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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 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Impact of metal diffusion, lattice distortions, native defects, and ambient on dielectric breakdown in Ni–Ga 2 O 3 Schottky diodes

Ga 2 O 3 unipolar devices are of high interest due to their ~8 MV/cm predicted breakdown fields, which have not yet been achieved due to premature device failure. Pre- and post-failure defect analysis of Ni–Ga 2 O 3 Schottky diodes in ultrahigh vacuum (UHV) and air were performed using depth-resolved cathodoluminescence, high angle annular dark field scanning transmission electron microscopy, and energy dispersive x-ray analysis to understand the physical mechanisms that precede premature breakdown. The breakdown voltage in UHV was dramatically reduced by nearly 40% compared with the breakdown in air. This reduction in the breakdown voltage correlated with post-breakdown differences in Ni distribution, indicating that the coordination and bonding of Ni contribute strongly to electrical behavior in Ni–Ga 2 O 3 Schottky diodes. Breakdown studies in UHV revealed that Ni diffuses away more from the metal–semiconductor interface than with air breakdown, where Ni localizes more near the interface, indicative of the preferential formation of a Ni oxide under O-poor conditions. These measurements also identified the formation of divacancy-interstitial complexes and their characteristic luminescence signature ~150 nm from the interface, the densities of which correlated with breakdown fields. These findings show that electric-field-induced degradation occurs via the rearrangement of native point defects, which act as an additional precursor to device failure. Macroscopically, they show the impact of both vacuum conditions and metal reactivity on Ga 2 O 3 device fabrication.

36 MATERIALS SCIENCE↗
DOE OSTI2014

1.5 MeV proton irradiation effects on electrical and structural properties of TiO{sub 2}/n-Si interface

In this paper, we report the effect of 1.5 MeV proton beam irradiation dose on the structural and electrical properties of TiO{sub 2} thin films deposited on n–Si substrates. The formation and transformation of different TiO{sub 2} phases in the irradiated thin films were characterized by X-ray diffraction and X-ray photoelectron spectroscopy (XPS). X-ray diffraction measurements revealed that the as grown film was rich in Ti{sub 5}O{sub 9} phase and then converted to mixed phases of TiO{sub 2} (rutile and anatase) after exposure with radiation doses up to 5 × 10{sup 14} cm{sup −2}. The XPS results revealed the formation of oxygen vacancy (negative) traps in the exposed TiO{sub 2} films, which showed strong dependence on the dose. The C-V measurements showed that proton radiations also damaged the Si substrate and created deep level defects in the substrate, which caused a shift of 0.26 ± 0.01 V in the flat band voltage (V{sub FB}). I–V measurements showed that the ideality factor increased and the rectification ratio dropped with the increase in the radiation dose. The present study showed the stability of TiO{sub 2}/Si interface and TiO{sub 2} film as an oxide layer against proton radiations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Optical and vibrational properties of (ZnO){sub k} In{sub 2}O{sub 3} natural superlattice nanostructures

A thermodynamically stable series of superlattices, (ZnO){sub k}In{sub 2}O{sub 3}, form in the ZnO-In{sub 2}O{sub 3} binary oxide system for InO{sub 1.5} concentrations from about 13 up to about 33 mole percent (m/o). These natural superlattices, which consist of a periodic stacking of single, two-dimensional sheets of InO{sub 6} octahedra, are found to give rise to systematic changes in the optical and vibrational properties of the superlattices. Low-frequency Raman scattering provides the evidence for the activation of acoustic phonons due to the folding of Brillouin zone. New vibrational modes at 520 and 620 cm{sup −1}, not present in either ZnO or In{sub 2}O{sub 3}, become Raman active. These new modes are attributed to collective plasmon oscillations localized at the two-dimensional InO{sub 1.5} sheets. Infrared reflectivity experiments, and simulations taking into account a negative dielectric susceptibility due to electron carriers in ZnO and interface modes of the dielectric layer of InO{sub 2}, explain the occurrence of these new modes. We postulate that a localized electron gas forms at the ZnO/InO{sub 2} interface due to the electron band alignment and polarization effects. All our observations suggest that there are quantum contributions to the thermal and electrical conductivity in these natural superlattices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1976

Model for thickness dependence of radiation charging in MOS structures

The model considers charge buildup in MOS structures due to hole trapping in the oxide and the creation of sheet charge at the silicon interface. The contribution of hole trapping causes the flatband voltage to increase with thickness in a manner in which square and cube dependences are limiting cases. Experimental measurements on samples covering a 200 - 1000 A range of oxide thickness are consistent with the model, using independently obtained values of hole-trapping parameters. An important finding of our experimental results is that a negative interface charge contribution due to surface states created during irradiation compensates most of the positive charge in the oxide at flatband. The tendency of the surface states to 'track' the positive charge buildup in the oxide, for all thicknesses, applies both in creation during irradiation and in annihilation during annealing. An explanation is proposed based on the common defect origin of hole traps and potential surface states.

Viswanathan, C. R.↗
DOE OSTI2024

Electric field enhanced diffusion welding of alloy 617: Microstructural characteristics and mechanical properties

This study investigated the microstructural characteristics and mechanical behavior of diffusion welded nickel-based Alloy 617 obtained by electric field-assisted sintering (EFAS) using various parameters. The interfacial microstructure exhibited different characteristics including good grain boundary (GB) migration across the interface in the samples diffusion-welded at 1100 °C and a flat interface in the samples joined at 1000 °C and 1050 °C. The interface consisted of fine Al 2 O 3 oxides, while precipitation of interfacial M 23 C 6 carbides was not observed. Grain boundaries migrated across the Al 2 O 3 oxides, leaving these oxides within the grains. Graded grain size was observed, with grain coarsening being more significant near the sample surface due to the temperature gradient induced by EFAS. Tensile testing revealed that the specimens fractured in the matrix away from the interface, indicting strong diffusion-welded joints. Further, the peak tensile strength of 807 MPa was obtained in the samples welded at 1000 °C due to minimal grain growth. The materials obtained at 1100 °C exhibited reduced tensile strength but improved ductility. Strain maps revealed by digital image correlation showed alternating high and low strain segments in the samples produced at 1000 °C and 1050 °C, indicating that the flat interfaces with no GB migration were less ductile compared to the matrix. A greater strain uniformity was observed along the bond interfaces with improved GB migration. The hardness reduced near the sample surfaces due to enlarged grains induced by temperature gradient. This study demonstrates that GB migration and enhanced mechanical strength can be achieved in diffusion-welded Alloy 617.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Formation of solid thorium monoxide at near-ambient conditions as observed by neutron reflectometry and interpreted by screened hybrid functional calculations

Oxidation of a ~1000 Å sputter-deposited thorium thin film at 150 °C in 100 ppm of flowing oxygen in argon produces the long-sought solid form of thorium monoxide. Changes in the scattering length density (SLD) distribution in the film over the 700-min experiment measured by in-situ, dynamic neutron reflectometry (NR) shows the densities, compositions and thickness of the various thorium oxides layers formed. Screened, hybrid density-functional theory calculations of potential thorium oxides aid interpretation, providing atomic-level picture and energetics for understanding oxygen migration. NR provided evidence of the formation of substoichiometric thorium oxide, ThO y (y < 1) at the interface between the unreacted thorium metal and its dioxide overcoat which grows inward, consuming the thorium at a rate of 2.1 Å/min while y increases until reaching 1:1 oxygen-to-thorium. Its presence indicates that kinetically-favored solid-phase ThO can be preferentially generated as a majority phase under the thermodynamically-favored ThO 2 top layer at conditions close to ambient.

36 MATERIALS SCIENCE↗
NASA NTRS2019

Transparent Conducting Oxides as Cathodes in Li-O2 Batteries: A First Principles Computational Investigation

Li-O2 batteries have traditionally used carbon based electrodes (graphite, buckypaper) as the cathode of choice due toits good electrical conductivity, stability against non-aqueous electrolytes like dimethoxyethane (DME) and ease ofhandling. But, the carbon cathode also leads to formation of carbonate by-products that increase overpotentials duringcharging leading to degradation of the cathode and reduction of cyclability. Recent investigations have focused on using metal-oxides like SnO2, TiO2 as viable cathodes-alternatives in Li-O2 systems. In this paper, we investigate transparent conducting oxides (TCOs) as cathodes with focus on the interface between the TCO surfaces and the discharge product, Li2O2, in the Li-O2 battery using first principles computations.

transparent conducting oxides↗
DOE OSTI2025

Electrolyte-driven interphase stabilization in high-voltage sodium-ion full cells

Sodium-ion batteries with a high-voltage O3-type layered oxide cathode paired with a hard carbon anode can offer high energy density; however, significant interfacial instabilities driven by electrode/electrolyte reactions limit a broader industrial adoption. Localized high concentration electrolytes (LHCEs) are a rational choice as they promote salt decomposition over solvent, forming stable, inorganic-rich electrode-electrolyte interphases (EEIs). We present here a comparison of high-voltage (4.2 V) hard carbon | NaNi 1/3 Fe 1/3 Mn 1/3 O 2 pouch cells in LHCEs and in a standard carbonate-based electrolyte by (i) examining the influence of diluent choice on the electrochemical performance of LHCEs and (ii) investigating how the electrolyte chemistry affects the composition and structure of EEIs formed. Importantly, LHCEs demonstrate superior electrochemical performance, achieving 37% higher capacity after 200 cycles (119 vs. 87 mA h g -1 ) compared to the carbonate-based electrolyte. The enhanced stabilization provided by LHCEs at the interface with high-voltage sodium layered oxide cathode is revealed by gas evolution measurements obtained through online electrochemical mass spectrometry (OEMS). Time-of-flight secondary ion mass spectrometry paired with focused ion beam and advanced statistical analyses reveal that the superior performance of LHCE stems from a robust, thin cathode electrolyte interphase formed on the sodium layered oxide cathode and a homogeneous solid electrolyte interphase formation on the hard carbon anode. Furthermore, this study highlights the critical importance of electrolyte design in interphase stabilization, which plays a key role in advancing sodium-ion batteries toward commercial viability.

25 ENERGY STORAGE↗
DOE OSTI2022

Asphericity Can Cause Nonuniform Lithium Intercalation in Battery Active Particles

Uniform intercalation is desired to enable next-generation Li-ion batteries. While we expect nonuniformity in materials undergoing a phase change, single-phase intercalation materials such as nickel manganese cobalt oxide are believed to lithiate uniformly at the particle/electrolyte interface. However, recent imaging reveals nonuniform lithiation. Motivated by this discrepancy, we examine if aspherical particle shape can cause such nonuniformity since the conventional belief is based on spherical particle theory. We obtain real particle geometries using rapid lab-based X-ray computed tomography and subsequently perform physics-based calculations accounting for electrochemical reactions at the particle/electrolyte interface and lithium transport inside the particle bulk. The aspherical geometry breaks the symmetry and causes nonuniform reaction distribution. Such nonuniformity is exacerbated as the particle becomes more aspherical. We report the proposed mechanism represents a fundamental limit on achievable lithiation uniformity in aspherical particles in the absence of other mechanisms causing inhomogeneity, such as grain structure, nonuniform carbon-binder coating, etc.

25 ENERGY STORAGE↗
DOE OSTI2018

Study on the Chemical Compatibility Study Between Li{sub 2}TiO{sub 3} Pebbles and 14Cr-ODS Steel

In order to investigate the chemical compatibility between tritium breeder Li{sub 2}TiO{sub 3} pebbles and tritium breeder blanket material oxide dispersion strengthened (ODS) steel, the contact interface between Li{sub 2}TiO{sub 3} pebbles and ODS steel heated in argon atmosphere at 500, 600 and 700 °C for 300 h was studied. It was found that the ions of pebbles could diffuse and corrode with the cladding material after a long-time reaction at high temperature. The corrosion area formed on the surface of Li{sub 2}TiO{sub 3} pebbles was small. With the increase of temperature, a zone with enriched iron was found on the surface of the pebble. This part of the surface was the direct contact surface between the pebble and the steel. At the same time, the relative density of the pebbles increased and the crush load was decreased to 30 N. In addition, a slight corrosion phenomenon was found on the surface of ODS steel. It has been proved that the main components of the corrosion products were the complex oxide containing Fe and Cr and the complex oxide containing Li and Fe.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Deterministic Fabrication of Large-Area, High-Crystallinity Oxide Moiré Superlattices

Oxide twistronics extends moiré engineering beyond van der Waals materials, offering a promising platform for accessing emergent interfacial phenomena arising from the strong coupling of lattice, charge, and orbital degrees of freedom in complex oxides. However, deterministic fabrication of high-crystallinity oxide moiré superlattices over large lateral dimensions remains challenging due to the three-dimensional bonding network of oxides. Here, we demonstrate a scalable, generalized fabrication strategy that enables the formation of high-crystallinity oxide moiré superlattices with clean, chemically bonded interfaces and precisely controlled twist angles down to nominal values of 0.1°, achieving subdegree twist-angle accuracy across large contiguous lateral dimensions approaching the millimeter scale. Using NaNbO3 as a model system, we show that the resulting interlayer coupling drives pronounced structural reconstruction that modifies both the phase structure and ferroelectric domain configuration. Synchrotron-based X-ray 3D reciprocal space mapping reveals the emergence of a single-phase state in twisted bilayers, in contrast to the mixed-phase structure observed in single-layer membranes prior to twist assembly. The structural signatures are further consistent with gradual lattice rotation distributed along the thickness direction that may accommodate interfacial shear strain, distinct from reconstruction observed in van der Waals moiré systems which primarily occurs through in-plane stacking rearrangement. This collective lattice response is correlated with twist-dependent nanoscale electromechanical modulations observed by piezoresponse force microscopy. These results establish a scalable materials platform for oxide twistronics and support the implementation of twist-engineered functionalities in practical, macroscale device architectures.

Ghanbari, Reza [North Carolina State University (N↗
DOE OSTI2014

The energy-band alignment at molybdenum disulphide and high-k dielectrics interfaces

Energy-band alignments for molybdenum disulphide (MoS{sub 2}) films on high-k dielectric oxides have been studied using photoemission spectroscopy. The valence band offset (VBO) at monolayer MoS{sub 2}/Al{sub 2}O{sub 3} (ZrO{sub 2}) interface was measured to be 3.31 eV (2.76 eV), while the conduction-band offset (CBO) was 3.56 eV (1.22 eV). For bulk MoS{sub 2}/Al{sub 2}O{sub 3} interface, both VBO and CBO increase by ∼0.3 eV, due to the upwards shift of Mo 4d{sub z{sup 2}} band. The symmetric change of VBO and CBO implies Fermi level pinning by interfacial states. Our finding ensures the practical application of both p-type and n-type MoS{sub 2} based complementary metal-oxide semiconductor and other transistor devices using Al{sub 2}O{sub 3} and ZrO{sub 2} as gate materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Reduction of the interfacial trap density of indium-oxide thin film transistors by incorporation of hafnium and annealing process

The stable operation of transistors under a positive bias stress (PBS) is achieved using Hf incorporated into InO{sub x}-based thin films processed at relatively low temperatures (150 to 250 °C). The mobilities of the Hf-InO{sub x} thin-film transistors (TFTs) are higher than 8 cm{sup 2}/Vs. The TFTs not only have negligible degradation in the mobility and a small shift in the threshold voltage under PBS for 60 h, but they are also thermally stable at 85 °C in air, without the need for a passivation layer. The Hf-InO{sub x} TFT can be stable even annealed at 150 °C for positive bias temperature stability (PBTS). A higher stability is achieved by annealing the TFTs at 250 °C, originating from a reduction in the trap density at the Hf-InO{sub x}/gate insulator interface. The knowledge obtained here will aid in the realization of stable TFTs processed at low temperatures.

36 MATERIALS SCIENCE↗
NASA NTRS1984

RF sputtered silicon and hafnium nitrides as applied to 440C steel

Silicon nitride and hafnium nitride coatings were deposited on oxidized and unoxidized 440C stainless steel substrates. Sputtering was done in mixtures of argon and nitrogen gases from pressed powder silicon nitride and from hafnium metal targets. The coatings and the interface between the coating and substrate were investigated by X-ray diffractometry, scanning electron microscopy, energy dispersive X-ray analysis and Auger electron spectroscopy. Oxide was found at all interfaces with an interface width of at least 600 A for the oxidized substrates and at least 300 A for the unoxidized substrates. Scratch test results demonstrate that the adhesion of hafnium nitride to both oxidized and unoxidized 440C is superior to that of silicon nitride. Oxidized 440C is found to have increased adhesion, to both nitrides, over that of unoxidized 440C. Coatings of both nitrides deposited at 8 mtorr were found to have increased adhesion to both oxidized and unoxidized 440C over those deposited at 20 mtorr.

Grill, A.↗
DOE OSTI2023

Irradiation damage reduces alloy corrosion rate via oxide space charge compensation effects

Radiation effects in materials often compound and accelerate other detrimental phenomena such as embrittlement, oxidation and creep. However, irradiation can also decrease the oxidation rate, for instance with ZrNb alloys nuclear fuel cladding. In this study, we rationalize this observation on Zr-0.5Nb alloy by introducing a mechanism based on oxide space charge modification, resulting from irradiation enhanced Nb clustering. Here, this mechanism is investigated using a multiscale approach: from the macroscale, to determine post-irradiation oxidation kinetics, to the atomic scale, using in-situ atom probe tomography sample oxidation, to observe elemental solute redistribution across the oxide/metal interface. The mechanism is further supported by high resolution transmission electron microscopy characterization and density functional theory calculations. A point defect model is proposed to account for oxide space charge effects and their changes under irradiation. This integrated, multiscale experimental and modeling approach challenges the current paradigm on irradiation effects and how they can potentially improve materials performance in extreme environments.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Probing low noise at the MOS interface with a spin-orbit qubit.

The silicon metal-oxide-semiconductor (MOS) material system is technologically important for the implementation of electron spin-based quantum information technologies. Researchers predict the need for an integrated platform in order to implement useful computation, and decades of advancements in silicon microelectronics fabrication lends itself to this challenge. However, fundamental concerns have been raised about the MOS interface (e.g. trap noise, variations in electron g-factor and practical implementation of multi-QDs). Furthermore, two-axis control of silicon qubits has, to date, required the integration of non-ideal components (e.g. microwave strip-lines, micro-magnets, triple quantum dots, or introduction of donor atoms). In this paper, we introduce a spin-orbit (SO) driven singlet- triplet (ST) qubit in silicon, demonstrating all-electrical two-axis control that requires no additional integrated elements and exhibits charge noise properties equivalent to other more model, but less commercially mature, semiconductor systems. We demonstrate the ability to tune an intrinsic spin-orbit interface effect, which is consistent with Rashba and Dresselhaus contributions that are remarkably strong for a low spin-orbit material such as silicon. The qubit maintains the advantages of using isotopically enriched silicon for producing a quiet magnetic environment, measuring spin dephasing times of 1.6 μs using 99.95% 28 Si epitaxy for the qubit, comparable to results from other isotopically enhanced silicon ST qubit systems. This work, therefore, demonstrates that the interface inherently provides properties for two-axis control, and the technologically important MOS interface does not add additional detrimental qubit noise. isotopically enhanced silicon ST qubit systems

Jock, Ryan Michael↗
DOE OSTI2016

Excimer laser assisted re-oxidation of BaTiO{sub 3} thin films on Ni metal foils

Excimer laser assisted re-oxidation for reduced, crystallized BaTiO{sub 3} thin films on Ni-foils was investigated. It was found that the BaTiO{sub 3} can be re-oxidized at an oxygen partial pressure of ∼50 mTorr and substrate temperature of 350 °C without forming a NiO{sub x} interface layer between the film and base metal foil. The dielectric permittivity of re-oxidized films was >1000 with loss tangent values <2% at 100 Hz, 30 mV{sub rms} excitation signal. Electron Energy Loss Spectroscopy indicated that BaTiO{sub 3} thin films can be re-oxidized to an oxygen stoichiometry close to ∼3 (e.g., stoichiometric). High resolution cross sectional transmission electron microscopy showed no evidence of NiO{sub x} formation between the BaTiO{sub 3} and the Ni foil upon excimer laser re-oxidation. Spectroscopic ellipsometry studies on laser re-oxidized [001]{sub C} and [111]{sub C} BaTiO{sub 3} single crystals indicate that the re-oxidation of BaTiO{sub 3} single crystals is augmented by photo-excitation of the ozone, as well as laser pulse induced temperature and local stress gradients.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗