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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Perfect Strain Relaxation in Metamorphic Epitaxial Aluminum on Silicon through Primary and Secondary Interface Misfit Dislocation Arrays

Understanding the atomically precise arrangement of atoms at epitaxial interfaces is important for emerging technologies such as quantum materials that have function and performance dictated by bonds and defects that are energetically active on the micro-electronvolt scale. A combination of atomistic modeling and dislocation theory analysis describes both primary and secondary dislocation networks at the metamorphic Al/Si (111) interface, which is experimentally validated by atomic resolution scanning transmission electron microscopy. The electron microscopy images show primary misfit dislocations for the majority of the strain relief and evidence of a secondary structure allowing for complete relaxation of the Al–Si misfit strain. Finally, this study demonstrates the equilibrium interface that represents the lowest energy structure of a highly mismatched and semicoherent single-crystal interface with complete strain relief in an atomically abrupt structure.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Impact of droplet oxidation on mechanical properties of an Al-7Si-0.4Mg alloy fabricated with liquid metal jetting

Droplet-on-demand liquid metal jetting (DOD-LMJ) is a new method for additive manufacturing of bulk structural alloys. Here, we report on the microstructure, tensile, and fatigue properties of an Al-7Si-0.4Mg (A356) alloy fabricated with LMJ. Liquid metal droplets were shielded by high-purity Ar gas shroud during deposition. Atom probe tomography revealed that a few nanometers thick (Al-Mg-Si)-O oxide film formed on the droplets despite Ar gas shielding. Tensile tests on peak-aged LMJ A356 alloy showed that yield strength was isotropic (250 MPa), but ductility was lower in the build direction (6.1 ± 1.4 %) compared to the transverse direction (9.4 ± 1.0 %). Lower ductility in the build direction was attributed to delamination of metal-oxide interfaces at layer boundaries. The ductility and yield strength of LMJ A356 were similar to cast A356 and laser powder bed fused (LPBF) A357 alloys, indicating the limited impact of oxide film on tensile properties. The oxide film severely impacted the fatigue properties. Fatigue resistance of LMJ A356 was limited by fatigue crack initiation at lack-of-fusion defects and fatigue crack propagation along layer boundaries by delamination of the metal-oxide interface. The fatigue strength of LMJ A356 at 60 MPa was lower than cast A356 and LPBF A357 alloys in the peak-aged condition. This research underscores the need for managing droplet oxidation during LMJ additive manufacturing of structural alloys.

42 ENGINEERING↗
DOE OSTI2019

Additive Engineering for Efficient and Stable Perovskite Solar Cells

Perovskite solar cells (PSCs) have reached a certified 25.2% efficiency in 2019 due to their high absorption coefficient, high carrier mobility, long diffusion length, and tunable direct bandgap. However, due to the nature of solution processing and rapid crystal growth of perovskite thin films, a variety of defects can form as a result of the precursor compositions and processing conditions. The use of additives can affect perovskite crystallization and film formation, defect passivation in the bulk and/or at the surface, as well as influence the interface tuning of structure and energetics. Here, recent progress in additive engineering during perovskite film formation is discussed according to the following common categories: Lewis acid (e.g., metal cations, fullerene derivatives), Lewis base based on the donor type (e.g., O-donor, S-donor, and N-donor), ammonium salts, low-dimensional perovskites, and ionic liquid. Various additive-assisted strategies for interface optimization are then summarized; additives include modifiers to improve electron- and hole-transport layers as well as those to modify perovskite surface properties. To conclude, an outlook is provided on research trends with respect to additive engineering in PSC development.

14 SOLAR ENERGY↗
DOE OSTI2015

Mechanism of β-FeSi{sub 2} precipitates growth-and-dissolution and pyramidal defects' formation during oxidation of Fe-contaminated silicon wafers

Fe-implanted Si-wafers have been oxidized at 900 °C and 1100 °C in order to investigate the behaviour of Fe atoms at the growing SiO{sub 2}/Si interface and the impact on the integrity of microelectronic devices of an involuntary Fe contamination before or during the oxidation process. As-implanted and oxidized wafers have been characterized using secondary ion mass spectroscopy, atom probe tomography, and high-resolution transmission electron microscopy. Experimental results were compared to calculated implantation profiles and simulated images. Successive steps of iron disilicide precipitation and oxidation were evidenced during the silicon oxidation process. The formation of characteristic pyramidal-shaped defects, at the SiO{sub 2}/Si interface, was notably found to correlate with the presence of β-FeSi{sub 2} precipitates. Taking into account the competitive oxidation of these precipitates and of the surrounding silicon matrix, dynamic mechanisms are proposed to model the observed microstructural evolution of the SiO{sub 2}/Si interface, during the growth of the silicon oxide layer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Silicon-On-Silicon Carbide Platform for Integrated Photonics

Silicon carbide (SiC)'s nonlinear optical properties and applications to quantum information have recently brought attention to its potential as an integrated photonics platform. However, despite its many excellent material properties, such as large thermal conductivity, wide transparency window, and strong optical nonlinearities, it is generally a difficult material for microfabrication. Here, it is shown that directly bonded silicon-on-silicon carbide can be a high-performing hybrid photonics platform that does not require the need to form SiC membranes or directly pattern in SiC. The optimized bonding method yields defect-free, uniform films with minimal oxide at the silicon–silicon–carbide interface. Ring resonators are patterned into the silicon layer with standard, complimentary metal–oxide–semiconductor (CMOS) compatible (Si) fabrication and measure room-temperature, near-infrared quality factors exceeding 10 5 . The corresponding propagation loss is 5.7 dB cm -1 . The process offers a wafer-scalable pathway to the integration of SiC photonics into CMOS devices.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Understanding individual defects in CdTe thin-film solar cells via STEM: From atomic structure to electrical activity

Here in this paper we review a systematic study of the structure-property correlations of a series of defects in CdTe solar cells. A variety of experimental methods, including aberration-corrected scanning transmission electron microscopy, electron energy loss spectroscopy, energy dispersive X-ray spectroscopy, and electron-beam-induced current have been combined with density-functional theory. The research traces the connections between the structures and electrical activities of individual defects including intra-grain partial dislocations, grain boundaries and the CdTe/CdS interface. The interpretations of the physical origin underlying the structure-property correlation provide insights that should further the development of future CdTe solar cells.

14 SOLAR ENERGY↗
DOE OSTI2016

A-Site Cation Substitutions in Strained Y-Doped BaZrO 3 Multilayer Films Leading to Fast Proton Transport Pathways

Proton-conducting perovskite oxides form a class of solid electrolytes for novel electrochemical devices operating at moderate temperatures. Here, we use hard X-ray photoelectron spectroscopy, scanning transmission electron microscopy, and density functional theory calculations to investigate the structure and elucidate the origin of the fast proton transport properties of strained ultrathin films of Y-doped BaZrO 3 grown by pulsed lased deposition on NdGaO 3 . Our study shows that our BaZr 0.8 Y 0.2 O 3 films incorporate a significant amount of Y dopants, and to a lesser extent also Zr ions, substituting for Ba 2+ , and that these substitutional defects agglomerate forming columnar regions crossing vertically from the surface to the interface the entire film. In conclusion, our calculations also show that, in regions rich in Y substitutions for both Zr and Ba, the proton transfer process involves nearly zero-energy barriers, indicating that A-site cation substitutions by Y lead to fast transport pathways and hence are responsible for the previously observed enhanced values of the proton conductivity of these perovskite oxide films.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Electrochemical Evolution of Fuel Cell Platinum Nanocatalysts on Carbon Nanotubes at the Atomic Scale

The evolution of Pt nanoparticles supported on carbon nanotubes is analyzed before and after electrochemical potential cycling, using identical location aberration-corrected transmission electron microscopy, for applications in proton exchange membrane fuel cells. The work is focused on the half-cell accelerated stress test protocol of potential cycles ranging between 1.0 and 1.5 V RHE to represent the start-up/shutdown settings of a fuel cell vehicle. The research work reveals that particle migration and coalescence are key mechanisms for a reduction in the Pt nanoparticle surface area at the early stages of potential cycling. Further, the mechanism for particle movement and coalescence is attributed to carbon corrosion, catalyzed either by Pt or by bulk corrosion of the carbon nanotubes. Carbon corrosion results in the appearance of carbon vacancies at the carbon nanotube/Pt nanoparticle interface during cycling, as well as the formation of edge and surface defects. During cycling, the concentration of the dissoluble Pt increases. As soon as a significant amount is reached, subnanometer/atomic clusters emerge on the carbon nanotube support, which can move and coalesce, or redeposit on the surface of larger particles through Ostwald ripening.

25 ENERGY STORAGE↗
DOE OSTI2017

Scalable focused ion beam creation of nearly lifetime-limited single quantum emitters in diamond nanostructures

The controlled creation of defect centre—nanocavity systems is one of the outstanding challenges for efficiently interfacing spin quantum memories with photons for photon-based entanglement operations in a quantum network. Here we demonstrate direct, maskless creation of atom-like single silicon vacancy (SiV) centres in diamond nanostructures via focused ion beam implantation with ~32 nm lateral precision and <50 nm positioning accuracy relative to a nanocavity. We determine the Si+ ion to SiV centre conversion yield to be ~2.5% and observe a 10-fold conversion yield increase by additional electron irradiation. Low-temperature spectroscopy reveals inhomogeneously broadened ensemble emission linewidths of ~51 GHz and close to lifetime-limited single-emitter transition linewidths down to 126±13 MHz corresponding to ~1.4 times the natural linewidth. Furthermore, this method for the targeted generation of nearly transform-limited quantum emitters should facilitate the development of scalable solid-state quantum information processors.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Multiferroic oxide thin films and heterostructures

Multiferroic materials promise a tantalizing perspective of novel applications in next-generation electronic, memory, and energy harvesting technologies, and at the same time they also represent a grand scientific challenge on understanding complex solid state systems with strong correlations between multiple degrees of freedom. In this review, we highlight the opportunities and obstacles in growing multiferroic thin films with chemical and structural integrity and integrating them in functional devices. Besides the magnetoelectric effect, multiferroics exhibit excellent resistant switching and photovoltaic properties, and there are plenty opportunities for them to integrate with other ferromagnetic and superconducting materials. The challenges include, but not limited, defect-related leakage in thin films, weak magnetism, and poor control on interface coupling. Although our focuses are Bi-based perovskites and rare earth manganites, the insights are also applicable to other multiferroic materials. We will also review some examples of multiferroic applications in spintronics, memory, and photovoltaic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Towards achieving strong coupling in three-dimensional-cavity with solid state spin resonance

We investigate the microwave magnetic field confinement in several microwave three-dimensional (3D)-cavities, using a 3D finite-element analysis to determine the best design and achieve a strong coupling between microwave resonant cavity photons and solid state spins. Specifically, we design cavities for achieving strong coupling of electromagnetic modes with an ensemble of nitrogen vacancy (NV) defects in diamond. We report here a novel and practical cavity design with a magnetic filling factor of up to 4 times (2 times higher collective coupling) than previously achieved using one-dimensional superconducting cavities with a small mode volume. In addition, we show that by using a double-split resonator cavity, it is possible to achieve up to 200 times better cooperative factor than the currently demonstrated with NV in diamond. These designs open up further opportunities for studying strong and ultra-strong coupling effects on spins in solids using alternative systems with a wider range of design parameters. The strong coupling of paramagnetic spin defects with a photonic cavity is used in quantum computer architecture, to interface electrons spins with photons, facilitating their read-out and processing of quantum information. To achieve this, the combination of collective coupling of spins and cavity mode is more feasible and offers a promising method. This is a relevant milestone to develop advanced quantum technology and to test fundamental physics principles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Effects of electrostatic field strength on grain‐boundary core structures in SrTiO 3

Abstract Understanding interactions between externally applied electric fields and the interfacial structures of nanoscale ceramics is important for controlling their functional properties. In ceramic oxides, functional properties are determined by oxygen vacancy concentrations near and within grain‐boundary core structures. In this study it is shown that the application of electrostatic fields ranging from 0 to nominally 170 V/cm during diffusion bonding of bicrystals alters the atomic and electronic core structures of (100) twist grain boundaries in SrTiO 3 . The applied electric field strength affects local oxygen vacancy concentrations and ordering of the oxygen sublattice. Results for this model system indicate that electrostatic fields applied during ceramic manufacturing can be employed as a new processing parameter to tailor defect structure configurations and obtain unprecedented ceramic microstructures. The ability to manipulate interface configurations with electric fields in the absence of any sintering additives may have far reaching implications for tuning polarization and band structures in electroceramics while avoiding effects of often unwanted dopants.

Hughes, Lauren A.↗
DOE OSTI2021

Electronic surface reconstruction of TiO 2 nanocrystals revealed by resonant inelastic x-ray scattering

The identification of lattice multiphases in TiO 2 nanocrystals is studied by high resolution transmission electron microscope and electron diffraction patterns. Based on the spectroscopic analysis using soft x-ray absorption and resonant inelastic soft x-ray scattering, it is believed that the oxygen vacancies at the interface exhibit structural distortion of the TiO$^{8-}_6$ cluster around the defect site as for the multiphase lattice. We elucidate that the extra 3d electrons nearby induce the inelastic scattering features with the excitation energy dependence owing to different energy relaxation processes, a characteristic of the electron-phonon coupling or the nature of the electron-hole pair at the intermediate state. The manifold dd excitations driven by the strong interaction between Ti-3d and O-2p electrons are noticeably rich, coexisting on both Ti and O sites. Finally, this sophisticated experiment can advance the perspective of nanocomposite TiO 2 for various interactions of surface Ti 3+ in applications of future devices.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Fundamental Understanding of Ambient and High-Temperature Plasticity Phenomena in Structural Materials in Advanced Reactors

The goal of this research project is to develop the methods and tools necessary to link unit processes analyzed using atomistic simulations involving interaction of vacancies and interstitials with dislocations, as well as dislocation mediation at sessile junctions and interfaces as affected by radiation, with cooperative influence on higher-length scale behavior of polycrystals. These tools and methods are necessary to design and enhance radiation-induced damage-tolerant alloys. The project will achieve this goal by applying atomistic simulations to characterize unit processes of: 1. Dislocation nucleation, absorption, and desorption at interfaces 2. Vacancy production, radiation-induced segregation of substitutional Cr at defect clusters (point defect sinks) in BCC Fe-Cr ferritic/martensitic steels 3. Investigation of interaction of interstitials and vacancies with impurities (V, Nb, Ta, Mo, W, Al, Si, P, S) 4. Time evolution of swelling (cluster growth) phenomena of irradiated materials 5. Energetics and kinetics of dislocation bypass of defects formed by interstitial clustering and formation of prismatic loops, informing statistical models of continuum character with regard to processes of dislocation glide, vacancy agglomeration and swelling, climb and cross slip This project will consider the Fe, Fe-C, and Fe-Cr ferritic/martensitic material system, accounting for magnetism by choosing appropriate interatomic potentials and validating with first principles calculations. For these alloys, the rate of swelling and creep enhancement is considerably lower than that of face-centered cubic (FCC) alloys and of austenitic Fe-Cr-Mo alloys. The team will confirm mechanisms, validate simulations at various time and length scales, and improve the veracity of computational models. The proposed research's feasibility is supported by recent modeling of radiation effects in metals and alloys, interfacial dislocation transfer reactions in nano-twinned copper, and dislocation reactions at general boundaries, along with extensive modeling cooperative effects of dislocation interactions and migration in crystals and polycrystals using continuum models.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

Organic Solar Cells: Degradation Processes and Approaches to Enhance Performance

Intrinsic photodegradation of organic solar cells, theoretically attributed to C-H bond rearrangement/breaking, remains a key commercialization barrier. This work presents, via dark electron paramagnetic resonance (EPR), the first experimental evidence for metastable C dangling bonds (DBs) (g=2.0029±0.0004) formed by blue/UV irradiation of polymer:fullerene blend films in nitrogen. The DB density increased with irradiation and decreased ~4 fold after 2 weeks in the dark. The dark EPR also showed increased densities of other spin-active sites in photodegraded polymer, fullerene, and polymer:fullerene blend films, consistent with broad electronic measurements of fundamental properties, including defect/gap state densities. The EPR enabled identification of defect states, whether in the polymer, fullerene, or at the donor/acceptor (D/A) interface. Importantly, the EPR results indicate that the DBs are at the D/A interface, as they were present only in the blend films. The role of polarons in interface DB formation is also discussed.

14 SOLAR ENERGY↗
DOE OSTI2023

Exploring and Embracing Heterogeneity in Atomically Thin Energy Materials

Atomically thin semiconductors offer extraordinary opportunities for the manipulation of charge carriers, many-body optical excitations, quantum light emitters, and non-charge based quantum numbers. Confinement and reduced dielectric screening in these two-dimensional (2D) materials give rise to large characteristic energies so that many-body and quantum effects are important even at room temperature. Optical excitations in extended homogeneous areas have been investigated intensely, albeit mostly focusing on a limited set of materials, particularly transition metal dichalcogenides. Much less understood are light-matter interactions for other classes of 2D semiconductors, as well as effects that arise in heterogeneous materials, either near naturally occurring defects, impurities, edges and grain boundaries, or as a result of intentional interface formation in heterostructures. Addressing such systems experimentally involves significant challenges: Understanding the atomistic growth mechanisms of 2D semiconductors, so that novel systems with designed properties, specific ‘imperfections’, or controlled interfaces can be realized; and probing of local excitations at scales that match the relevant (micrometer to nanometer) length scales in heterogeneous materials. In this research project, we addressed these challenges by harnessing quantitative in-situ microscopy to study the growth of 2D and layered semiconductors and heterostructures, combined with local spectroscopic measurements of quasiparticles excited at the nanometer scale. An integral part of the research has been the development of novel experimental approaches, both for in-situ microscopy of synthesis and for nanometer-scale spectroscopy. In particular, advanced techniques were developed for cathodoluminescence in scanning transmission electron microscopy (STEM-CL) where a nanometer-focused electron beam is used to locally excite electron-hole pairs, excitons, as well as propagating hybrid light-matter modes such as exciton-polaritons. Experiments were guided and analyzed via computations of structure, chemistry, and excitation spectra. The particular materials focus has been on group IV chalcogenides, a family of less explored 2D/layered semiconductors whose diversity in crystal structure and properties promises access to novel materials architectures and the discovery of phenomena that can support emerging technology needs.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Metal-nanotube composites as radiation resistant materials

The improvement of radiation resistance in nanocomposite materials is investigated by means of classical reactive molecular dynamics simulations. In particular, we study the influence of carbon nanotubes (CNTs) in an Ni matrix on the trapping and possible outgassing of He. When CNTs are defect-free, He atoms diffuse alongside CNT walls and, although there is He accumulation at the metal-CNT interface, no He trespassing of the CNT wall is observed, which is consistent with the lack of permeability of a perfect graphene sheet. However, when vacancies are introduced to mimic radiation-induced defects, He atoms penetrate CNTs, which play the role of nano-chimneys, allowing He atoms to escape the damaged zone and reduce bubble formation in the matrix. Consequently, composites made of CNTs inside metals are likely to display improved radiation resistance, particularly when radiation damage is related to swelling and He-induced embrittlement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗