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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Two-photon exchange on the neutron and the hyperfine splitting

We calculate the contribution from the two-photon exchange on the neutron to the hyperfine splitting of S energy levels. We update the value of the neutron Zemach radius and estimate total recoil and polarizability corrections. The resulting two-photon exchange in electronic atoms exceeds by an order of magnitude the leading Zemach term and has different sign both in electronic and muonic hydrogen.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Large spin-orbit splitting of deep in-gap defect states of engineered sulfur vacancies in monolayer WS 2

Structural defects in 2D materials offer an effective way to engineer new material functionalities beyond conventional doping in semiconductors. Specifically, deep in-gap defect states of chalcogen vacancies have been associated with intriguing phenomena in monolayer transition metal dichalcogenides (TMDs). Here, we report the direct experimental correlation of the atomic and electronic structure of a sulfur vacancy in monolayer WS 2 by a combination of CO-tip non-contact atomic force microscopy (nc-AFM) and scanning tunneling microscopy (STM). Sulfur vacancies, which are absent in as-grown samples, were deliberately created by annealing in vacuum. Two energetically narrow unoccupied defect states of the vacancy provide a unique fingerprint of this defect. Direct imaging of the defect orbitals by STM and state-of-the-art GW calculations reveal that the large splitting of 252 meV between these defect states is induced by spin-orbit coupling. The controllable incorporation and potential decoration of chalcogen vacancies provide a new route to tailor the optical, catalytic and magnetic properties of TMDs.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Shifting and Splitting of Resonance Lines due to Dynamical Friction in Plasmas

We report a quasilinear plasma transport theory that incorporates Fokker-Planck dynamical friction (drag) and pitch angle scattering is self-consistently derived from first principles for an isolated, marginally unstable mode resonating with an energetic minority species. It is found that drag fundamentally changes the structure of the wave-particle resonance, breaking its symmetry and leading to the shifting and splitting of resonance lines. In contrast, scattering broadens the resonance in a symmetric fashion. Comparison with fully nonlinear simulations shows that the proposed quasilinear system preserves the exact instability saturation amplitude and the corresponding particle redistribution of the fully nonlinear theory. Even in situations in which drag leads to a relatively small resonance shift, it still underpins major changes in the redistribution of resonant particles. This novel influence of drag is equally important in plasmas and gravitational systems. In fusion plasmas, the effects are especially pronounced for fast-ion-driven instabilities in tokamaks with low aspect ratio or negative triangularity, as evidenced by past observations. The same theory directly maps to the resonant dynamics of the rotating galactic bar and massive bodies in its orbit, providing new techniques for analyzing galactic dynamics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Accuracy of DFT computed oxygen-vacancy formation energies and high-throughput search of solar thermochemical water-splitting compounds

The enthalpy change involved in metal oxide reduction is a key quantity in various processes related to energy conversion and storage, and is of particular interest for computational prediction. Often this prediction involves the simulation of a high temperature reduction process with a 0K methodology like density functional theory (DFT), and it is not infrequent for the high temperature and 0K stable crystal structures to differ. This introduces a conundrum with regards to the choice of crystal structure to utilize in the computation, with approaches in the literature varying and experimental validation remaining scarce. In this work we address both the crystal structure conundrum and the experimental validation, and then apply the insights we gain to guide a high-throughput search for new materials for solar thermochemical water-splitting applications. By computing the DFT+U oxygen vacancy formation energy (ΔE vf ) of a selection of ABO 3 compounds and comparing different crystal structures for each composition, we highlight the issues that arise when the structure utilized in the computation is dynamically unstable at 0K, namely the presence of an artificial lowering of ΔE vf , and the lack of convergence of ΔE vf with cell size. We solve these limitations by identifying and employing a suitable surrogate dynamically stable structure. We then validate the predictive power of our calculations against appositely generated experimental measurements of reduction enthalpy for a series of Hubbard U values, finding an accuracy ranging between 0.2-0.6 eV/O. In light of such conclusions, we revise and expand a previous a high-throughput DFT study on ABO 3 perovskite oxides. As a result, we provide a list of candidate STCH materials, highlight trends with redox-active cation and structural distortion, and identify Mn 4+ , Mn 3+ and Co 3+ as the most promising redox-active cations.

08 HYDROGEN↗
DOE OSTI2024

Predicting Thermochemical Equilibria with Interacting Defects: Sr 1 − x Ce x Mn O 3 − δ Alloys for Water Splitting

Solar thermochemical hydrogen is one of the few potential routes towards direct fuel production from renewable energy sources, but the thermodynamic boundary conditions for efficient and economic energy conversion are challenging. Success or failure of a given oxide working material depends on the subtle balance between enthalpy and entropy contributions in the redox processes. Developing a mechanistic understanding of the behavior of materials on the basis of atomistic models and first-principles calculations is an important part of advancing the technology. One challenge is to quantitatively predict thermochemical equilibria at high concentrations when the redox-active defects start to interact with each other, thereby impeding the formation of additional defects. This problem is of more general importance to applications that rely on high levels of off-stoichiometry or doping, including, for example, batteries, thermoelectrics, and ceramic fuel cells. To account for such repulsive defect interactions, we introduce a statistical mechanics approach, defining an expression for the free energy of defect interaction based on limited sampling of defect configurations in density functional theory supercell calculations. The parameterization of this energy contribution as a function of defect concentration and temperature allows on-the-fly simulation of thermochemical equilibria. The approach consistently incorporates finite temperature effects by including the leading contributions to the temperature-dependent free energy for the case at hand, i.e., the ideal gas and configurational enthalpies and entropies. We demonstrate the capability and utility of the approach by simulating the water splitting redox processes for Sr 1 − x Ce x Mn O 3 − δ alloys. Published by the American Physical Society 2024

08 HYDROGEN↗
DOE OSTI2026

Impact of absorption due to zero-field splitting on loss in dielectrics: A case study in sapphire

The coherence times of superconducting qubits are limited by loss mechanisms, whose microscopic origins have remained elusive. We propose a mechanism caused by transitions between zero-field-split states of paramagnetic impurities or defects. We derive the absorption cross section for a magnetic dipole transition and apply it to calculate the bulk loss tangent. For Cr, Fe, and V impurities in sapphire, we find loss tangents at 4.5 GHz in the range of 10 −9 –10 −8 , comparable to the loss measured in experiments. This value suggests that magnetic loss may be a limiting factor in the coherence times of superconducting qubits.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Synthesis and structure of high-purity BaCe 0.25 Mn 0.75 O 3 : an improved material for thermochemical water splitting

Solar thermochemical hydrogen production (STCH) via redox-active metal oxides is an approach for direct solar-driven hydrogen generation typically using a high-temperature redox cycle involving refractory oxides and steam. Typical cycles involve high-temperature reduction of oxides to form oxygen vacancies, followed by lower temperature reaction between oxygen vacancies and steam where the oxide is re-oxidized and the steam is reduced to hydrogen. Only a few materials have demonstrated reversible cycling under the typically harsh STCH conditions (e.g. 1500°C reduction, 900°C re-oxidation) and critical questions remain on the true reversibility of non-stoichiometric multi-cation oxide systems, significantly hampered by the lack of single-phase samples for these material systems. To date, most STCH processes have relied on CeO 2 as a benchmark active material, but more recently, the 12R phase of BaCe 0.25 Mn 0.75 O 3 (BCM) has demonstrated greater hydrogen-generation potential at lower peak temperatures. However, previous reports of 12R-BCM have included large fractions, > 10 wt%, of secondary phases, which complicate analysis of the stability and performance. A comprehensive understanding of the redox mechanism and reversibility of the process in BCM can only be achieved with nearly single-phase samples which, to date, have been difficult to produce. Here two approaches to BCM synthesis are reported: solid state and sol–gel-based routes. It is demonstrated that both routes can be tuned to produce the 12R structure with > 97 wt% yield when annealed ≥1450°C. Herein synchrotron-based diffraction measurements of rhombohedral 12R-BCM enabled characterization of the anisotropy between thermal expansion along the c-axis and within the ab plane. The impact of high-temperature redox cycling on the stability and phase fraction of the 12R-BCM polytype was also investigated. Our results offer two viable routes for synthesis of high-purity 12R-BCM critically needed for evaluating the efficacy of BCM as a STCH material and validate its ability to split water at lower temperatures over extended numbers of redox cycles.

08 HYDROGEN↗
DOE OSTI2025

A Grid-Forming Split-Phase Three-Leg Inverter with Unbalanced Loading and Active Power Decoupling

This paper presents a split-phase three-leg inverter that regulates 180-degree phase-shifted AC voltages to support residential house loads under unbalanced loading conditions and decouples double line frequency power pulsation by utilizing the third half-bridge switching leg. The active power decoupling function is added without extra active switching components. The control feasibility and effectiveness are verified through MATLAB Simulink simulation and controller hardware-in-the-loop test.

Kim, Namwon [ORNL] (ORCID:0000000200438489)↗
DOE OSTI2024

Metric Learning to Accelerate Convergence of Operator Splitting Methods

Recent developments in machine learning have led to promising advances in accelerating the solution of constrained optimization problems. Increasing demand for real-time decision-making capabilities in applications such as artificial intelligence and optimal control has led to a variety of proposed strategies for learning to produce fast solutions to optimization problems. For example, recent works have shown that it is possible to accelerate the convergence of optimization algorithms by learning to select their parameters, such as gradient descent stepsizes. This work proposes a new approach, in which the underlying metric spaces of proximal operator splitting algorithms are learned to maximize convergence rate. While prior works in optimization theory have derived optimal metrics in simple cases, no such result exists for many practical problem forms including general Quadratic Programming (QP). This paper shows how differentiable optimization can enable the end-to-end learning of proximal metrics, enhancing the convergence of proximal algorithms for QP problems beyond what is possible based on known theory. Additionally, the results illustrate a strong connection between the learned proximal metrics and active constraints at the optima, leading to an interpretation in which the predicted proximal metrics can be viewed as a form of active set prediction.

King, Ethan [BATTELLE (PACIFIC NW LAB)]↗
DOE OSTI2019

Comparative operando XPS studies of quasi-Fermi level splitting and open-circuit voltage in CZTSe/CdS and CIGS/CdS junctions and device structures

This contribution describes operando x-ray photoelectron spectroscopy (opXPS) studies of Cu(In,Ga)Se 2 (CIGS) and Cu 2 ZnSnSe 4 (CZTSe) absorber layers and device structures. X-ray-excited valence-band and core-level spectra were acquired on bare absorber surfaces and after CdS and ZnO:Al depositions in standard absorber/CdS/ZnO/ZnO:Al device stacks. OpXPS data sets were acquired at various x-ray fluxes, with and without white-light illumination. From these measurements, quasi-Fermi level splitting (ΔE F ) values in the absorber/CdS junctions were measured directly as a function of excitation conditions. For both CIGS and CZTSe, results show that ..delta..EF proportional to the full open-circuit voltage (V OC ) of the completed devices is present after the deposition of the CdS layer - i.e., E F = qV OC - demonstrating that the so-called V OC deficit in CZTSe solar cells is also present at this stage of processing. The authors find that photoexcitation due to x-rays or stray visible light during XPS or similar measurements can produce measurable photovoltages in materials, absorber/CdS junctions, and finished devices. In situ current density versus voltage measurements on a typical CIGS device reveal that x-ray-induced photoexcitation associated with typical XPS measurement conditions is equivalent to ~3 x 10 -3 suns, which in this study produced V OC = 440 mV. These findings demonstrate that accounting for photoexcitation conditions during XPS or similar measurements can improve band-offset determinations and produce more reliable values for the junction built-in voltage. The implications of the study findings on the CZTSe V OC deficit and device performance are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Carrier Lifetime in Semiconductors with Band-Gap Widths Close to the Spin-Orbit Splitting Energies

Expressions for the Auger- and radiative-recombination rates are derived in terms of Kane’s model for materials with a band-gap width close to the spin-orbit splitting energy, which is the case for InAs, InAsSb solid solutions, etc. Our results are compared with simplified expressions for recombination rates, frequently used in publications. It is shown that the nonparabolicity of the electronic structure should be taken into account in calculations of the recombination rates. As an example, the temperature dependences of the charge-carrier lifetimes governed by radiative and non-radiative processes are calculated for InAsSb solid solutions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Observation of the Rabi Splitting of Oxygen Atomic Levels in Filament Plasma Formed by a Femtosecond Ti:Sa Laser Pulse

Dynamics of the emission spectrum of a highly focused femtosecond laser pulse under filamentation in air have been investigated. A peak at 735 nm and a drop in the laser-beam intensity at the fundamental wavelength are observed in the spectrum of a laser pulse passed through the filamentation zone. It is shown that the peak is likely due to the Rabi splitting of the O I levels and breaking of the LS coupling for the 3p{sup 5}P level in a strong laser field.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Enabling Efficient Water Splitting with Advanced Materials Designed for High pH Membrane Interface

This research focuses on durable, high-performance materials and interfaces for advanced water splitting, enabling a clear pathway for achieving <$2/KgH2 (on scale) via anion exchange membrane (AEM)-based electrolysis. We aim to advance this goal via an improved fundamental understanding of both hydrogen and oxygen evolution reactions (HER/OER) leading to platinum group metal (PGM)-free catalyst materials. Here, we use NiFeCo and NiMo as OER and HER catalysts, respectively, in a full alkaline electrolysis cell. A thermally stable, multi-cation AEM is used to operate the cell at elevated temperatures thereby lowering the operating potential by increasing the kinetics of the respective catalytic reactions. The transition metal catalysts, paired with this novel AEM, have been used to achieve an operating potential of 1.79 V at 1 A/cm2. This potential is 300 mV lower than similar electrolysis cells equipped with PGM-based catalysts. We have also demonstrated the efficacy of the less caustic potassium carbonate solution as a replacement for potassium hydroxide as an electrolyte. By using a carbonate-based electrolyte, the hydroxide ion required for the anodic reaction is continuously replenished by re-establishing an equilibrium with water. This consideration, coupled with the reduced alkalinity of the carbonate solution, yields an electrolysis cell capable of sustained operation with minimal increase in operating potential.

Kendrick, Ian↗
DOE OSTI2021

GANISP (GAN-assisted Importance SPlitting)

Genealogical importance splitting marches towards a rare event by iteratively selecting and replicating realizations that are headed towards a rare event. The replication step is made difficult when applied to deterministic systems as the initial conditions of the offspring realizations need to be adjusted. Typically, a random perturbation is applied to the offspring. For some cases, this cloning technique may not be adequate and prevent variance reduction in the probability estimate. A GAN-based replication process is proposed to address this limitation. The perturbations applied to the clones are physically consistent instead of being randomly chosen. The proposed method allows reducing the variance in the probability estimation.

Hassanaly, Malik↗
DOE OSTI2023

Hard x-ray – optical four-wave mixing using a split-and-delay line

New, hard x-ray free electron lasers (FEL) produce intense femtosecond-to-attosecond pulses at angstrom wavelengths, giving access to the fundamental spatial and temporal scales of matter. These revolutionary light sources open the door to applying the suite of nonlinear, optical spectroscopy methods at hard x-ray photon energies. Nonlinear spectroscopy with hard x-rays can allow for measuring the coherence properties of short wavelength excitations with atomic specificity and for understanding how high energy excitations couple to other degrees of freedom in atomic, molecular or condensed-phase systems. As a step in this direction, here we present hard x-ray, optical four-wave mixing (4WM) measurements done at 9.8 keV at the split-and-delay line at the x-ray correlation spectroscopy (XCS) hutch of the Linac Coherent Light Source (LCLS). In this work, we create an x-ray transient grating (TG) from a pair of crossing x-ray beams and diffract optical laser pulses at 400 nm from the TG. The key technical advance here is being able to independently vary the delays of the x-ray pulses. Measurements were made in 3 different solid samples: bismuth germinate (BGO), zinc oxide (ZnO) and yttrium aluminum garnet (YAG). The resulting phase-matched, 4WM signal is measured in two different ways: by varying the x-ray, x-ray pulse delay which can reveal both material and light source coherence properties and also by varying the optical laser delay with respect to the x-ray TG to study how the x-ray excitation couples to the optical properties. Although no coherent 4WM signal was seen in these measurements, the absence of this signal gives important information on experimental requirements for detecting this in future work. Also, our laser-delay scans, although not a new measurement, were applied to different materials than in past work and reveal new examples x-ray induced lattice dynamics in solids. This work represents a key step towards extending nonlinear optics and time-resolved spectroscopy into the hard x-ray regime.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Single-shot observation of nonlinear pulse splitting in a Kerr medium

We report single-shot, time-resolved observation of self-steepening and temporal splitting of near-infrared, 50 fs, micro-joule pulses propagating nonlinearly in flint (SF11) glass. A coherent, smooth-profiled, 60-nm-bandwidth probe pulse that propagated obliquely to the main pulse through the Kerr medium recorded a time sequence of longitudinal projections of the main pulse’s induced refractive index profile in the form of a phase-shift “streak,” in which frequency–domain interferometry recovered with ∼10 fs temporal resolution. A three-dimensional simulation based on a unidirectional pulse propagation equation reproduced observed pulse profiles.

Chang, Yen-Yu↗
DOE OSTI2021

Measuring QCD Splittings with Invertible Networks

QCD splittings are among the most fundamental theory concepts at the LHC. We show how they can be studied systematically with the help of invertible neural networks. These networks work with sub-jet information to extract fundamental parameters from jet samples. Our approach expands the LEP measurements of QCD Casimirs to a systematic test of QCD properties based on low-level jet observables. Starting with an toy example we study the effect of the full shower, hadronization, and detector effects in detail.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Particle Flow Solarthermal Redox Process to Split Water

The aim of this project is to develop novel solarthermal water splitting (STWS) materials and a STWS reactor capable of producing hydrogen gas in an economic (<2/gge H 2 ) and efficient manner (>26% solar to hydrogen efficiency) at commercial scales (>50,000 kg of H 2 /day). To meet these targets, new materials must be developed with high intrinsic STWS efficiencies and then fabricated into a robust, long-lived “reactor ready” form. Additionally, scalable novel reactors are necessary to efficiently deliver the solar heat to the reacting materials while minimizing parasitic efficiency losses such as unnecessary heating and cooling, electrical work and heat losses from the reactor (such as radiation, or conduction). In this project we will: 1) develop new materials capable of meeting the targets outlined above; 2) develop particle formulation capable of producing attrition resistant, long lived, “reactor ready” particles; 3) evaluate and refine the individual reactor components of our Particle Flow Solarthermal Reactor design; 4) develop an overall system model to be used for reactor design improvement and economic analysis; and 5) produce at least three liters of H 2 on-sun in an eight hour day using our developed materials and reactor design principles. Overall, we will move our STWS process from Technology Readiness Level (TRL) 2 to TRL3.

08 HYDROGEN↗