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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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173 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS1975

Interpretation of Various Radiation Backgrounds Observed in the Gamma-Ray Spectrometer Experiments Carried on the Apollo Missions and Implications for Diffuse Gamma-Ray Measurements

Since the report of a preliminary analysis of cosmic gamma-ray measurements made during the Apollo 15 mission, an improved calculation of the spallation activation contribution has been made including the effects of short-lived spallation fragments, which can extend the correction to 15 MeV. In addition, a difference between Apollo 15 and 16 data enables an electron bremsstrahlung contribution to be calculated. A high level of activation observed in a crystal returned on Apollo 17 indicates a background contribution from secondary neutrons. These calculations and observations enable an improved extraction of spurious components and suggest important improvements for future detectors.

C S Dyer↗
NASA NTRS2006

Nitrile/Buna N Material Failure Assessment for an O-Ring used on the Gaseous Hydrogen Flow Control Valve (FCV) of the Space Shuttle Main Engine

After the rollout of Space Shuttle Discovery in April 2005 in preparation for return-to-flight, there was a failure of the Orbiter (OV-103) helium signature leak test in the gaseous hydrogen (GH2) system. Leakage was attributed to the Flow Control Valve (FCV) in Main Engine 3. The FCV determined to be the source of the leak for OV-103 is designated as LV-58. The nitrile/Buna N rubber O-ring seal was removed from LV-58, and failure analysis indicated radial cracks providing leak paths in one quadrant. Cracks were eventually found in 6 of 9 FCV O-rings among the three Shuttle Orbiters, though none were as severe as those for LV-58, OV-103. Testing by EM10 at MSFC on all 9 FCV O- rings included: laser dimensional, Shore A hardness and properties from a dynamic mechanical analyzer (DMA) and an Instron tensile machine. The following test data was obtained on the cracked quadrant of the LV-58, OV-103 O-ring: (1) the estimated compression set was only 9.5%, compared to none for the rest of the O-ring; (2) Shore A hardness for the O.D. was higher by almost 4 durometer points than for the rest of the O-ring; and (3) DMA data showed that the storage/elastic modulus E was almost 25% lower than for the rest of the O-ring. Of the 8 FCV O-rings tested on an Instron, 4 yielded tensile strengths that were below the MIL spec requirement of 1350 psi-a likely influence of rubber cracking. Comparisons were made between values of modulus determined by DNA (elastic) and Instron (Young s). Each nitrile/Buna N O-ring used in the FCV conforms to the MIL-P-25732C specification. A number of such O-rings taken from shelf storage at MSFC and Kennedy Space Center (KSC) were used to generate a reference curve of DMA glass transition temperature (Tg) vs. shelf storage time ranging from 8 to 26 years. A similar reference curve of TGA onset temperature (of rubber weight loss) vs. shelf storage time was also generated. The DMA and TGA data for the used FCV O-rings were compared to the reference curves. Correlations were also made between the DMA modulus (at 22 C) and Shore A hardness for all 9 of the FCV O-rings used among the three Shuttle Orbiters. The radial cracking in the FCV O-rings was determined to be due to ozone attack, as nitrile/Buna N rubber is susceptible to such attack. Nitrile/Buna N material under MIL-P25732C should be used in a hydraulic fluid environment to help protect it from cracking. However, the FCV O-rings were used in an air only environment. The FCV design has as much as a 9-mil gap that allows the O.D. of the O-ring to be directly exposed to ozone, pressurized air and some elevated temperatures, accelerating the weathering process that leads to O-ring cracking. Space Shuttle flights will likely not continue past 2010. Therefore, Shuttle management decided to continue using the nitrile/Buna N material for the FCVs, but have each O-ring replaced after 3 years to minimize any chances for crack initiation.

Doug Wingard↗
DOE OSTI2025

Dimensional Reduction Guides Electronic Structure Evolution in the A n Cu 4–n SnS 4 Semiconductor Series

The search for new functional materials with tunable properties remains a central challenge in chemistry, particularly for applications in energy and electronics. In this work, we present a framework for predictive crystal design in alkali metal chalcogenides that enables controlled dimensional reduction of a parent covalent motif, yielding a broad range of electronic structures, which systematically evolve from one parent to the other. We present 11 new members of the A n Cu 4–n SnS 4 family (A = alkali metal; n = 0–4), which reduce the three-dimensional (3D) covalent network of Cu 4 SnS 4 into various 3D, 2D, 1D, and 0D [Cu 4–n SnS 4 ] n− motifs through the substitution of Cu with alkali metals of various radii. The end members of the family set the range in achievable band gaps at 0.99 eV for fully covalent Cu 4 SnS 4 (n = 0) and 3.38 eV for K 4 SnS 4 (n = 4) with 0D [SnS 4 ] n− tetrahedra. As the dimensionality of [Cu 4–n SnS 4 ] n− systematically reduces within A n Cu 4–n SnS 4 (n = 1–3), a stepwise increase in band gap energy occurs through a gradual decrease in the energy of the valence band maximum and an increase in the conduction band minimum, with an increase in the effective masses of charge carriers. Furthermore, irrespective of the alkali metal, the thermal stability decreases with decreasing [Cu 4–n SnS 4 ] n− dimensionality within the quaternary members. Most importantly, we demonstrate that predictable crystal structure and property evolution for a given composition space is possible by deriving a general formula based on substituting the covalent metals of a parent structure with alkali metals.

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

Understanding Photovoltage Deficits in Electrochemically Grown Tin Sulfide (SnS) Thin-Film Photovoltaic Devices

Tin­(II) sulfide (SnS) is an earth-abundant semiconductor with a direct optical bandgap of ca. 1.1 eV, which makes it a promising absorber material for thin-film photovoltaic (PV) devices. However, existing devices have significant photovoltage deficits, which may be related to the anisotropic structure of the layered Herzenbergite SnS crystal structure. Here, we explore electrochemical deposition as a near room temperature path to oriented SnS crystal films on Mo and FTO substrates and employ vibrating Kelvin probe surface photovoltage (SPV) spectroscopy and J–V measurements to identify conversion losses in them. According to grazing-incidence X-ray diffraction and SEM, the SnS films consist of crystalline microplates with preferred orientation in the [111] and [001] directions. The bare SnS films produce only small and irreversible surface photovoltage signals, due charge trapping and recombination at the SnS surfaces, but addition of a CdS buffer layer lowers the charge recombination rate by 2 orders of magnitude and increases both the photovoltage and its reversibility due to the formation of a p-SnS/n-CdS junction. According to SPV, the FTO/SnS back interface (but not the Mo/SnS interface) forms a detrimental p–n junction that hinders hole transfer. Additional shunting through the relatively open microcrystal SnS layers and a lower conductivity of the FTO substrate explain the low power conversion efficiencies of the final devices (0.18 and 0.10% for the Mo and FTO substrates). Altogether, this work establishes a low-temperature path for the fabrication of crystalline SnS film-based solar cells and identifies the bottlenecks that limit high photoconversion efficiency.

deposition↗
DOE OSTI2026

Tuning Anisotropic Optical Properties of Inorganic and Hybrid Organic–Inorganic MXenes via Topochemical Surface Modification

Surface groups are central to the properties of MXenes, yet their role in optical anisotropy remains largely unexplored. Here, we use a topochemical route to synthesize single crystals of stacked Ti 3 C 2 Cl 2 and hybrid organic–inorganic MXenes (h-MXenes) with lateral sizes of 38–75 μm, rotational registry, and tunable interlayer spacing. Solid-state NMR spectroscopy shows that topochemical substitution generates mixed amido, imido, and hydride surface motifs, which modify the electronic structure of the Ti 3 C 2 inorganic core. Imaging spectroscopic ellipsometry with micron-scale spatial resolution enables reconstruction of the complex dielectric tensor of individual multilayer crystals. Ti 3 C 2 Cl 2 exhibits a type-II hyperbolicity above 930 nm, whereas h-MXenes do not display hyperbolicity within the measured 300–1700 nm window, instead showing reduced in-plane conductivity, suppressed out-of-plane light absorption, and a chain-length-dependent blue shift of a near-infrared absorption feature. These results demonstrate topochemical surface modification as a direct handle for engineering MXenes as surface-programmable optical media.

Hybrid materials↗
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↗
NASA NTRS2003

Analysis of Surface and Bulk Behavior in Ni-Pd Alloys

The most salient features of the surface structure and bulk behavior of Ni-Pd alloys have been studied using the BFS method for alloys. Large-scale atomistic simulations were performed to investigate surface segregation profiles as a function of temperature, crystal face, and composition. Pd enrichment of the first layer was observed in (111) and (100) surfaces, and enrichment of the top two layers occurred for (110) surfaces. In all cases, the segregation profile shows alternate planes enriched and depleted in Pd. In addition, the phase structure of bulk Ni-Pd alloys as a function of temperature and composition was studied. A weak ordering tendency was observed at low temperatures, which helps explain the compositional oscillations in the segregation profiles. Finally, based on atom-by-atom static energy calculations, a comprehensive explanation for the observed surface and bulk features will be presented in terms of competing chemical and strain energy effects.

Ordering↗
DOE OSTI2026

Impact of Crystalline Phases on Low-Activity Waste Glass Durability: Insights from PCT and VHT

During vitrification of nuclear wastes, slow cooling along the container centerline promotes crystalline phase formation, which can alter residual glass composition and reduce chemical durability. This study investigates the effects of crystalline phases on the chemical durability of low-activity waste (LAW) borosilicate glasses using the product consistency test (PCT) and vapor hydration test (VHT) on container centerline cooled (CCC) samples. A preliminary model (R2 = 0.88) was developed to predict CCC PCT responses based on glass composition, PCT data from quenched glasses, and measured crystal fractions. Using the latest LAW glass dataset, the feasibility of predictive modeling is evaluated, limitations in current data and methods are identified, and challenges for improving model accuracy are discussed to guide future data collection and model development.

borosilicate glass↗
DOE OSTI2026

Research and Development Related to the Commercialization of Perovskite Radiation Detectors (CRADA Final Report)

This work will focus on the development of perovskite radiation detectors fabricated with nanocrystal, thick polycrystalline films, or single crystal materials. This will harness NREL’s instrumentation and expertise in a variety of research areas including but not limited to metal halide perovskites, device characterization, device packaging, accelerated lifetime testing, and ink chemistry development.

14 SOLAR ENERGY↗
DOE OSTI2025

Enhancement of Superconductivity in WP via Oxide-Assisted Chemical Vapor Transport

Tungsten monophosphide (WP) has been reported to superconduct below 0.8 K, and theoretical work has predicted an unconventional Cooper pairing mechanism. Here we present data for WP single crystals grown by means of chemical vapor transport (CVT) of WO3, P, and I2. In comparison to synthesis using WP powder as a starting material, this technique results in samples with substantially decreased low-temperature scattering and favors a more three-dimensional morphology. We also find that the resistive superconducting transitions in these samples begin above 1 K. Variation in Tc is often found in strongly correlated superconductors, and its presence in WP could be the result of influence from a competing order and/or a non-s-wave gap.

Chemistry↗
DOE OSTI2024

The Electron‐Density Distribution of UCl 4 and Its Topology from X‐ray Diffraction

Abstract The chemistry of electrons in actinide complexes and materials is still poorly understood and represents a serious challenge and opportunity for experiment and theory. The study of the electron density distribution of the ground state of such systems through X‐ray diffraction represents a unique opportunity to quantitatively investigate different chemical bonding interactions at once, but was considered “almost impossible” on heavy‐atom systems, until very recently. Here, we present a combined experimental and theoretical investigation of the electron density distribution in UCl_ 4 crystals and comparison with the previously reported spin density distribution from polarized neutron diffraction. All approaches provide a consistent picture in terms of electron and spin density distribution, and chemical bond characterization. More importantly, the synergy between experiments and quantum‐mechanical calculations allows to highlight the remarkable sensitivity of X‐ray diffraction to electrons in materials.

Chemistry↗
DOE OSTI2018

Tracing Phase Transformation and Lattice Evolution in a TRIP Sheet Steel under High-Temperature Annealing by Real-Time In Situ Neutron Diffraction

Real-time in situ neutron diffraction was used to characterize the crystal structure evolution in a transformation-induced plasticity (TRIP) sheet steel during annealing up to 1000 °C and then cooling to 60 °C. Based on the results of full-pattern Rietveld refinement, critical temperature regions were determined in which the transformations of retained austenite to ferrite and ferrite to high-temperature austenite during heating and the transformation of austenite to ferrite during cooling occurred, respectively. The phase-specific lattice variation with temperature was further analyzed to comprehensively understand the role of carbon diffusion in accordance with phase transformation, which also shed light on the determination of internal stress in retained austenite. These results prove the technique of real-time in situ neutron diffraction as a powerful tool for heat treatment design of novel metallic materials.

Yu, Dunji [ORNL] (ORCID:0000000189467851)↗
NASA NTRS1982

Contaminant characterization of five satellite materials

An extensive laboratory test program was performed to characterize outgassing of five satellite materials. The materials were Chemglaze Z-306 over 9922 primer, M-773 adhesive, multilayer insulation, polyurethane foam, and silverized Teflon. The souces were prepared to the specifications of a typical satellite program. Dynamic thermogravimetric mass loss characteristics of these five materials were obtained in vacuum with a beam microbalance. The temperature of the material was linearly raised from 25 C to over 650 C while monitoring the mass loss, rate of mass loss, temperature, and the composition of the outgassed material by residual gas analysis. Isothermal source emission/capture coefficients/reemission parameters were obtained with an array of quartz crystal microbalances (QCM). A detailed test matrix in which the temperatures of the QCMs (-160 C, - 100 C, -40 C, and +10 C) and the source material (125 C, and 90 C, and 50 C) were varied was performed. The array of QCMs was also used to measure the spatial distribution of the source emission. The effects of vacuum ultraviolet radiation on the deposition and reemission parameters was determined.

J A Muscari↗
DOE OSTI2024

The cluster decomposition of the configurational energy of multicomponent alloys

Abstract The cluster expansion method (CEM) is a widely used lattice-based technique in the study of multicomponent alloys. Despite its prevalent use, a clear understanding of expansion terms is lacking. We present a modern mathematical formalism of the CEM and introduce thecluster decomposition—a unique and basis-independent decomposition for functions of the atomic configuration in a crystal. We identify the cluster decomposition as an invariant ANOVA decomposition; and demonstrate how functional analysis of variance and sensitivity analysis can be used to interpret interactions among species. Furthermore, we show how the mathematical structure of the cluster decomposition enables numerical evaluation that scales with the number of clusters and is independent of the number of species. Overall, our work enables rigorous interpretations of interactions among species, provides opportunities to explore parameter estimation beyond linear regression, introduces a numerical efficient implementation, and enables analysis of cluster expansions based on established mathematical and statistical principles.

Chemistry↗
DOE OSTI2026

A generative machine learning model for designing metal hydrides applied to hydrogen storage

Developing new metal hydrides is a critical step toward efficient hydrogen storage in carbon-neutral energy systems. However, existing materials databases, such as the Materials Project, contain a limited number of well-characterized hydrides, which constrains the discovery of optimal candidates. This work presents a framework that integrates causal discovery with a lightweight generative machine learning model to generate novel metal hydride candidates that may not exist in current databases. Using a dataset of 450 samples (270 training, 90 validation, and 90 testing), the model generates 1000 candidates. After ranking and filtering, six previously unreported chemical formulas and crystal structures are identified, four of which are validated by density functional theory simulations and show strong potential for future experimental investigation. Overall, the proposed framework provides a scalable and time-efficient approach for expanding hydrogen storage datasets and accelerating materials discovery.

generative model↗
NASA NTRSDate not supplied

Thermal Design and Thermal Vacuum Testing of the StarBurst Instrument

The StarBurst Multimessenger Pioneer is a small satellite mission serving as a wide-field gamma-ray observatory designed to capture the initial emissions of short gamma-ray bursts, electromagnetic signatures of neutron star mergers. This paper presents the final thermal design and analysis of the StarBurst Instrument, comprising the bus-to-instrument interface plate, control electronics, and twelve crystal detector units, which form the core of the mission’s science capability. The passive thermal control system design requires consideration of restrictive keep-out zones, unknown orbital parameters, and narrow temperature limits of the detectors. Also summarized is the instrument level thermal vacuum cycle test, correlated model refinements, and updated model results. Following successful completion of the instrument test campaign, the hardware was integrated with the spacecraft bus for spacecraft level testing, including additional thermal vacuum testing. The results from the spacecraft level thermal vacuum test will further inform the instrument thermal model, ensuring accurate flight temperature predictions. StarBurst launches as a secondary payload in 2027 and has a mission duration of at least one year.

StarBurst↗
DOE OSTI2026

Virtual Growth of SRF Materials

Niobium's native surface oxide affects SRF cavity and superconducting qubit performance, motivating interest in controlling its crystalline structure. We combine a literature-derived machine-learning analysis with temperature-dependent XRD to study crystalline ordering in Nb2O5. Random Forest models, trained on 74 processing conditions from 17 papers and validated by leave-one-group-out cross-validation, predicted broad crystallinity outcomes well (balanced accuracy 0.809), but struggled with specific polymorph identity (0.577). Annealing temperature was the dominant predictor across all targets; oxygen partial pressure showed negligible importance, reflecting narrow literature coverage rather than physical irrelevance. Temperature-dependent XRD on anodized and H2O2-treated Niobium showed structural evolution consistent with the machine learning predictions. Our model and overall approach provide a data-driven framework for identifying and optimizing conditions that promote crystallization in initially amorphous oxides. This framework can guide the selection of growth and post-annealing conditions for Nb surfaces by narrowing the experimental parameter space, thereby reducing trial-and-error efforts in developing oxide structures relevant to SRF applications.

Tilkin, Anthony [Fermilab]↗
NASA NTRS1977

Reanalysis of the Apollo Cosmic Gamma-Ray Spectrum in the 0.3 to 10 Mev Energy Region

Additional data obtained from the Apollo 16 and 17 missions, together with collateral calculations on background radiation effects, have made possible an improved subtraction of unwanted backgrounds from the diffuse cosmic gamma ray data previously reported from Apollo 15. As a result, the 1 to 10 MeV spectrum is lowered significantly and connects smoothly with recent data at other energies. The inflection reported previously is much less pronounced and has no more than 1.5 sigma significance. Sky occultation by the Apollo 16 spacecraft shows the bulk of the 0.3 to 1 MeV radiation to be diffuse. The analysis of spurious backgrounds points to important improvements for future experiments designed for this spectral region. A light-weight satellite design can give a fourfold improvement in the signal to noise for such a measurement. Use of an anisotropic central crystal, which spins quickly compared with possible time variations in detector background, would enable sensitive limits to be set on galactic plane and point source contributions.

C S Dyer↗