples from (162173) Ryugu to assess potential common origins between these two carbonaceous asteroids. Bennu shows more chemically diverse and nitrogen-rich organic materials than Ryugu. While both asteroids share broadly similar primitive compositions, the observed chemical differences indicate distinct evolutionary histories within a likely common formation environment though whether Bennu and Ryugu derive from a single compositionally heterogeneous parent body or from multiple closely related progenitors remains unresolved. Further detailed comparative analyses of material from Bennu, Ryugu, and specific carbonaceous meteorites (e.g., Tagish Lake and Tarda) will provide new insights into how the N-rich molecular profile observed in Bennu samples was formed and evolved in the outer Solar System.

sample return↗

DOE OSTI2026

Cobalt-free and high-rate stable 5V lithium nickel manganese oxide spinel cathodes enabled via surface oxygen vacancies

Spinel LiNi 0.5 Mn 1.5 O 4 offers both the high-rate, low-cost and safety advantages of LiFePO 4 and the high energy density of LiNiₓMnᵧCo₁₋ₓ₋ᵧO₂ and LiNiₓCoᵧAlzO₂ cathodes. However, the large operating voltage of these materials induces electrolyte oxidation, which degrades the interface and drives Mn dissolution. These reactions are further exacerbated at high rates due to temperature rise. In this study, we discover that ammoniacal treatment followed by annealing introduces a high density of oxygen vacancies in the “near-surface region” of LiNi 0.5 Mn 1.5 O 4 particles. These vacancies release electrons changing the oxidation state of Mn and suppressing its tendency to oxidize the electrolyte. Further, these vacancies enhance the electrode’s electronic conductivity (by ∼3-fold) and Li + diffusivity (by ∼2-fold) greatly improving charge transport, especially when operated at high rates. This results in an across-the-board improvement in self-discharge, specific capacity, energy density, rate capability, coulombic efficiency and cycling stability. When cycled at ∼200 mA g −1 , the capacity fade averaged over 3000 cycles for the surface vacancy-enriched material is ∼0.0167% per cycle compared to an order of magnitude higher fade rate for the baseline material. In conclusion, these findings reveal the potential of targeted surface oxygen vacancy doping to develop cobalt-free and high energy density cathodes that tolerate fast charging and deliver improved cycle life.

Cobalt-free cathodes↗

DOE OSTI2026

Evaluating alternative steam generation pathways in the food industry

Steam generation in the food sector requires substantial energy and cost expenditures, requiring nearly half of its energy intake. Here, we used life cycle assessment and life cycle cost assessment to investigate the cost and energy impacts of steam generating alternatives: NG, biomass and hydrogen boilers and grid-supplied and self-generated electric steam generation systems (electric boilers, renewable thermal energy storage and industrial heat pumps). The analysis starts with a set of average U.S. conditions, where biomass boilers are the most cost-competitive alternative to NG. In a series of scenarios beyond average conditions, the analysis shows energy procurement costs dominate the total life cycle cost for all technologies and, unfortunately, are highly variable geographically and temporally, significantly affecting the viability of the alternatives. Results show that site-energy consumption ranges from 0.3 MMBtu/klb for industrial heat pumps to 1.6 MMBtu/klb for biomass boilers, with heat pumps achieving up to 78% lower energy use compared to natural gas systems. For the steam costs, the results show a range between $\$$8 and $\$$50/klb for NG, with biomass following closely ($\$$11 – $\$$44/klb) and grey hydrogen and IHP next ($\$$13 – $\$$33/klb and $\$$6 - $\$$78/klb), with cost reductions if IHP's cooling is utilized. Factors like operating hours, the need for cooling, and the ability to negotiate utility rates complicate the decision, making site-specific analyses critical. Therefore, we present a decision-making matrix to help manufacturers identify which steam generating technology is the best business decision for their situation. Overall, these results highlight the importance of steam generation for the facility's organizational goals, as well as the criticality of conducting individual site analyses.

Biomass boilers↗

NASA NTRS2026

Physical Parameters of Space Mission Asteroid Targets

Ground-based characterization of asteroids that are planned or potential targets of space missions provides important data on their physical parameters and properties. Knowledge of the properties of mission targets is important especially during mission preparation and planning, as it serves to select best or suitable targets for specific purpose of a given mission, to prepare mission plans, to constrain possible mission scenarios, and to design mission experiments. Such characterization efforts may be particularly critical for flyby missions that take only limited data during the high-speed flybys of their target asteroids, but they also provide very crucial data for targets of rendezvous missions. Moreover, long-term observations taken from Earth also allows the modelling of, or constraining, processes acting on the asteroids over extended time scales. Over the past years and decades we have obtained rich data on physical parameters of 82 asteroids that are planned or potential targets of space missions. Our primary observing technique is time-resolved (lightcurve) photometry, but we use also data obtained with other techniques, such as spectroscopy, thermal or radar observations. 15 of the 82 characterized asteroids are planned or possible targets of several space missions that are in flight or preparation, such as ESA’s Hera, RAMSES and PRIAMOS, NASA’s OSIRIS-APEX, JAXA’s Hayabusa2#, DESTINY+ and Next Generation Sample Return (NGSR), the Emirates Mission to Asteroids (EMA), and Karman+’s High Frontier, but we have also characterized 67 asteroids that are potential targets of space missions for their low delta-V’s and were announced as being “of interest to NASA” in the Small-Bodies-Observations- NASA mailing list or listed on the NHATS page of “Accessible NEAs”. The sample of asteroid targets span 3 orders of magnitude in size, with absolute magnitudes H from 12.57 to 26.8, corresponding to diameters from about 10 m to about 10 km. The sample contains a variety of taxonomic types and physically or dynamically interesting objects. Among them, we have identified 5 binary asteroids and 20 tumblers (i.e., asteroids in excited, non-principal axis rotation states). Rotation periods of the characterized asteroids range from 1.45 min to 280 h, reflecting diversity of their properties and formation/evolution paths. We will present an overview of the data set and highlight several representative cases.

Petr Pravec↗

DOE OSTI2026

In situ electric field X-ray total scattering reveals composition-dependent electromechanical strain mechanisms in (1 − x )BiFe 2/8 Ti 3/8 Mg 3/8 O 3 – x PbTiO 3 ceramics

Ferroelectric materials find many applications in energy and aerospace industries. A major challenge for ferroelectric materials is maintaining their properties at elevated temperatures. The (1 − x )BiFe 2/8 Ti 3/8 Mg 3/8 O 3 – x PbTiO 3 (BFTM–xPT) ferroelectric solid solution is a promising candidate for high-temperature applications as it has a high piezoelectric response while also maintaining its ferroelectric phase until a high Curie temperature (T C ) of 650 °C. In this work, we investigate the piezoelectric mechanism in BFTM–xPT, a novel high-T C ferroelectric ceramic. To elucidate the origin of its enhanced piezoelectric performance, relative to other piezoceramics of similar T C , in situ electric field X-ray total scattering experiments were performed. Total scattering combines Bragg scattering (diffraction) and diffuse scattering (pair distribution function), providing insight on various length scales. With information spanning different length scales, extrinsic contributions (i.e., domain wall motion and interphase boundary motion) can be separated from intrinsic contributions (i.e., piezoelectric lattice strain). We show that, for compositions within the morphotropic phase boundary (MPB, x = 0.325), the piezoelectric response is dominated by intrinsic piezoelectric lattice strain, whereas outside the MPB (x = 0.375) the major component of the piezoelectric response is from extrinsic mechanisms including an electric-field-induced phase transition and tetragonal domain wall motion. This article reveals that the origin of piezoelectric response in BFTM–xPT is composition-dependent and shows that high-performance materials may also be located outside the MPB. These findings can help guide material design to optimize properties for specific applications.

Richtik, Brooke N. [University of Calgary, AB (Can↗

DOE OSTI2026

Probing the Environment around GW170817 with DESI: Insights on Galaxy Group Peculiar Velocities for Standard Siren Measurements

We present a new measurement of the Hubble constant, H 0 , following the gravitational-wave event GW170817 and Dark Energy Spectroscopic Instrument (DESI) observations. A standard siren measurement with a nearby (luminosity distance ∼40 Mpc) event such as GW170817 is typically sensitive to the peculiar motion of the host galaxy owing to local dynamics. Previous measurements from this event have taken advantage of peculiar velocity measurements of nearby galaxies, including a handful of objects in the galaxy group that the host of the event, NGC 4993, has been associated with. Still, the group’s properties and NGC 4993’s membership were debated. We present DESI observations of thousands of galaxies in the vicinity of NGC 4993, resulting in 39 group galaxies and a fivefold increase in galaxies compared to previous observations, with many contributing to a peculiar velocity measurement. Examining the local dynamics, our observations support the presence of a galaxy group of which NGC 4993 is a part with a halo mass of order ∼10 13 M ⊙ . Using peculiar velocity measurements from our fundamental plane galaxy observations, we find $H_0 = 70.9^{+6.4}_{-8.5}$ km s −1 Mpc −1 . In addition, using a peculiar velocity measurement for NGC 4993 from surface brightness fluctuations in Cosmicflows-4, we find $H_0 = 73.4^{+3.3}_{-3.9}$ km s −1 Mpc −1 . We study the impact of different galaxy selection criteria on the determination of the peculiar velocity and, in turn, on the H 0 measurement. Our results demonstrate the value of multiplexed spectroscopic observations for probing the local environments of gravitational-wave events used in standard siren measurements.

Amsellem, A. J. [Carnegie Mellon University, Pitts↗

DOE OSTI2024

WRF-Comfort: simulating microscale variability in outdoor heat stress at the city scale with a mesoscale model

Abstract. Urban overheating and its ongoing exacerbation due to global warming and urban development lead to increased exposure to urban heat and increased thermal discomfort and heat stress. To quantify thermal stress, specific indices have been proposed that depend on air temperature, mean radiant temperature (MRT), wind speed, and relative humidity. While temperature and humidity vary on scales of hundreds of meters, MRT and wind speed are strongly affected by individual buildings and trees and vary on the meter scale. Therefore, most numerical thermal comfort studies apply microscale models to limited spatial domains (commonly representing urban neighborhoods with building blocks) with resolutions on the order of 1 m and a few hours of simulation. This prevents the analysis of the impact of city-scale adaptation and/or mitigation strategies on thermal stress and comfort. To solve this problem, we develop a methodology to estimate thermal stress indicators and their subgrid variability in mesoscale models – here applied to the multilayer urban canopy parameterization BEP-BEM within the Weather Research and Forecasting (WRF) model. The new scheme (consisting of three main steps) can readily assess intra-neighborhood-scale heat stress distributions across whole cities and for timescales of minutes to years. The first key component of the approach is the estimation of MRT in several locations within streets for different street orientations. Second, mean wind speed and its subgrid variability are downscaled as a function of the local urban morphology based on relations derived from a set of microscale LES and RANS simulations across a wide range of realistic and idealized urban morphologies. Lastly, we compute the distributions of two thermal stress indices for each grid square, combining all the subgrid values of MRT, wind speed, air temperature, and absolute humidity. From these distributions, we quantify the high and low tails of the heat stress distribution in each grid square across the city, representing the thermal diversity experienced in street canyons. In this contribution, we present the core methodology as well as simulation results for Madrid (Spain), which illustrate strong differences between heat stress indices and common heat metrics like air or surface temperature both across the city and over the diurnal cycle.

Geology↗

DOE OSTI2025

Dimensional Evolution Guides Property Control in the A n Cu 4– n TiS 4 Semiconductor Series

Through progressive reduction of the three-dimensional (3D) covalent network of Cu 4 TiS 4 , we isolate seven new members of the A n Cu 4–n TiS 4 family (A = alkali metal; n = 0–4), spanning 3D, 2D, 1D, and 0D structural fragments. The dimensional reduction is rational, as it preserves the edge-sharing connectivity between [CuS 4 ] 7– and [TiS 4 ] 4– tetrahedra across the series. This structural evolution is driven by the stepwise substitution of Cu with alkali metals, guiding the formation of fragments with reduced dimensionality. The effects of “n” and “A” on the crystal structures, stabilities, electronic structures, and optoelectronic properties are profound, demonstrating that the manipulation of alkali metal size and A n Cu 4–n TiS 4 stoichiometry enables predictable variations in structure and properties. For example, the n = 0 and n = 4 end members of the A n Cu 4–n TiS 4 family set the range of achievable band gaps with 2.00 eV for Cu 4 TiS 4 , 2.60 eV for Na 4 TiS 4 , and intermediate values for the n = 1–3 members. Notably, CsCu 3 TiS 4 exhibits exceptional air stability and congruent melting, with density functional theory (DFT) calculating moderate hole and electron effective masses in specific crystallographic directions (mh = 1.24m 0 , me = 0.87m 0 ). Additionally, A 3 CuTiS 4 (A = Na, K, Rb) displays direct band gap behavior and long photoluminescence lifetimes of 2.3–8.6 μs, and K 3 CuTiS 4 has a PLQY of 5.19%. These findings underscore the potential of the A n Cu 4–n TiS 4 family for applications in optoelectronics and demonstrate widely applicable design concepts that unveil rational stoichiometries within a given composition space to generate a series of crystal structures related through an evolving covalent dimensionality that corresponds to a predictable electronic structure and property progression.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Early results in the search for extreme coronal line emitters with the Dark Energy Spectroscopic Instrument

Here, we present the results of our search through the early data release (EDR) of the Dark Energy Spectroscopic Instrument (DESI) for extreme coronal line emitters (ECLEs) – a rare classification of galaxies displaying strong, high-ionization iron coronal emission lines within their spectra. With the requirement of a strong X-ray continuum to generate the coronal emission, ECLEs have been linked to both active galactic nuclei (AGNs) and tidal disruption events (TDEs). We focus our search on identifying TDE-linked ECLEs. We identify three such objects within the EDR sample, highlighting DESI’s effectiveness for discovering new nuclear transients, and determine a galaxy-normalized TDE-linked ECLE rate of RG=5 −3+5×10−6 galaxy−1 yr−1 at a median redshift of z=0.2 – broadly consistent with previous work. Additionally, we identify more than 200 AGNs displaying coronal emission lines, which serve as the primary astrophysical contaminants in searches for TDE-related events. We also include an outline of the custom python code developed for this search.

Clark, Peter [Southampton U.; Portsmouth U., ICG] ↗

NASA NTRS2004

Ejecta Generation and Redistribution on 433 Eros: Modeling Ejecta Launch Conditions

The NEAR-Shoemaker mission to asteroid 433 Eros presents an unprecedented opportunity to gain fundamental new knowledge about the processes governing regolith formation and redistribution on small bodies. NEAR-Shoemaker’s high-resolution imaging of the surface of Eros makes the asteroid a valuable and heretofore unparalleled laboratory for the detailed study of impact ejecta reaccretion and regolith redistribution on low-gravity (of order 10 -3 g) objects. Regolith is produced on asteroids by impact cratering, and the existence of regolith on the smallest solar system bodies supports the view that some of the ejecta from impact events on such objects may be retained. Impact craters and retained ejecta on low-gravity objects like Eros represent valuable natural laboratories for evaluating various models of impact cratering processes, since they may present crater structures or ejecta features that either do not form or are hidden on higher-gravity bodies like the Moon. Further, quantifying the extent to which impact processes generate and redistribute regoliths on small body surfaces (excavation depths, retained fraction, turnover timescales, etc.) is pivotal to the issue of how to relate meteoritical samples to their asteroidal parent bodies when surficial processes ( i.e., “space weathering”) may disguise or cover up underlying material and confound the ability of remote sensing techniques to provide reliable mineralogical assays of the parent objects. The rich variety of data on Eros’ regolith properties and distribution returned by NEAR-Shoemaker now require detailed analysis in order to take full advantage of the clues these observations offer for elucidating details of the impact cratering process on small bodies. Complicating simple interpretations of crater and ejecta morphology are dynamical effects on ejecta emplacement resulting from Eros’ irregular shape, rapid (5.27 hr) rotation, and low gravity. Figure 1 shows the very different ejecta deposit morphology that can result if the effects of rotation alone are neglected. Considering the additional complicating factors of Eros’ irregular shape and complex gravitational field, simple calculations of the extent and thickness of ejecta blankets and the spatial distribution of ejecta blocks from basic crater scaling laws or numerical hydrocodes alone do not suffice. In order to fully interpret the suite of NEAR-Shoemaker observations of regolith features across the surface of Eros and to evaluate various impact models for specific craters on the asteroid, detailed dynamical modeling of the deposition of crater ejecta from those craters is required . Here, I describe some modifications and improvements to the dynamical model being used for these studies.

D D Durda↗

NASA NTRS1997

Future Aerospace Technology in the Service of the Alliance: Sustained Hypersonic Flight - Volume 3

Sustained Hypersonic Flight capability is envisioned for several future military and civilian applications, such as long range immediate reaction reconnaissance, high speed interception of air targets, long range precision strike against hardened or time critical targets, and access to space. The inherent reduction in time-to-target and low vulnerability will permit new operational tactics. The symposium outlined mission needs and operational scenarios for hypersonic vehicles. Addressed were: Technological issues and challenges in external hypersonic aerodynamics and design, propulsion and engine/airframe integration, military ramjet applications, overall system design including structures and materials development needs, and test facilities. Ground based test facilities cannot provide full simulation at Mach numbers above 5. Therefore, the use of Computational Fluid Dynamics design tools is essential. For routine use of the computational tools in analysis, design and optimization, it is necessary to reduce the time for the entire computational process by two orders of magnitude. Hypersonic boundary layer transition remains a critical design issue because of the important impact on engine drag and on heating, which can affect the choice of materials and thermal protection systems. In addition, reliable prediction of scramjet net thrust is an absolute must in resolving hypersonic air breathing vehicle design issues. Due to current facility and computational shortfalls, the development of future hypersonic flight systems requires research flight tests in the technology areas of boundary layer transition and air-breathing propulsion engine performance. For sustained hypersonic flight beyond Mach 6, the supersonic combustion ramjet (scramjet) engine is the only choice for the near future. Only this air-breathing concept offers a significant promise of large reductions in required propellant fractions, increased payload fractions, and reduced size vehicles, together with a foreseeable technological feasibility. Airframe/engine integration, combustor design and thermal management are the predominant engineering tasks. Fuels, hydrogen or hydrocarbon, must be matched to the operational needs of military or civil use. Experience in existing ramjet propelled missiles capable of speeds up to Mach 4 can support the development effort. The potential mission and cost benefits of sustained hypersonic flight to both military and civil applications are tremendous. From the budget point of view, the possibility of sharing development costs between military and civil programs offers a specific advantage.

Combustion chambers↗