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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

Electron-Spin Filters Based on the Rashba Effect

Semiconductor electron-spin filters of a proposed type would be based on the Rashba effect, which is described briefly below. Electron-spin filters more precisely, sources of spin-polarized electron currents have been sought for research on, and development of, the emerging technological discipline of spintronics (spin-based electronics). There have been a number of successful demonstrations of injection of spin-polarized electrons from diluted magnetic semiconductors and from ferromagnetic metals into nonmagnetic semiconductors. In contrast, a device according to the proposal would be made from nonmagnetic semiconductor materials and would function without an applied magnetic field. The Rashba effect, named after one of its discoverers, is an energy splitting, of what would otherwise be degenerate quantum states, caused by a spin-orbit interaction in conjunction with a structural-inversion asymmetry in the presence of interfacial electric fields in a semiconductor heterostructure. The magnitude of the energy split is proportional to the electron wave number. The present proposal evolved from recent theoretical studies that suggested the possibility of devices in which electron energy states would be split by the Rashba effect and spin-polarized currents would be extracted by resonant quantum-mechanical tunneling. Accordingly, a device according to the proposal would be denoted an asymmetric resonant interband tunneling diode [a-RITD]. An a-RITD could be implemented in a variety of forms, the form favored in the proposal being a double-barrier heterostructure containing an asymmetric quantum well. It is envisioned that a-RITDs would be designed and fabricated in the InAs/GaSb/AlSb material system for several reasons: Heterostructures in this material system are strong candidates for pronounced Rashba spin splitting because InAs and GaSb exhibit large spin-orbit interactions and because both InAs and GaSb would be available for the construction of highly asymmetric quantum wells. This mate-rial system affords a variety of energy-band alignments that can be exploited to obtain resonant tunneling and other desired effects. The no-common-atom InAs/GaSb and InAs/AlSb interfaces would present opportunities for engineering interface potentials for optimizing Rashba spin splitting.

Ting, David Z.-Y.↗
NASA NTRS2011

Temperature and Atomic Oxygen Effects on Helium Leak Rates of a Candidate Main Interface Seal

Helium leak tests were completed to characterize the leak rate of a 54 in. diameter composite space docking seal design in support of the National Aeronautics and Space Administration s (NASA's) Low Impact Docking System (LIDS). The evaluated seal design was a candidate for the main interface seal on the LIDS, which would be compressed between two vehicles, while docked, to prevent the escape of breathable air from the vehicles and into the vacuum of space. Leak tests completed at nominal temperatures of -30, 20, and 50 C on untreated and atomic oxygen (AO) exposed test samples were examined to determine the influence of both test temperature and AO exposure on the performance of the composite seal assembly. Results obtained for untreated seal samples showed leak rates which increased with increased test temperature. This general trend was not observed in tests of the AO exposed specimens. Initial examination of collected test data suggested that AO exposure resulted in higher helium leak rates, however, further analysis showed that the differences observed in the 20 and 50 C tests between the untreated and AO exposed samples were within the experimental error of the test method. Lack of discernable trends in the test data prevented concrete conclusions about the effects of test temperature and AO exposure on helium leak rates of the candidate seal design from being drawn. To facilitate a comparison of the current test data with results from previous leak tests using air as the test fluid, helium leak rates were converted to air leak rates using standard conversion factors for viscous and molecular flow. Flow rates calculated using the viscous flow conversion factor were significantly higher than the experimental air leakage values, whereas values calculated using the molecular flow conversion factor were significantly lower than the experimentally obtained air leak rates. The difference in these sets of converted flow rates and their deviation from the experimentally obtained air leak rate data suggest that neither conversion factor can be used alone to accurately convert helium leak rates to equivalent air leak rates for the test seals evaluated in this study; other leak phenomena, including permeation, must also be considered.

Penney, Nicholas↗
NASA NTRS2002

Photoionization and High Density Gas

We present results of calculations using the XSTAR version 2 computer code. This code is loosely based on the XSTAR v.1 code which has been available for public use for some time. However it represents an improvement and update in several major respects, including atomic data, code structure, user interface, and improved physical description of ionization/excitation. In particular, it now is applicable to high density situations in which significant excited atomic level populations are likely to occur. We describe the computational techniques and assumptions, and present sample runs with particular emphasis on high density situations.

Kallman, T.↗
DOE OSTI2016

Density Functional Investigation of the Inclusion of Gold Clusters on a CH 3 S Self-Assembled Lattice on Au(111)

We employ first-principles density functional theoretical calculations to address the inclusion of gold (Au) clusters in a well-packed CH 3 S self-assembled lattice. We compute CH 3 S adsorption energies to quantify the energetic stability of the self-assembly and gold adsorption and dissolution energies to characterize the structural stability of a series of Au clusters adsorbed at the SAM-Au interface. Our results indicate that the inclusion of Au clusters with less than four Au atoms in the SAM-Au interface enhances the binding of CH 3 S species. In contrast, larger Au clusters destabilize the self-assembly. We attribute this effect to the low-coordinated gold atoms in the cluster. For small clusters, these low-coordinated sites have significantly different electronic properties compared to larger islands, which makes the binding with the self-assembly energetically more favorable. Our results further indicate that Au clusters in the SAM-Au interface are thermodynamically unstable and they will tend to dissolve, producing Au adatoms incorporated in the self-assembly in the form of CH 3 S-Au-SCH 3 species. This is due to the strong S-Au bond which stabilizes single Au adatoms in the self-assembly. Our results provide solid insight into the impact of adatom islands at the CH 3 S-Au interface.

Allen, Darnel J.↗
DOE OSTI2015

Local impedance measurement of an electrode/single-pentacene-grain interface by frequency-modulation scanning impedance microscopy

The device performances of organic thin film transistors are often limited by the metal–organic interface because of the disordered molecular layers at the interface and the energy barriers against the carrier injection. It is important to study the local impedance at the interface without being affected by the interface morphology. We combined frequency modulation atomic force microscopy with scanning impedance microscopy (SIM) to sensitively measure the ac responses of the interface to an ac voltage applied across the interface and the dc potential drop at the interface. By using the frequency-modulation SIM (FM-SIM) technique, we characterized the interface impedance of a Pt electrode and a single pentacene grain as a parallel circuit of a contact resistance and a capacitance. We found that the reduction of the contact resistance was caused by the reduction of the energy level mismatch at the interface by the FM-SIM measurements, demonstrating the usefulness of the FM-SIM technique for investigation of the local interface impedance without being affected by its morphology.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Valley dependent anisotropic spin splitting in silicon quantum dots

Spin qubits hosted in silicon (Si) quantum dots (QD) are attractive due to their exceptionally long coherence times and compatibility with the silicon transistor platform. To achieve electrical control of spins for qubit scalability, recent experiments have utilized gradient magnetic fields from integrated micro-magnets to produce an extrinsic coupling between spin and charge, thereby electrically driving electron spin resonance (ESR). However, spins in silicon QDs experience a complex interplay between spin, charge, and valley degrees of freedom, influenced by the atomic scale details of the confining interface. We report experimental observation of a valley dependent anisotropic spin splitting in a Si QD with an integrated micro-magnet and an external magnetic field. We show by atomistic calculations that the spin-orbit interaction (SOI), which is often ignored in bulk silicon, plays a major role in the measured anisotropy. Moreover, inhomogeneities such as interface steps strongly affect the spin splittings and their valley dependence. This atomic-scale understanding of the intrinsic and extrinsic factors controlling the valley dependent spin properties is a key requirement for successful manipulation of quantum information in Si QDs.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Kinetics and morphological evolution of liquid metal dealloying

Liquid metal dealloying (LMD) has recently emerged as a novel technique to fabricate bulk nanostructures using a bottom-up self-organization method, but the literature lacks fundamental studies of this kinetic process. In this work, we conduct an in-depth study of the kinetics and fundamental microstructure evolution mechanisms during LMD using Tisingle bondTa alloys immersed in molten Cu as a model system. We develop a model of LMD kinetics based on a quantitative characterization of the effects of key parameters in our system including alloy composition, dealloying duration, and dealloying temperature. Further, this work demonstrates that the dealloying interface is at or near equilibrium during LMD, and that the rate-limiting step is the liquid-state diffusion of dissolving atoms away from the dealloying interface (diffusion-limited kinetics). The quantitative comparison between theoretically predicted and measured dealloying rates further reveals that convective transport and rejection of the dissolving element during coarsening of the structure also influence the dealloying kinetics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

α-U and ω-UZr 2 in neutron irradiated U-10Zr annular metallic fuel

Here, to develop metallic fuel with ultra-high burnup of 30%-40%, an annular U-10Zr fuel with 55% smear density was fabricated through a casting route and irradiated at the Advanced Test Reactor at Idaho National Laboratory. The annular fuel design also serves as a demonstration of the feasibility to replace sodium bond with a helium bond to benefit the geological disposal of irradiated fuel, cut the cost of fuel fabrication, and boost the overall metallic fuel economy. This paper reports the results from transmission electron microscopy (TEM) based post-irradiation examination of this fuel type irradiated to a burnup of 3.3% fissions per initial heave metal atoms for initial screening purpose. After irradiation, the initial U-10Zr separated into an a-U annular region and an UZr 2+x center region with nanoscale spinodal decomposed microstructure. Because of the provided large amount of coherent interface areas, the fission gas atoms and vacancies generated in UZr 2+x phase are possibly pinned at the interface areas, leading to 20 times smaller fission gas bubbles than those in the neighboring a-U. The large bubbles in a-U become connected and merged into large pores that provide fast release paths for fission gas which prevents further fuel swelling. The fuel center still has open space to accommodate further fuel swelling from solid fission products at higher burnup. Other neutron irradiation induced phase and microstructure change are also characterized and compared with traditional solid fuel designs.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Atomic state and characterization of nitrogen at the SiC/SiO{sub 2} interface

We report on the concentration, chemical bonding, and etching behavior of N at the SiC(0001)/SiO{sub 2} interface using photoemission, ion scattering, and computational modeling. For standard NO processing of a SiC MOSFET, a sub-monolayer of nitrogen is found in a thin inter-layer between the substrate and the gate oxide (SiO{sub 2}). Photoemission shows one main nitrogen related core-level peak with two broad, higher energy satellites. Comparison to theory indicates that the main peak is assigned to nitrogen bound with three silicon neighbors, with second nearest neighbors including carbon, nitrogen, and oxygen atoms. Surprisingly, N remains at the surface after the oxide was completely etched by a buffered HF solution. This is in striking contrast to the behavior of Si(100) undergoing the same etching process. We conclude that N is bound directly to the substrate SiC, or incorporated within the first layers of SiC, as opposed to bonding within the oxide network. These observations provide insights into the chemistry and function of N as an interface passivating additive in SiC MOSFETs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Reduced interface recombination in Cu{sub 2}ZnSnS{sub 4} solar cells with atomic layer deposition Zn{sub 1−x}Sn{sub x}O{sub y} buffer layers

Cu{sub 2}ZnSnS{sub 4} (CZTS) solar cells typically include a CdS buffer layer in between the CZTS and ZnO front contact. For sulfide CZTS, with a bandgap around 1.5 eV, the band alignment between CZTS and CdS is not ideal (“cliff-like”), which enhances interface recombination. In this work, we show how a Zn{sub 1−x}Sn{sub x}O{sub y} (ZTO) buffer layer can replace CdS, resulting in improved open circuit voltages (V{sub oc}) for CZTS devices. The ZTO is deposited by atomic layer deposition (ALD), with a process previously developed for Cu(In,Ga)Se{sub 2} solar cells. By varying the ALD process temperature, the position of the conduction band minimum of the ZTO is varied in relation to that of CZTS. A ZTO process at 95 °C is found to give higher V{sub oc} and efficiency as compared with the CdS reference devices. For a ZTO process at 120 °C, where the conduction band alignment is expected to be the same as for CdS, the V{sub oc} and efficiency is similar to the CdS reference. Further increase in conduction band minimum by lowering the deposition temperature to 80 °C shows blocking of forward current and reduced fill factor, consistent with barrier formation at the junction. Temperature-dependent current voltage analysis gives an activation energy for recombination of 1.36 eV for the best ZTO device compared with 0.98 eV for CdS. We argue that the V{sub oc} of the best ZTO devices is limited by bulk recombination, in agreement with a room temperature photoluminescence peak at around 1.3 eV for both devices, while the CdS device is limited by interface recombination.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Revealing the Origin and Nature of the Buried Metal‐Substrate Interface Layer in Ta/Sapphire Superconducting Films

Abstract Despite constituting a smaller fraction of the qubit's electromagnetic mode, surfaces and interfaces can exert significant influence as sources of high‐loss tangents, which brings forward the need to reveal properties of these extended defects and identify routes to their control. Here, we examine the structure and composition of the metal‐substrate interfacial layer that exists in Ta/sapphire‐based superconducting films. Synchrotron‐based X‐ray reflectivity measurements of Ta films, commonly used in these qubits, reveal an unexplored interface layer at the metal‐substrate interface. Scanning transmission electron microscopy and core‐level electron energy loss spectroscopy identified an intermixing layer (≈0.65 ± 0.05 nm) at the metal‐substrate interface containing Al, O, and Ta atoms. Density functional theory modeling reveals that the structure and properties of the Ta/sapphire heterojunctions are determined by the oxygen content on the sapphire surface prior to Ta deposition for two atomic terminations of sapphire. Using a multimodal approach, we gained deeper insights into the interface layer between the metal and substrate, which suggests that the orientation of deposited Ta films depend on the surface termination of sapphire. The observed elemental intermixing at the metal‐substrate interface influences the thermodynamic stability and electronic behavior of the film, which may also affect qubit performance.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Manganese-calcium intermixing facilitates heteroepitaxial growth at the 10 1 ¯ 4 calcite-water interface

In situ atomic force microscopy (AFM) measurements were performed to probe surface precipitates that formed on the (10-14) surface of calcite (CaCO3) single crystals following reaction with Mn2+-bearing aqueous solutions with a range of initial concentrations. Three-dimensional epitaxial islands were observed to precipitate and grow on the surfaces and in situ time-sequenced measurements demonstrated that their growth rates were commensurate with those obtained for epitaxial islands formed on calcite crystals reacted with Cd2+-bearing aqueous solutions of the same range in supersaturation with respect to the pure metal carbonate phase. This finding was unexpected as rhodochrosite (MnCO3) and calcite display a 10% lattice mismatch, based on the area of their (10-14) surface unit cells, whereas the lattice mismatch is only 4% for otavite (CdCO3) and calcite. Coatings of varying thicknesses were therefore synthesized by reacting calcite single crystals with calcite-equilibrated aqueous solutions with concentrations of up to 250 µM MnCl2 and analyzed to determine the composition of the surface precipitates. Ex situ X-ray photoelectron spectroscopy (XPS), scanning transmission electron microscopy (STEM), energy-dispersive X-ray spectroscopy (EDX), X-ray diffraction (XRD), X-ray reflectivity (XRR), and AFM measurements of the reacted crystals demonstrated the formation of an epitaxial (Mn,Ca)CO3 solid solution with a spatially complex composition atop the calcite surface, whereby the first few nanometers were rich in Ca and the Mn content increased with distance from the original calcite surface, culminating in a topmost region of almost pure MnCO3 for the thickest coatings. These findings explain the measured growth rates (the effective lattice mismatch was much smaller than nominal mismatch) and highlight the strong influence played by the substrate on the composition of surface precipitates in aqueous conditions.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2024

Electrocatalytic alkene epoxidation at disrupted metal ensembles in blended electrolytes

The project aims to achieve a molecular understanding of oxygen-atom transfer from water to alkenes at electrocatalytic interfaces. Molecular oxygen is the most common oxygen-atom source for epoxidations, and our group is developing sustainable routes through which epoxidation of olefins is achieved using water as the oxygen source. This route can improve the safety of the reaction while also co-producing hydrogen, demonstrating the relevance of this reaction to the energy transition. If successful in our efforts, we may enable oxygen-atom transfer reactions at the anode of water electrolyzers in the place of conventional oxygen evolution, allowing for the synthesis of sustainable value-added co-products. In this vein, we explore several approaches to acquiring high selectivity toward epoxidation over competing reactions, such as oxygen evolution. One of our aims is to allow for rational control of epoxide selectivity by disrupting contiguous metal ensembles at the surface of catalytic metal oxide nanoparticles. Specifically, we aim to synthesize single-atom, few-atom, and many-atom clusters supported on metal oxides and study the mechanism of oxygen evolution and alkene epoxidation on these materials. Thus, this approach will determine the impact of disrupting metal ensembles on the selectivity for alkene epoxidation versus oxygen evolution in blended electrolytes. Another aim is to develop a molecular-level understanding of how a blended electrolyte (i.e., a mixture of aqueous and organic solvents) influences rates of alkene epoxidation versus oxygen evolution. In other words, we are interested in understanding the catalytic influence of the solvent, as our preliminary work shows that the selectivity and reactivity of epoxidation depend strongly on the solvent composition. This investigation includes blended electrolytes and electrolytes containing redox mediator species that improve selectivity toward the desired epoxidation reaction. Overall, our proposed work will help to provide a detailed molecular-level picture of how solvents interact with substrates at the electrode-electrolyte interface, including their involvement in proton transfer reactions and screening of electric fields.

14 SOLAR ENERGY↗
DOE OSTI2014

Asymmetry of radiation damage properties in Al-Ti nanolayers

Molecular dynamics (MD) simulations were employed with empirical potentials to study the effects of multilayer interfaces and interface spacing in Al-Ti nanolayers. Several model interfaces derived from stacking of close-packed layers or face-centered cubic \{100\} layers were investigated. The simulations reveal significant and important asymmetries in defect production with $\sim$60\% of vacancies created in Al layers compared to Ti layers within the Al-Ti multilayer system. The asymmetry in the creation of interstitials is even more pronounced. The asymmetries cause an imbalance in the ratio of vacancies and interstitials in films of dissimilar materials leading to $>$90\% of the surviving interstitials located in the Al layers. While in the close-packed nanolayers the interstitials migrate to the atomic layers adjacent to the interface of the Al layers, in the \{100\} nanolayers the interstitials migrate to the center of the Al layers and away from the interfaces. The degree of asymmetry and defect ratio imbalance increases as the layer spacing decreases in the multilayer films. Underlying physical processes are discussed including the interfacial strain fields and the individual elemental layer stopping power in nanolayered systems. In addition, experimental work was performed on low-dose (10$^{16}$ atoms/cm$^2$) helium (He) irradiation on Al/Ti nanolayers (5 nm per film), resulting in He bubble formation $\sim$1 nm in diameter in the Ti film near the interface. The correlation between the preferential flux of displaced atoms from Ti films to Al films during the defect production that is revealed in the simulations and the morphology and location of He bubbles from the experiments is discussed.

Al-Ti interatomic potential↗
DOE OSTI2014

Clean surface processing of rubrene single crystal immersed in ionic liquid by using frequency modulation atomic force microscopy

Surface processing of a rubrene single crystal immersed in ionic liquids is valuable for further development of low voltage transistors operated by an electric double layer. We performed a precise and clean surface processing based on the tip-induced dissolution of rubrene molecules at the ionic liquid/rubrene single crystal interfaces by using frequency modulation atomic force microscopy. Molecular resolution imaging revealed that the tip-induced dissolution proceeded via metastable low density states derived from the anisotropic intermolecular interactions within the crystal structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Local pressure components and interfacial tension at a liquid-solid interface obtained by the perturbative method in the Lennard-Jones system

A classical molecular dynamics simulation was conducted for a system composed of fluid molecules between two planar solid surfaces, and whose interactions are described by the 12-6 Lennard-Jones form. This paper presents a general description of the pressure components and interfacial tension at a fluid-solid interface obtained by the perturbative method on the basis of statistical thermodynamics, proposes a method to consider the pressure components tangential to an interface which are affected by interactions with solid atoms, and applies this method to the calculation system. The description of the perturbative method is extended to subsystems, and the local pressure components and interfacial tension at a liquid-solid interface are obtained and examined in one- and two-dimensions. The results are compared with those obtained by two alternative methods: (a) an evaluation of the intermolecular force acting on a plane, and (b) the conventional method based on the virial expression. The accuracy of the numerical results is examined through the comparison of the results obtained by each method. The calculated local pressure components and interfacial tension of the fluid at a liquid-solid interface agreed well with the results of the two alternative methods at each local position in one dimension. In two dimensions, the results showed a characteristic profile of the tangential pressure component which depended on the direction tangential to the liquid-solid interface, which agreed with that obtained by the evaluation of the intermolecular force acting on a plane in the present study. Such good agreement suggests that the perturbative method on the basis of statistical thermodynamics used in this study is valid to obtain the local pressure components and interfacial tension at a liquid-solid interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Hard x-ray standing-wave photoemission study of the interfaces in a BiFeO$_3$/La$_{0.7}$Sr$_{0.3}$MnO$_3$ superlattice

Hybrid multiferroics such as BiFeO$_3$ (BFO) and La$_{0.7}$Sr$_{0.3}$MnO$_3$ (LSMO) heterostructures are highly interesting functional systems due to their complex electronic and magnetic properties. One of the key parameters influencing the emergent properties is the quality of interfaces, where varying interdiffusion lengths can give rise to different chemistry and distinctive electronic states. Here we report high-resolution depth resolved chemical and electronic investigation of BFO/LSMO superlattice using standing-wave hard X-ray photoemission spectroscopy in the first-order Bragg as well as near-total-reflection geometry. Our results show that the interfaces of BFO on top of LSMO are atomically abrupt, while the LSMO on top of BFO interfaces show an interdiffusion length of around 1.2 unit cells. The two interfaces also exhibit different chemical gradients, with the BFO/LSMO interface being Sr-terminated by a spectroscopically distinctive high binding energy component in Sr 2p core-level spectra, which is spatially contained within 1 unit cell from the interface. From the electronic point of view, unique valence band features were observed for bulk-BFO, bulk-LSMO and their interfaces. Our X-ray optical analysis revealed a unique electronic signature at the BFO/LSMO interface, which we attribute to the coupling between those respective layers. Valence band decomposition based on the Bragg-reflection standing-wave measurement also revealed the band alignment between BFO and LSMO layers. Our work demonstrates that standing-wave hard x-ray photoemission is a reliable non-destructive technique for probing depth-resolved electronic structure of buried layers and interfaces with sub-unit-cell resolution. Equivalent investigations can be successfully applied to a broad class of material such as perovskite complex oxides with emergent interfacial phenomena.

Martins, HP↗
DOE OSTI2023

Atomistic modeling of metal–nonmetal interphase boundary diffusion

Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al–Si interphase boundaries as a prototype of metal–ceramic interfaces in composite materials. Some of the most stable orientation relationships between the phases found in this work were previously observed in epitaxy experiments. Here, a non-equilibrium interface can transform to a more stable state by a mechanism that we call interface-induced recrystallization. Diffusion of both Al and Si atoms in stable Al–Si interfaces is surprisingly slow compared with diffusion of both elements in Al grain boundaries but can be accelerated in the presence of interface disconnections. A qualitative explanation of the sluggish interphase boundary diffusion is proposed. Atomic mechanisms of interphase boundary diffusion are similar to those in metallic grain boundaries and are dominated by correlated atomic rearrangements in the form of strings and rings of collectively moving atoms.

36 MATERIALS SCIENCE↗