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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Charge self-consistent density functional theory plus ghost rotationally invariant slave-boson theory for correlated materials

We present a charge self-consistent density functional theory combined with the ghost rotationally invariant slave-boson (DFT+gRISB) formalism for studying correlated materials. Here, this method is applied to SrVO 3 and NiO, representing prototypical correlated metals and charge-transfer insulators. For SrVO 3 , we demonstrate that DFT+gRISB yields an accurate equilibrium volume and effective mass close to experimentally observed values. Regarding NiO, DFT+gRISB enables the simultaneous description of charge-transfer and Mott-Hubbard bands, significantly enhancing the accuracy of the original DFT+RISB approach. Furthermore, the calculated equilibrium volume and spectral function reasonably agree with experimental observations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

A representation-independent electronic charge density database for crystalline materials

In addition to being the core quantity in density functional theory, the charge density can be used in many tertiary analyses in materials sciences from bonding to assigning charge to specific atoms. The charge density is data-rich since it contains information about all the electrons in the system. With increasing utilization of machine-learning tools in materials sciences, a data-rich object like the charge density can be utilized in a wide range of applications. The database presented here provides a modern and user-friendly interface for a large and continuously updated collection of charge densities as part of the Materials Project. In addition to the charge density data, we provide the theory and code for changing the representation of the charge density which should enable more advanced machine-learning studies for the broader community.

36 MATERIALS SCIENCE↗
NASA NTRS1981

Determining the electron energy distribution near the plasma potential in the earth's ionosphere

A determination of the plasma potential using an electrostatic analyzer is described in which the potential difference between the instrument slit system and surrounding plasma is minimized. Data obtained from rocket-borne instrumentation demonstrate the viability of this technique for electron fluxes between thermal energies (about 0.5 V) and suprathermal energies (many volts).

Sharp, W. E.↗
NASA NTRS1985

Kinetic cyclotron and synchrotron maser instabilities - Radio emission processes by direct amplification of radiation

This article reviews the theory of the kinetic (cyclotron and synchroton) mase instabilities. The subject has been extensively developed in recent years by many authors, who have been incited by the research of the auroral kilometric radiation and other applications. The maser mechanism is appealing because it is simple and efficient, and can lead to direct amplification of radiation. Two types of electron distribution functions have been investigated so far. These are the loss-cone and hollow-beam disributions which may exist pervasively in many regions within and beyond the solar system. It is likely that the maser instabilities can have many potentially important applications to numerous radio emission processes observed in astrophysical research.

Wu, C. S.↗
NASA NTRS2004

T-shaped emitter metal heterojunction bipolar transistors for submillimeter wave applications

We report on the development of submillimeter wave transistors at JPL. The goal of the effort is to produce advance-reliable high frequency and high power amplifiers, voltage controlled oscillators, active multipliers, and high-speed mixed-signal circuits for space borne applications. The technology in development to achieve this is based on the Indium Phosphide (InP) Heterojunction Bipolar Transistor (HBT). The HBT is well suited for high speed, high power and uniform (across wafer) performance, due to the ability to tailor the material structure that electrons traverse through by well-controlled epitaxial growth methods. InP with its compatible lattice matched alloys such as indium gallium arsenide (InGaAs) and indium aluminium arsenide (InAlAs) provides for high electron velocities and high voltage breakdown capabilities. The epitaxial methods for this material system are fairly mature, however the implementation of high performance and reliable transistors are still under development by many laboratories. Our most recently fabricated, second generation mesa HBTs at JPL have extrapolated current gain cutoff frequency (FJ of 142GHz and power gain cutoff frequency (Fm,) of approximately 160GHz. This represents a 13% and 33% improvement of Ft and F, respectively, compared to the first generation mesa HBTs [l]. Analysis based on the University of California, Santa Barbara (UCSB) device model, RF device characteristics can be significantly improved by reducing base contact resistance and base metal contact width. We will describe our effort towards increasing transistor performance and yield.

transistor↗
NASA NTRS2009

Parts and Components Reliability Assessment: A Cost Effective Approach

System reliability assessment is a methodology which incorporates reliability analyses performed at parts and components level such as Reliability Prediction, Failure Modes and Effects Analysis (FMEA) and Fault Tree Analysis (FTA) to assess risks, perform design tradeoffs, and therefore, to ensure effective productivity and/or mission success. The system reliability is used to optimize the product design to accommodate today?s mandated budget, manpower, and schedule constraints. Stand ard based reliability assessment is an effective approach consisting of reliability predictions together with other reliability analyses for electronic, electrical, and electro-mechanical (EEE) complex parts and components of large systems based on failure rate estimates published by the United States (U.S.) military or commercial standards and handbooks. Many of these standards are globally accepted and recognized. The reliability assessment is especially useful during the initial stages when the system design is still in the development and hard failure data is not yet available or manufacturers are not contractually obliged by their customers to publish the reliability estimates/predictions for their parts and components. This paper presents a methodology to assess system reliability using parts and components reliability estimates to ensure effective productivity and/or mission success in an efficient manner, low cost, and tight schedule.

Lee, Lydia↗
NASA NTRS2006

Modern Space Craft - Antique Specifications

Spacecraft now and of the future are being controlled by EMC requirements of the past. Little has been done by the launch vehicle/spacecraft manufacturers to abandon MIL-STD-461C which was released in 1986 because most of the electronics equipment being used aboard current launch vehicles is approved by similarity and heritage to MIL-STD-46 1 C and its predecessors. Twenty years later these electronic equipment items are still not tested to today's MIL-STD-461E requirements because there is a risk that the items will fail to meet the requirements and thus the cost will increase if it becomes necessary to redesign the equipment. That cost is insignificant compared with the cost of losing an entire mission! In the 20 years that have elapsed since MIL-STD-461C was released, the EMC environment has undergone major changes. High speed digital devices have been created that have fundamental clock and bus frequencies that span the entire LV/SC frequency range from the Flight Termination Systems through C and S-Band telemetry. Personnel involved in ground operations routinely carry and use hand held transceivers and cellular telephones close by sensitive electronics equipment. There are now many more orbiting receivers and emitters, plus range assets have increased dramatically since 2001. It's way past time to bring requirements up-to-date!

Brewer, Ron↗
DOE OSTI2020

Electronic correlations and flattened band in magnetic Weyl semimetal candidate Co 3 Sn 2 S 2

The interplay between electronic correlations and topological protection may offer a rich avenue for discovering emergent quantum phenomena in condensed matter. However, electronic correlations have so far been little investigated in Weyl semimetals (WSMs) by experiments. Here, we report a combined optical spectroscopy and theoretical calculation study on the strength and effect of electronic correlations in a magnet Co 3 Sn 2 S 2 . The electronic kinetic energy estimated from our optical data is about half of that obtained from single-particle ab initio calculations in the ferromagnetic ground state, which indicates intermediate-strength electronic correlations in this system. Furthermore, comparing the energy and side-slope ratios between the interband-transition peaks at high energies in the experimental and single-particle-calculation-derived optical conductivity spectra with the bandwidth-renormalization factors obtained by many-body calculations enables us to estimate the Coulomb-interaction strength (U ~ 4 eV) in Co 3 Sn 2 S 2 . Besides, a sharp experimental optical conductivity peak at low energy, which is absent in the single-particle-calculation-derived spectrum but is consistent with the optical conductivity peaks obtained by many-body calculations with U ~ 4 eV, indicates that an electronic band connecting the two Weyl cones is flattened by electronic correlations and emerges near the Fermi energy in Co 3 Sn 2 S 2 . Our work paves the way for exploring flat-band-generated quantum phenomena in WSMs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Accelerating and stabilizing the convergence of vibrational self-consistent field calculations via the direct inversion of the iterative subspace (vDIIS) algorithm

The vibrational self-consistent field (VSCF) method yields anharmonic states and spectra for molecular vibrations, and it serves as the starting point for more sophisticated correlated-vibration methods. Convergence of the iterative, non-linear optimization in VSCF calculations can be erratic or altogether unsuccessful, particularly for chemical systems involving low-frequency motions. In this work, a vibrational formulation of the Direct Inversion of the Iterative Subspace method of Pulay is presented and investigated. This formulation accounts for distinct attributes of the vibrational and electronic cases, including the expansion of each single-mode vibrational wavefunction in its own basis set. The resulting Direct Inversion of the Iterative Subspace method is shown to substantially accelerate VSCF convergence in all convergent cases as well as rectify many cases where Roothaan-based methods fail. Performance across systems ranging from small, rigid molecules to weakly bound molecular clusters is investigated in this analysis.

Chemistry↗
DOE OSTI2024

Grand challenges of wind energy science – meeting the needs and services of the power system

The share of wind power in power systems is increasing dramatically, and this is happening in parallel with increased penetration of solar photovoltaics, storage, other inverter-based technologies, and electrification of other sectors. Recognising the fundamental objective of power systems, maintaining supply–demand balance reliably at the lowest cost, and integrating all these technologies are significant research challenges that are driving radical changes to planning and operations of power systems globally. In this changing environment, wind power can maximise its long-term value to the power system by balancing the needs it imposes on the power system with its contribution to addressing these needs with services. A needs and services paradigm is adopted here to highlight these research challenges, which should also be guided by a balanced approach, concentrating on its advantages over competitors. The research challenges within the wind technology itself are many and varied, with control and coordination internally being a focal point in parallel with a strong recommendation for a holistic approach targeted at where wind has an advantage over its competitors and in coordination with research into other technologies such as storage, power electronics, and power systems.

17 WIND ENERGY↗
DOE OSTI2024

Excitonic Mott insulator in a Bose-Fermi-Hubbard system of moiré WS 2 /WSe 2 heterobilayer

Understanding the Hubbard model is crucial for investigating various quantum many-body states and its fermionic and bosonic versions have been largely realized separately. Recently, transition metal dichalcogenides heterobilayers have emerged as a promising platform for simulating the rich physics of the Hubbard model. In this work, we explore the interplay between fermionic and bosonic populations, using a WS 2 /WSe 2 heterobilayer device that hosts this hybrid particle density. We independently tune the fermionic and bosonic populations by electronic doping and optical injection of electron-hole pairs, respectively. This enables us to form strongly interacting excitons that are manifested in a large energy gap in the photoluminescence spectrum. The incompressibility of excitons is further corroborated by observing a suppression of exciton diffusion with increasing pump intensity, as opposed to the expected behavior of a weakly interacting gas of bosons, suggesting the formation of a bosonic Mott insulator. We explain our observations using a two-band model including phase space filling. Our system provides a controllable approach to the exploration of quantum many-body effects in the generalized Bose-Fermi-Hubbard model.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Unveiling X-ray absorption signatures of boron nitride via first-principles simulation and machine learning

Boron nitride (BN) allotropes hold great promise in many advanced applications ranging from optical and photonic devices to energy storage and battery systems to tribological components. The diverse functionalities of this material stem from BN’s highly tunable structural and electronic properties, which are governed by the versatile boron–nitrogen bonding configurations. Exploring the structural landscape of BN can unveil novel structures possessing unique properties suited for specific applications, therefore accelerating the design of next-generation advanced functional materials. In this work, we leverage boron K-edge X-ray absorption spectroscopy (XAS) as an effective probe for local structural features and chemical environments. A total of 210 BN crystal structures are generated via analogies to the extensive array of carbon allotropes, and XAS is simulated for each unique local motif within the resulting collection of structures. A mapping between structural features and spectral signatures was established by synergizing first-principle simulations with data-driven based post-analysis approaches. Specifically, we developed a neural network model that can satisfactorily predict spectra line shapes from local structural descriptors. Toward automatic spectroscopic interpretation of any new BN structures, supervised machine learning models, trained on this structure–spectrum dataset, can accurately infer local coordination environments from simulated XAS, highlighting the strength of this unique approach of combining high-fidelity first-principles simulation and machine-learning to accelerate target design of novel BN materials via rational understanding of local structure-spectrum correlations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Kondo interaction in FeTe and its potential role in the magnetic order

Finding d-electron heavy fermion states has been an important topic as the diversity in d-electron materials can lead to many exotic Kondo effect-related phenomena or new states of matter such as correlation-driven topological Kondo insulator. Yet, obtaining direct spectroscopic evidence for a d-electron heavy fermion system has been elusive to date. Here, we report the observation of Kondo lattice behavior in an antiferromagnetic metal, FeTe, via angle-resolved photoemission spectroscopy, scanning tunneling spectroscopy and transport property measurements. The Kondo lattice behavior is represented by the emergence of a sharp quasiparticle and Fano-type tunneling spectra at low temperatures. The transport property measurements confirm the low-temperature Fermi liquid behavior and reveal successive coherent-incoherent crossover upon increasing temperature. We interpret the Kondo lattice behavior as a result of hybridization between localized Fe 3d xy and itinerant Te 5p z orbitals. Our observations strongly suggest unusual cooperation between Kondo lattice behavior and long-range magnetic order.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Reducing experimental uncertainty in the calculation of cavity swelling in a transmission electron microscope through crystallographically aided void volume tracking

Accurate measurement of cavity swelling in a transmission electron microscope is essential to define material performance under irradiation, and the conventionally applied spherical assumption for the calculation of cavity volumes in irradiated materials can result in errors ranging between a 25% underestimation and 72% overestimation of volume purely based on the assumption of shape. This assumption is undeniably expedient for calculation but does not sufficiently account for the 3D nature of polyhedral cavities and their shape projection in the transmission electron microscope, and therefore presents too large of an associated uncertainty in swelling determination for faceted cavities. This uncertainty has been defined for many common cavity shapes in FCC and BCC crystal systems, and has been tabulated across the cubic fundamental region. A revised methodology for crystallographically aided void volume tracking, or CAVV-T, is presented and demonstrated on a specimen of neutron irradiated Ni. In-depth discussion on the application of this technique is provided along with resources to allow for conversion between the spherical assumption and this revised method. This work seeks to increase experimental confidence in the characterization and quantification of critical aspects of irradiation damage in materials by applying a crystallographically-resolved approach for cavity swelling calculation.

Haag IV, James V. [Pacific Northwest National Labo↗
DOE OSTI2022

Metallic and complex hydride-based electrochemical storage of energy

Abstract The development of efficient storage systems is one of the keys to the success of the energy transition. There are many ways to store energy, but among them, electrochemical storage is particularly valuable because it can store electrons produced by renewable energies with a very good efficiency. However, the solutions currently available on the market remain unsuitable in terms of storage capacity, recharging kinetics, durability, and cost. Technological breakthroughs are therefore expected to meet the growing need for energy storage. Within the framework of the Hydrogen Technology Collaboration Program—H 2 TCP Task-40, IEA’s expert researchers have developed innovative materials based on hydrides (metallic or complex) offering new solutions in the field of solid electrolytes and anodes for alkaline and ionic batteries. This review presents the state of the art of research in this field, from the most fundamental aspects to the applications in battery prototypes.

Cuevas, Fermin (ORCID:0000000290555880)↗
DOE OSTI2021

Design of an RF-Dipole Crabbing Cavity System for the Electron-Ion Collider

The Electron-Ion Collider requires several crabbing systems to facilitate head-on collisions between electron and proton beams in increasing the luminosity at the interaction point. One of the critical rf systems is the 197 MHz crabbing system that will be used in crabbing the proton beam. Many factors such as the low operating frequency, large transverse voltage requirement, tight longitudinal and transverse impedance thresholds, and limited beam line space makes the crabbing cavity design challenging. The rf-dipole cavity design is considered as one of the crabbing cavity options for the 197 MHz crabbing system. The cavity is designed including the HOM couplers, FPC and other ancillaries. This paper presents the detailed electromagnetic design, mechanical analysis, and conceptual cryomodule design of the crabbing system.

De Silva, S. U.↗
DOE OSTI2024

A Solar Fuels Nexus: Molecules and Materials for Light-Driven Catalysis

The American Chemical Society (ACS) selects two groups of graduate students each year to plan and host a one-day symposium at each national meeting (both fall and spring).This year our Graduate Student Symposium Planning Committee (GSSPC), composed of seven students from four universities, proposal entitled “A Solar Fuels Nexus: Molecules and Materials for Light-Driven Catalysis” was selected for the “Crossroads in Chemistry” ACS Meeting that will take place March 23-26, 2023 in Indianapolis, IN. All members of our GSSPC are affiliated with the DOE Fuels from Sunlight Energy Innovation Hub, with two from the Liquid Sunlight Alliance (LiSA) and five from the Center for Hybrid Approaches in Solar Energy to Liquid Fuels (CHASE). Here we request funds to support this symposium. This symposium will highlight research progress and perspectives in the solar fuels generation field and seeks to advance the four priority research objectives (PROs) established by the Department of Energy’s Office of Basic Energy Sciences (DOE-BES) Roundtable Report that are also central to many research goals within LiSA and CHASE. The symposium will consist of research presentations from 10 invited senior researcher speakers on topics such as molecular catalyst design, computational modeling of electron transfer systems, microenvironmental effects on CO2 reduction and H2O oxidation catalysis, and intelligent design of semiconductor interfaces with ample time for discussions. These research topics fit very well with the Solar Photochemistry supported research areas of “light-driven electron and energy transfer in condensed phase and interfacial molecular systems,” “electrocatalysis and photocatalysis of solar fuels reactions,” and “semiconductor photoelectrochemistry.” More broadly, this symposium seeks to advance the DOE-BES’s mission to: “support fundamental research to understand, predict, and ultimately control matter and energy at the level of electrons, atoms, and molecules” by providing a diverse atmosphere where such research will be disseminated, discussed, and debated. There will be a strong focus on Diversity, Equity, and Inclusivity (DEI) in our symposium. Of our 10 speakers, 7 will be from underrepresented demographics in STEM, including 5 who identify as women. Furthermore, we have representatives from academia accompanied by one national lab scientist and one officer from the Office of Fossil Energy and Carbon Management at the DOE. All speakers will be holding a short DEI moment ahead of their talks. In order to support the career development of attending early career scientists, we will also be hosting a luncheon specifically for graduate students and postdocs to provide them opportunities to network with the distinguished speakers and other attendees. DOE funds for this symposium will be used to support the attendance and participation of 15 graduate students from US institutions by defraying travel and registration costs. These funds will promote engagement and conversation between early career scientists in the solar fuels field, while disseminating solar fuels research funded by and relevant to the DOE.

30 DIRECT ENERGY CONVERSION↗
NASA NTRS2001

Characterization of Rhenium Oxides Using ESCA

High melting point and inherent ductility (toughness) over a wide range of temperature has made Rhenium an engineering material of choice for several thrust chambers in propulsion systems. Although the material remains tough at high temperatures, it still can readily transform to several oxides. As many as eight different oxides have been reported in literature. When characterized using ESCA (Electron Spectroscopy for Chemical Analyses) these oxides show large shifts in the Re 4f line positions. While this unique property could be used as a tool for oxide characterization, literature indicates that only a few of these oxides have been characterized. Current work focuses on characterizing oxides of Rhenium using ESCA. Spectral line Re 4f have been measured for various oxides and the results have been compared with the Re 4f line positions of real-time oxidation products from space hardware.

Panda, Binayak↗