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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Tailoring the Physicochemical Properties of Nb Thin Films via Surface Engineering Methods

The modification of surface oxide layers formed on niobium (Nb) thin films via chemical mechanical planarization (CMP) and accelerated neutral atom beam (ANAB) processing provides a promising route toward tailoring their emergent properties and performance when used as superconducting qubits. Here, in this study, we show that CMP- and ANAB-formed Nb oxides are significantly thinner and smoother than the native oxide, as revealed by transmission electron microscopy (TEM) and atomic force microscopy. Scanning TEM and energy-dispersive X-ray spectroscopy along with X-ray photoelectron spectroscopy identified an oxidation gradient within the native and surface-engineered oxides. The topside layer is dominated by Nb 5+ (Nb 2 O 5 ), with various Nb suboxides present closer to the oxide/metal interface. Time-of-flight secondary ion mass spectrometry (ToF-SIMS) depth profiling confirmed the presence of an oxygen content gradient and demonstrated the enhanced resistance of the CMP- and ANAB-formed oxides to oxygen surface exchange and subsequent diffusion via 18 O 2 isotopic labeling experiments. ToF-SIMS also identified an interfacial layer containing trapped hydrogen (H)-containing species at the Nb oxide/metal interface. In situ ToF-SIMS and TEM revealed migration of the H/OH interfacial layer coinciding with decomposition of the surface oxide. Furthermore, our density functional theory calculations indicated that both H from moisture present in ambient air and bulk H in Nb films tend to segregate at the interface. These findings underscore the importance of understanding surface oxidation mechanisms, hydrogen incorporation, and their impact on the designed functionalities of Nb-based devices.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Effect of metal encapsulation on bulk superconducting properties of niobium thin films used in qubits

Niobium metal occupies nearly 100% of the volume of a typical 2D transmon device. While the aluminum Josephson junction is of utmost importance, maintaining quantum coherence across the entire device means that pair-breaking in Nb leads, capacitive pads, and readout resonators can be a major source of decoherence. The established contributors are surface oxides and hydroxides, as well as absorbed hydrogen and oxygen. Metal encapsulation of freshly grown surfaces with non-oxidizing metals, preferably without breaking the vacuum, is a successful strategy to mitigate these issues. While the positive effects of encapsulation are undeniable, it is important to understand its impact on the macroscopic behavior of niobium films. We present a comprehensive study of the bulk superconducting properties of Nb thin films encapsulated with gold and palladium/gold, and compare them to those of bare Nb films. Magneto-optical imaging, magnetization, resistivity, and London and Campbell penetration depth measurements reveal significant differences in encapsulated samples. Both sputtered, and epitaxial Au-capped films exhibit the highest residual resistivity ratio and superconducting transition temperature, as well as the lowest upper critical field, London penetration depth, and critical current. These results are in good agreement with the microscopic theory of anisotropic normal and superconducting states of Nb. We conclude that pair-breaking in the bulk of niobium films, driven by disorder throughout the film rather than just at the surface, is a significant source of quantum decoherence in transmons. We also conclude that gold capping not only passivates the surface but also affects the properties of the entire film, significantly reducing the scattering rate due to defects likely induced by surface diffusion if the film is not protected immediately after fabrication.

Datta, Amlan [Ames Lab; Iowa State U.]↗
DOE OSTI2024

Stable Pentagonal Layered Palladium Diselenide Enables Rapid Electrosynthesis of Hydrogen Peroxide

Electrosynthesis of hydrogen peroxide (H 2 O 2 ) via the two-electron oxygen reduction reaction (2e – ORR) is promising for various practical applications, such as wastewater treatment. However, few electrocatalysts are active and selective for 2e – ORR yet are also resistant to catalyst leaching under realistic operating conditions. Here, a joint experimental and computational study reveals active and stable 2e – ORR catalysis in neutral media over layered PdSe 2 with a unique pentagonal puckered ring structure type. Computations predict active and selective 2e – ORR on the basal plane and edge of PdSe 2 , but with distinct kinetic behaviors. Further, electrochemical measurements of hydrothermally synthesized PdSe 2 nanoplates show a higher 2e – ORR activity than other Pd–Se compounds (Pd 4 Se and Pd 17 Se 15 ). PdSe 2 on a gas diffusion electrode can rapidly accumulate H 2 O 2 in buffered neutral solution under a high current density. The electrochemical stability of PdSe 2 is further confirmed by long device operational stability, elemental analysis of the catalyst and electrolyte, and synchrotron X-ray absorption spectroscopy. This work establishes a new efficient and stable 2e – ORR catalyst at practical current densities and opens catalyst designs utilizing the unique layered pentagonal structure motif.

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

Macroscopic trends of neoclassical tearing stability in high-field H-mode tokamak pilot plants

The neoclassical tearing mode (NTM) stability metric—minimum marginally stable island width $w$$^{*}_{m}$—was compared across 14651 inductive high-field tokamak pilot plant equilibria. Larger devices with reduced elongation and/or increased minor radius demonstrated an order-of-magnitude increase in $w$$^{*}_{m}$, primarily due to a reduction in bootstrap drive. This work is part of an ongoing effort to ensure passive NTM-stability in the ARC tokamak, in which the technology to achieve active tearing-suppression with localised electron cyclotron current drive does not yet exist. The equilibrium scenarios in the database were Monte Carlo generated and normalised to the same >400MW fusion power, minimum pressure scenario at a range of plasma currents, before tearing analysis using the modified Rutherford equation was applied for all resonant poloidal and toroidal m, n modes up to n = 4. Single-helicity toroidal Δ' calculations in resistive DCON set the minimum marginally stable island width, and a simple modal scaling proportional to –m 2 n –1 was identified for high-m Δ' values. The dominant correlates of $w$$^{*}_{m}$ and Δ' across the database were analysed using interpretable machine learning techniques.

NTM seeding↗
DOE OSTI2026

Bandgap Engineering of Ga 2 O 3 by MOCVD Through Alloying with Indium

Ga 2 O 3 and In 2 O 3 are vital semiconductors with current and future electronic device applications. Here, we study the alloying of In 2 O 3 and Ga 2 O 3 (IGO) and the associated changes in structure, morphology, band gap, and electrical transport properties. Undoped films of IGO were deposited on sapphire substrates with varying indium (In) percentage from zero to 100% by metal-organic chemical vapor deposition (MOCVD). Some films were annealed in H 2 to induce electrical conductivity. The measurements showed the optical band gap decreased by adding In; this was confirmed by density functional (DFT) calculations, which revealed that the nature of the valence band maximum and conduction band minimum strongly relate to the chemistry and that the band gap drops by adding In. The as-grown films were highly resistive except for pure In 2 O 3 , which possesses p-type conductivity, likely arising from In vacancy-related acceptor states. N-type conductivity was induced in all films after H-anneal. DFT calculations revealed that the presence of In decreases the electron effective mass, which is consistent with the electrical transport measurements that showed higher electron mobility for higher In percentage. The work revealed the successful band gap engineering of IGO and the modification of its band structure while maintaining high-quality films by MOCVD.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Bipolar transport in diamond under photo-excitation: Evidence of free charge scattering by excitons

The fundamental characteristics of the Coulomb e-h interactions in ultra-pure diamond are investigated through time-resolved photoconductivity measurements in homogeneously photoexcited samples with ohmic-like low resistive B + sandwich contacts. Here, we demonstrate that, in the electric field, the bipolar charge mobility exhibits drastic reduction for photo-injected densities of 10 14 ‐10 16 cm ‐3 that cannot be explained only by mutual scattering between free e-h particles. This phenomenon is clarified by adding scattering caused by excitons whose density grows in the photo-exited system. The comparison of drift mobilities at 300 K in diamond obtained in this study and in pure Si and Ge obtained from literature, where exciton scattering is insignificant, is presented. We derive the empirical expression for the density dependences of bipolar mobility for the electric fields up to 1 kV/cm that could be useful for the development of diamond electronic devices.

Bipolar drift↗
DOE OSTI2026

Comparative study on the formation of Cr and Ti ohmic contacts to (001) β -Ga 2 O 3

Here, a comparative study of Cr/Au and Ti/Au ohmic contacts on (001) β-Ga 2 O 3 was conducted. The electrical behavior from current-voltage measurements and the interfacial composition and microstructure as determined from high-resolution transmission electron microscopy (TEM) with energy dispersive x-ray analysis were compared for the different contacts at selected points in an annealing series (300–700 °C, 1 min. anneals in N 2 ). Cr/Au contacts became ohmic at temperatures (300–350 °C) approximately 50–100 °C lower than Ti/Au contacts (400–450 °C). Cr/Au and Ti/Au contacts demonstrated optimal ohmic behavior (lowest resistance) when annealed to 450–500 and 500–600 °C, respectively, with Ti/Au contacts yielding a lower total resistance than Cr/Au. Cross-sectional TEM images of Cr/Au contacts annealed at 450 °C revealed the presence of Au nanoclusters at the Ga 2 O 3 interface and CrO x layers at both the top of the contact and the Ga 2 O 3 interface. Whereas TiO x also formed at the top and bottom interfaces in 450 °C-annealed Ti/Au contacts, the TiO x surface layer appeared to be variable in thickness and/or discontinuous, unlike the CrO x surface layer. Au nanoclusters were not detected at the interface in the Ti/Au contacts. The interdiffusion and oxidation observed in both contact metallizations point to the need for diffusion barriers that may allow these contacts to be used in future Ga 2 O 3 -based devices that operate at elevated temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Modeling the Effect of Material Properties on Liquid-Alkaline Water Electrolysis

Liquid-alkaline water electrolyzers (LAWEs) use electricity to drive the conversion of water to H 2 and O 2 gas. These devices benefit from the use of low-cost nickel electrodes and metal-oxide separators, but suffer from lower current densities and higher cell voltages than proton-exchange-membrane water electrolyzers. Identifying the inefficiencies that result in this poor performance is key to mitigating losses and optimizing LAWEs. Here, we report an experimentally-validated 1-D continuum model of a LAWE that elucidates the gradients within the cell, simulates H 2 crossover, and projects the energy improvements made possible by modulating the properties of the electrodes and separator. The model captures the Nernstian polarization losses and the distribution of gas- and liquid-phases within the electrodes, enabling quantification of energy losses associated with kinetic, ohmic, and bubble-induced (mass-transport) resistances. Simulations demonstrate that LAWE can achieve energy intensities of 50 kWh kg −1 of H 2 at 1 A cm −2 using improved electrode and separator properties.

08 HYDROGEN↗
DOE OSTI2025

Modeling of surface-state induced inter-electrode isolation of n -on- p devices in mixed-field and γ -irradiation environments

Position sensitive n-on-p silicon sensors will be utilized in the tracker and in the High Granularity Calorimeter (HGCAL) of the Compact Muon Solenoid (CMS) experiment at High Luminosity Large Hadron Collider (HL-LHC). The detrimental effect of the radiation-induced accumulation of positive net oxide charge on position resolution in n-on-p sensors has typically been countered by the application of isolation implants like p-stop or p-spray between n + -electrodes. In addition to the positively charged layer inside the oxide and close to the Si/SiO 2 -interface, surface damage introduced by ionizing radiation in SiO 2 -passivated silicon particle detectors includes the accumulation of trapped-oxide-charge and interface traps. A previous study of either n/γ (mixed field)- or γ-irradiated Metal-Oxide-Semiconductor (MOS) capacitors showed evidence of substantially higher introduction rates of acceptor- and donor-type deep interface traps (N it,acc/don ) in mixed-field environment. Here, in this work, an inter-pad and -strip resistance (or resistivity (ρ int )) simulation study of n-on-p sensors with and without p-stop isolation implants was conducted for both irradiation types. Higher levels of ρint showed correlation to higher densities of deep N it,acc/don , with the inter-pad isolation performance of the mixed-field irradiated sensors becoming independent of the presence of p-stop implant between the n + - electrodes up to about 100 kGy. The low introduction rates of deep N it,acc/don in γ-irradiated sensors resulted in high sensitivity of ρ int to the presence and peak doping of p-stop above the lowest dose of about 7 kGy in the study. As a consequence of the advantageous influence of radiation-induced accumulation of deep N it on the inter-electrode isolation, position sensitive n-on-p sensors without isolation implants may be considered for future HEP-experiments where the radiation is largely due to hadrons.

Akchurin, N. [Texas Tech Univ., Lubbock, TX (Unite↗
DOE OSTI2024

Highly Anisotropic Drude-Weight-Reduction and Enhanced Linear-Dichroism in van der Waals Weyl Semimetal T d -MoTe 2 with Coherent Interlayer Electronic Transport

Weyl semimetal (WSM) states can be achieved by breaking spatial-inversion symmetry or time reversal symmetry. However, the anisotropy of the energy reduction contributing to the emergence of WSM states has seldom been investigated by experiments. A van der Waals metal MoTe 2 exhibits a type-II WSM phase below the monoclinic-to-orthorhombic-phase-transition temperature T c ~ 250 K. Here, in this work, a combined linearly polarized optical-spectroscopy and electrical-transport study of MoTe 2 is reported at different temperatures. The Drude components in the a-axis, b-axis, and c-axis optical conductivity spectra, together with the metallic out-of-plane and in-plane electrical resistivities, indicate the coherent inter-layer and in-plane charge transports. Moreover, the Drude weight in σ 1a (ω), rather than the Drude weights in σ 1b (ω) and σ 1c (ω), decreases dramatically below T c , which exhibits a highly anisotropic decrease in its Drude weight and thus suggests a strongly anisotropic reduction of the electronic kinetic energy in the WSM phase. Furthermore, below T c , due to the in-plane anisotropic spectral-weight transfer from Drude component to high-energy region, the in-plane inter-band-absorption anisotropy increases remarkably ≈770 meV, and has the largest value (≈0.68) of normalized linear dichroism among the reported type-II WSMs. The work sheds light on seeking new WSMs and developing novel photonic devices based on WSMs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Plasma potential shaping using end-electrodes in the Large Plasma Device

We perform experiments in the Large Plasma Device at the University of California, Los Angeles, studying how different end-electrode biasing schemes modify the radial potential profile in the machine. We impose biasing profiles of different polarities and gradient signs on a set of five concentric electrodes placed 12 m downstream from the plasma source. We find that imposing concave-down profiles (negative potential radial gradient) on the electrodes creates radial potential profiles halfway up the plasma column that are comparable to those imposed on the electrodes and a few electron temperature in height, regardless of the biasing polarity. On the other hand, imposing concave-up profiles (positive potential radial gradient) leads to non-monotonic radial potential profiles. This observation can be explained by the current drawn through the electrodes and the parallel plasma resistivity, highlighting their important role in controlling the rotation of plasma. Concave-down plasma potential profiles, obtained by drawing electrons on the axis, are predicted to drive azimuthal drift velocities that can approach significant fractions of the ion sound speed in the central region of the plasma column.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Mitigation of Boiling-Induced Thermal Degradation Using Microporous Nickel Inverse Opals Structures

Engineered microporous structures have received much attention in high-heat-flux electronics cooling due to their high thermal conductivity and permeability, and large surface area for heat transfer, but are susceptible to boiling-induced thermal degradation. Here, this study investigates the efficacy of nickel inverse opals (NiIOs) in mitigating structural degradation caused by corrosion-assisted erosion during pool boiling with water as the working fluid. First, we compared the reliability of NiIOs to copper inverse opals (CuIOs) for a 3-day pool boiling test at constant heat flux. The NiIOs demonstrated superior resistance to thermal degradation due to their inherent corrosion resistance and mechanical strength. Subsequently, we conducted a more controlled experiment to show the effect of heat flux on the degradation of the NiIOs while excluding the effect of temperature variations. Pool boiling tests of 20-μm-thickness NiIOs covering an area of ∼11 × 11 mm 2 with a 2.5 × 2.5 mm 2 heater at the center were conducted at heat flux levels of 20%, 40%, and 60% of the critical heat flux (CHF) for 3 days. The NiIOs subjected to heat flux levels of 20% and 40% CHF showed minimal degradation, while the sample subjected to 60% CHF showed erosion on the top surface due to higher bubble formation and departure rate. These results show the potential of NiIOs as a promising solution for long-term thermal management in high-power electronic devices, although design considerations for maximum allowable heat flux are necessary for reliable operation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Self‐Assembled Monolayer Templating for Engineered Nanopinholes in Passivated Contact Solar Cells

We present a novel self-assembled monolayer (SAM)-based technique to make nanopinhole-enabled passivated contacts on silicon solar cells by tuning the SAM coverage area and etch selectivity. We deposit trimethyl-silyl Si(CH 3 ) 3 groups using hexamethyldisilazane (HMDS) as the precursor over passivating dielectric layers and their stacks (SiO 2 , SiN x , SiO 2 /SiN x ) and interrupt the HMDS attachment chemistry shortly before a full monolayer is formed on its surface. Subsequent etching in dilute HF produces pinholes through the dielectric layers due to the higher etch resistance of the SAM to HF etching. The pinhole areal density (10 4 –10 8 /cm 2 ) and size (10–1000 nm) can be tuned both by duration of HMDS attachment and HF etch time. Pinholes were characterized by atomic force microscopy, tetramethylammonium hydroxide (TMAH) selective etch, and Ag decoration by electroless plating. Polysilicon (poly-Si) passivated contacts enabled by pinholes were formed by subsequent deposition of doped amorphous silicon (a-Si:H) followed by thermal crystallization and dopant drive-in. At optimal areal pinhole density ≈10 7 /cm 2 , contacts exhibit both passivation and carrier transport via pinholes as evidenced by electron beam induced current, transmission line measurements, and carrier lifetime measurements. Solar cells based with these pinhole contacts show V oc = 723 mV and FF = 80.3%. The remaining SAM layer does not affect device performance.

14 SOLAR ENERGY↗
DOE OSTI2025

Manipulation of intramolecular hydrogen bonds in conjugated pseudoladder polymer for semiconductivity and solution-processability

The conformational coplanarity and local rigidity of π-conjugated backbones are critical for the semiconducting performance of organic electronic materials. The conformational coplanarity and local rigidity of π-conjugated backbones are critical for the semiconducting performance of organic electronic materials. While fusing the aromatic system into a ladder-type structure effectively enhances these properties, it also often results in poor solution processability and hence limits their transition to device application. To address this challenge, an intramolecularly hydrogen-bonded pseudoladder polymer (HPLP) system based on alternating hydrogen bond donating benzobisimidazole (BBI) and hydrogen bond accepting benzodifuran (BDF) units, is designed and synthesized. A Boc-protected precursor of HPLP allows for feasible solution processing of the polymer into thin films. Subsequently, in situ thermal Boc-deprotection generates the HPLP polymer, in which intramolecular hydrogen bonds form between each pair of neighboring repeating units, inducing coplanarity and rigidity throughout the entire backbone. This process is accompanied by a significant red-shift of the absorption spectrum, reduced bandgap, and enhanced rigidity, as confirmed by NMR, UV-Vis, and density functional theory analyses. HPLP films exhibit a three-order-of-magnitude enhancement in charge carrier mobility compared to the Boc-protected precursor and demonstrate excellent solvent resistance in organic thin-film transistors.

Miranda, Octavio↗
DOE OSTI2025

The Effects of Compounded Model Size Reductions on Adversarial Robustness

Recent advances in Edge AI and Tiny Machine Learning (TinyML) have enabled the deployment of machine learning models on resource-constrained environments. However, deploying these models on edge devices, such as micro-controllers, requires significant model footprint reduction through a variety of techniques such as quantization, pruning, and clustering. While these optimization methods offer considerable advantages, they potentially introduce AI-related security vulnerabilities, particularly concerning model robustness with respect to adversarial AI attacks. Prior research has extensively examined the impact of quantization on adversarial robustness; however, the effects of alternative reduction techniques and their combinations remain understudied. This paper investigates the impact of model size reduction techniques on adversarial robustness, when applied individually and combined. We utilized Fast Gradient Sign Method (FGSM) and Projected Gradient Descent (PGD) attacks to generate adversarial perturbations for both training and testing data, and then evaluated the models' accuracy under adversarial training conditions. Our findings revealed that reduction techniques generally diminished robustness; although, combining techniques was not found to make robustness any worse than when applied individually. Moreover, specific techniques can potentially enhance resistance to small size perturbations. This research provides insights into the trade-offs between model size reduction and security, establishing a foundation for future investigations into improving adversarial training techniques and methodologies for maintaining robustness while preserving memory footprint benefits.

Austria, Phillipe [ORNL] (ORCID:0000000236223973)↗
DOE OSTI2026

Evaluating the Effects of Anode Porous Transport Layer on the Performance and Durability of Anion Exchange Membrane Electrolyzers

As anion exchange membrane systems have emerged as a competitive low temperature electrolysis technology, research has expanded to other components and device integration. In this study, nickel (Ni) and stainless steel (SS)-based porous transport layers (PTLs) are investigated in membrane electrode assemblies (MEAs). Compared to MEAs using Ni, the SS PTL shows higher performance due to less kinetics and residual loss and possibly due to a combination of iron mobility improving oxygen evolution reactivity and electron conduction pathways, as well as higher porosity increasing site access. Voltage decay rates of approximately 144 and 115 μV/h, respectively, for the Ni and SS PTLs are found, although the long-term durability and lifetime implications are convoluted. Voltage breakdown analysis confirms that both PTLs saw significant increases in residual loss possibly due to catalyst/PTL property changes that affected electronic, ionic, and mass transport pathways. For the Ni PTL, a higher proportion of the losses were due to cell kinetics; comparatively, more of the SS PTL losses were due to increases in the high frequency resistance. The experimental findings presented here provide insights on the impact of the PTL materials and their properties.

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

Quench protection for high-temperature superconductor cables using active control of current distribution

Superconducting magnets of future fusion reactors are expected to rely on composite high-temperature superconductor (HTS) cable conductors. In presently used HTS cables, current sharing between components is limited due to poorly defined contact resistances between superconducting tapes or by design. The interplay between contact and termination resistances is the defining factor for power dissipation in these cables and ultimately defines their safe operational margins. However, the current distribution between components along the composite conductor and inside its terminations is a priori unknown, and presently, no means are available to actively tune current flow distribution in real-time to improve margins of quench protection. Also, the lack of ability to electrically probe individual components makes it impossible to identify conductor damage locations within the cable. In this work, we address both problems by introducing active current control of current distribution between components using cryogenically operated metal-oxide-semiconductor-field-effect transistors (MOSFETs). We demonstrate through simulation and experiments how real-time current controls can help to drastically reduce heat dissipation in a developing hot spot in a two-conductor model system and help identify critical current degradation of individual cable components. Finally, prospects of other potential uses of MOSFET devices for improved voltage detection, AC loss-driven active quench protection, and remnant magnetization reduction in HTS magnets are also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

First-principles investigation of the resistive switching energetics in monolayer MoS 2 : insights into metal diffusion and adsorption

A deeper understanding of resistive switching (RS) in 2D materials is essential for advancing neuromorphic computing. The Dissociation-Diffusion-Adsorption (DDA) model offers a useful framework for probing RS mechanisms in non-volatile memory (NVM) and in-memory computing. We have employed first-principles density functional theory (DFT) to explore dissociation, diffusion, and adsorption phenomena within the DDA model, focusing on the interactions between exemplary metal atoms (Au, Ag, Cu) and monolayer MoS 2 . Nudged elastic band (NEB) calculations evaluated diffusion barriers in pristine and sulfur-vacancy MoS 2 . Charged systems were modeled to assess the impact of applied bias on migration pathways. We also examined metal dissociation from bulk electrodes and adsorption at S vacancies. Ag/MoS 2 shows the lowest dissociation barrier (~0.034 eV), while Au and Cu exhibit similar values (~0.32 eV). These insights highlight Ag as a promising candidate for low-energy RS applications and provide guidance for optimizing switching efficiency in 2D memory devices.

Atomistic models↗