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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

In Situ Diffraction and Ex Situ Transmission X‐Ray Microscopy Studies of Solid‐State Upcycling for NMC Cathodes

Upcycling of recycled LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC622) cathodes offers an economical route to produce cathode materials with increased energy density (i.e., LiNi 0.8 Mn 0.1 Co 0.1 O 2 , NMC811) that meet the performance needs of present-day electric vehicles. In this work, solid-state upcycling of NMC622 via calcination with Ni(OH) 2 and LiOH was monitored using in situ synchrotron powder X-ray diffraction measurements. Sequential Rietveld refinements indicate that the calcination proceeds by initially converting Ni(OH) 2 to a rocksalt NiO phase followed by lithiation of NiO to form LiNiO 2 (LNO), with both NMC and LNO phases present in nearly equal proportions at the calcination endpoint. Variable-energy transmission X-ray microscopy tomograms of upcycled samples reveal that the NMC and LNO domains are intermixed at sub-micron length scales. Depth-dependent analysis of multi-elemental fitting maps matches the expected NMC811 composition at the secondary particle level and indicates that transition metal diffusion is not limited by the secondary particle size.

cathode upcycling↗
DOE OSTI2022

Particle–hole asymmetric superconducting coherence peaks in overdoped cuprates

As doping increases in cuprate superconductors, the superconducting transition temperature increases to a maximum at the so-called optimal doping, and then decreases in the overdoped regime. In the past few decades, research has primarily focused on the underdoped and optimally doped regions of the phase diagram. Here, phenomena such as the pseudogap and strange metal non-superconducting states make it difficult to determine the superconducting pairing mechanism. More recently, experiments have shown unconventional behaviour in strongly overdoped cuprates, in both the normal and superconducting states. However, a real-space investigation of the unconventional superconductivity in the absence of the pseudogap is lacking, and the superconductor-to-metal phase transition in the overdoped regime remains controversial. Here we use scanning tunnelling microscopy to investigate the atomic-scale electronic structure of overdoped Bi 2 Sr 2 Ca n–1 Cu n O 2n + 4 + δ cuprates. We show that, at low energies, the spectroscopic maps are well described by dispersive d-wave quasiparticle interference patterns. However, as the bias increases to the superconducting coherence peak energy, a periodic and non-dispersive pattern emerges. The position of the coherence peaks exhibits particle–hole asymmetry that modulates with the same period. Finally, we propose that this behaviour is due to quasiparticle interference caused by pair-breaking scattering between flat antinodal Bogoliubov bands.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Canted standing spin-wave modes of permalloy thin films observed by ferromagnetic resonance

Non-collinear spin structures in materials that combine perpendicular and in-plane magnetic anisotropies are of great technological interest for microwave and spin wave-assisted magnetization switching. [Co/Pt] multilayers are well-known perpendicular anisotropy materials that have the potential to pin the magnetization of a soft magnetic layer, such as permalloy (Py), that has in-plane anisotropy, thereby forming a magnetic exchange spring. Here we report on multilayered [Co/Pt]/Pt/Py films, where an additional ultrathin Pt spacer has been included to control the coupling between the sub-units with in-plane and perpendicular magnetic anisotropy. Vector network analyser (VNA)-ferromagnetic resonance (FMR) measurements were made to obtain a complete picture of the resonant conditions, while the dynamical response of the sub-units was probed by synchrotron-based element- and phase selective x-ray detected FMR (XFMR). For all samples, only slight pinning of the dynamic magnetization of the Py by the [Co/Pt] was noted, and the FMR results were dominated by the 50 nm thick Py layer. Out-of-plane VNA-FMR maps reveal the presence of additional modes, e.g. a perpendicular standing spin-wave (PSSW) state. However, as the magnetic field is reduced below the saturation field, the PSSW state morphs continuously through a series of canted standing spin-wave (CSSW) states into a horizontal standing spin-wave (HSSW) state. The PSSW, CSSW and HSSW states are well described using a multilayer model of the Py film. The observation of CSSW modes is of particular relevance to microwave assisted magnetic recording, where microwave excitation stimulates precession of a soft layer canted out of plane by a pulsed magnetic field.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Instantons in chiral magnets

In this work, we exhaustively construct instanton solutions and elucidate their properties in one-dimensional antiferromagnetic chiral magnets based on the $\textit{O}(3)$ nonlinear sigma model description of spin chains with the Dzyaloshinskii-Moriya (DM) interaction. By introducing an easy-axis potential and a staggered magnetic field, we obtain a phase diagram consisting of ground-state phases with two points (or one point) in the easy-axis dominant cases, a helical modulation at a fixed latitude of the sphere, and a tricritical point allowing helical modulations at an arbitrary latitude. We find that instantons (or skyrmions in two-dimensional Euclidean space) appear as composite solitons in different fashions in these phases: temporal domain walls or wall-antiwall pairs (bions) in the easy-axis dominant cases, dislocations (or phase slips called merons) with fractional instanton numbers in the helical state, and isolated instantons and calorons living on the top of the helical modulation at the tricritical point. We also show that the models with DM interaction and an easy-plane potential can be mapped into those without them, providing a useful tool to investigate the model with the DM interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Postselection-Free Entanglement Dynamics via Spacetime Duality

The dynamics of entanglement in 'hybrid' non-unitary circuits (for example, involving both unitary gates and quantum measurements) has recently become an object of intense study. A major hurdle toward experimentally realizing this physics is the need to apply postselection on random measurement outcomes in order to repeatedly prepare a given output state, resulting in an exponential overhead. We propose a method to sidestep this issue in a wide class of non-unitary circuits by taking advantage of spacetime duality. This method maps the purification dynamics of a mixed state under non-unitary evolution onto a particular correlation function in an associated unitary circuit. This translates to an operational protocol which could be straightforwardly implemented on a digital quantum simulator. We discuss the signatures of different entanglement phases, and demonstrate examples via numerical simulations. With minor modifications, the proposed protocol allows measurement of the purity of arbitrary subsystems, which could shed light on the properties of the quantum error correcting code formed by the mixed phase in this class of hybrid dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Exact Landau Level Description of Geometry and Interaction in a Flatband

Flatbands appear in many condensed matter systems, including the two-dimensional electron gas in a high magnetic field, correlated materials, and moiré heterostructures. They are characterized by intrinsic geometric properties such as the Berry curvature and Fubini-Study metric. The influence of the band geometry on electron-electron interaction is difficult to understand analytically because the geometry is in general nonuniform in momentum space. In this work, we study the topological flatband of Chern number C = 1 with a momentum-dependent but positive definite Berry curvature that fluctuates in sync with Fubini-Study metric. We derive an exact correspondence between such ideal flatbands and Landau levels and show that the band geometry fluctuation gives rise to a new type of interaction in the corresponding Landau levels that depends on the center of mass of two particles. We characterize such interactions by generalizing the usual Haldane pseudopotentials. This mapping gives exact zero-energy ground states for short-ranged repulsive generalized pseudopotentials in flatbands, in analogy to fractional quantum Hall systems. Driving the center-of-mass interactions beyond the repulsive regime leads to a dramatic reconstruction of the ground states towards gapless phases. The generalized pseudopotential could be a useful basis for future numerical studies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

No ordinary proteins: Adsorption and molecular orientation of monoclonal antibodies

The interaction of monoclonal antibodies (mAbs) with air/water interfaces plays a crucial role in their overall stability in solution. We aim to understand this behavior using pendant bubble measurements to track the dynamic tension reduction and x-ray reflectivity to obtain the electron density profiles (EDPs) at the surface. Native immunoglobulin G mAb is a rigid molecule with a flat, “Y” shape, and simulated EDPs are obtained by rotating a homology construct at the surface. Comparing simulations with experimental EDPs, we obtain surface orientation probability maps showing mAbs transition from flat-on Y-shape configurations to side-on or end-on configurations with increasing concentration. The modeling also shows the presence of β sheets at the surface. Overall, the experiments and the homology modeling elucidate the orientational phase space during different stages of adsorption of mAbs at the air/water interface. These finding will help define new strategies for the manufacture and storage of antibody-based therapeutics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

4D-STEM Mapping of Nanocrystal Reaction Dynamics and Heterogeneity in a Graphene Liquid Cell

Chemical reaction kinetics at the nanoscale are intertwined with heterogeneity in structure and composition. However, mapping such heterogeneity in a liquid environment is extremely challenging. Here, in this work, we integrate graphene liquid cell (GLC) transmission electron microscopy and four-dimensional scanning transmission electron microscopy to image the etching dynamics of gold nanorods in the reaction media. Critical to our experiment is the small liquid thickness in a GLC that allows the collection of high-quality electron diffraction patterns at low dose conditions. Machine learning-based data-mining of the diffraction patterns maps the three-dimensional nanocrystal orientation, groups spatial domains of various species in the GLC, and identifies newly generated nanocrystallites during reaction, offering a comprehensive understanding on the reaction mechanism inside a nanoenvironment. This work opens opportunities in probing the interplay of structural properties such as phase and strain with solution-phase reaction dynamics, which is important for applications in catalysis, energy storage, and self-assembly.

four-dimensional scanning transmission electron mi↗
DOE OSTI2023

Role of kinetic energy on Nb 3 Sn thin films by low-temperature co-sputtering

Nb 3 Sn is a promising thin film material for superconducting radio frequency (SRF) applications. Although surface resistivity, critical temperature, and critical field are advantageous in comparison to pure Nb, currently the performance of Nb 3 Sn is lacking behind due to its complex defect structure and phase inhomogeneities. In this work, the influence of the kinetic energy of the deposited particles on the defect structure in Nb 3 Sn thin films synthesized at low temperatures is investigated. A combination of extended x-ray absorption fine structure analysis, x-ray absorption spectroscopy mapping, and transmission electron microscopy reveals an improved local order and elemental homogeneity of the Nb 3 Sn films induced by higher kinetic energies of the elemental species during deposition. Even more, these process conditions lead to suppressed local inhomogeneities at grain boundaries, which can be one of the causes of critically reduced superconducting properties of low temperature sputter-coated Nb 3 Sn thin films. Finally, we show that the magnetic field-induced reduction of critical currents across weak-links formed at grain boundaries can be eliminated by the suggested materials’ synthesis.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Towards modelling AR Sco: calibration – reproducing high-energy pulsar emission and testing convergence to Aristotelian electrodynamics

In recent years, kinetic simulations have been crucial to further our understanding of pulsar electrodynamics. Yet, due to the large-scale separation between the gyro-period and the stellar rotation period, resolving the particle gyration has been computationally unfeasible for realistic pulsar parameters. The main aim of this work is comparing our gyro-phase-resolved model with a gyro-centric pulsar model, where our model solves the general equations of motion with included radiation reaction using a higher order numerical solver with adaptive time-steps. Specifically, we aim to (i) reproduce a pulsar’s high-energy emission maps, namely one with 10 per cent of the surface B-field strength of Vela, and the spectra produced by an independent gyro-centric pulsar emission model; and (ii) test convergence of these results to the radiation-reaction limit of Aristotelian electrodynamics. (iii) Additionally, we identify the effect that a large $E_{\parallel }$-field has on the trajectories and radiation calculations. We find that we can reproduce the curvature radiation emission maps and spectra well, using 10 per cent field strengths of the Vela pulsar and injecting our particles at a higher altitude in the magnetosphere. Using sufficiently large $E_{\parallel }$-fields, our numeric results converge to the analytic radiation-reaction limit trajectories. Additionally, we illustrate the importance of accounting for the $\mathbf {E}\times \mathbf {B}$-drift in the particle trajectories and radiation calculations, validating the Harding and collaborators’ model approach. Lastly, we found that our model deals very well with the high-radiation-reaction and high-field regimes present in pulsars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Solving reaction dynamics with quantum computing algorithms

The description of quantum many-body dynamics is extremely challenging on classical computers, as it can involve many degrees of freedom. However, the time evolution of quantum states is a natural application for quantum computers that are designed to efficiently perform unitary transformations. Here, in this paper, we study quantum algorithms for response functions, relevant for describing different reactions governed by linear response. We focus on nuclear-physics applications and consider a qubit-efficient mapping on the lattice, which can efficiently represent the large volumes required for realistic scattering simulations. For the case of a contact interaction, we develop an algorithm for time evolution based on the Trotter approximation that scales logarithmically with the lattice size and is combined with quantum phase estimation. We eventually focus on the nuclear two-body system and a typical response function relevant for electron scattering as an example. We also investigate ground-state preparation and examine the total circuit depth required for a realistic calculation and the hardware noise level required to interpret the signal.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

The Impact of Sintering Atmosphere and Temperature on the Phase Evolution of High Surface Area LSCF Prepared by In Situ Carbon Templating

The thermochemical stability of lanthanum strontium cobalt ferrite (LSCF) processed between 1000 °C–1200 °C via the in situ carbon templating method was studied. This method generates high surface area ceramics at traditional solid oxide fuel cell (SOFC) sintering temperatures by generating a carbon template in situ and subsequently removing the template by oxidation at 700 °C. Argon processed samples produced an amorphous carbon template, whereas nitrogen tended to form graphitic carbon. Prior to the oxidation step, nitrogen samples comprised larger La 2 O 3 crystallites (22–40 nm) compared to argon (9–17 nm). Upon oxidation, argon samples resulted in a pure LSCF phase with surface areas in the 21–29 m 2 ·g −1 range, whereas nitrogen samples contained significant impurities. This demonstrates that the size of La 2 O 3 crystallites formed during inert processing limited the ability to produce a pure LSCF phase. Symmetrical cells comprising nano-LSCF electrodes generated by the templating method were compared to cells sintered directly in air. Impedance results suggest that nano-LSCF cells and cells processed in air were dominated by interfacial charge transfer resistance and gas diffusion, respectively. The results map out conditions for preparing and integrating high surface area, nanostructured LSCF into SOFC electrodes at traditional sintering temperatures. Strategies for improving the interfacial resistance of nano-LSCF electrodes are discussed.

Muhoza, Sixbert P. (ORCID:0000000299864241)↗
DOE OSTI2024

Dark Energy Survey Year 3 results: Simulation-based cosmological inference with wavelet harmonics, scattering transforms, and moments of weak lensing mass maps. Validation on simulations

Beyond-two-point statistics contain additional information on cosmological as well as astrophysical and observational (systematics) parameters. In this methodology paper we provide an end-to-end simulationbased analysis of a set of Gaussian and non-Gaussian weak lensing statistics using detailed mock catalogs of the Dark Energy Survey (DES). Here, we implement: 1) second and third moments; 2) wavelet phase harmonics (WPH); 3) the scattering transform (ST). Our analysis is fully based on simulations, it spans a space of seven $νw$CDM cosmological parameters, and it forward models the most relevant sources of systematics of the data (masks, noise variations, clustering of the sources, intrinsic alignments, and shear and redshift calibration). We implement a neural network compression of the summary statistics, and we estimate the parameter posteriors using a likelihood-free-inference approach. We validate the pipeline extensively, and we find that WPH exhibits the strongest performance when combined with second moments, followed by ST, and then by third moments. The combination of all the different statistics further enhances constraints with respect to second moments, up to 25 percent, 15 percent, and 90 percent for S 8 , Ω m , and the figure-of-merit FoM S8;Ωm , respectively. We further find that non-Gaussian statistics improve constraints on w and on the amplitude of intrinsic alignment with respect to second moments constraints. The methodological advances presented here are suitable for application to Stage IV surveys from Euclid, Rubin-LSST, and Roman with additional validation on mock catalogs for each survey. In a companion paper we present an application to DES Year 3 data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Epitaxial growth, magnetoresistance, and electronic band structure of GdSb magnetic semimetal films

Motivated by observations of extreme magnetoresistance (XMR) in bulk crystals of rare-earth monopnictide (RE-V) compounds and emerging applications in novel spintronic and plasmonic devices based on thin-film semimetals, we have investigated the electronic band structure and transport behavior of epitaxial GdSb thin films grown on III-V semiconductor surfaces. The Gd 3 + ion in GdSb has a high spin S=7/2 and no orbital angular momentum, serving as a model system for studying the effects of antiferromagnetic order and strong exchange coupling on the resulting Fermi surface and magnetotransport properties of RE-Vs. Here, we present a surface and structural characterization study mapping the optimal synthesis window of thin epitaxial GdSb films grown on III-V lattice-matched buffer layers via molecular-beam epitaxy. To determine the factors limiting XMR in RE-V thin films and provide a benchmark for band-structure predictions of topological phases of RE-Vs, the electronic band structure of GdSb thin films is studied, comparing carrier densities extracted from magnetotransport, angle-resolved photoemission spectroscopy (ARPES), and density-functional theory (DFT) calculations. ARPES shows a hole-carrier rich, topologically trivial, semimetallic band structure close to complete electron-hole compensation, with quantum confinement effects in the thin films observed through the presence of quantum-well states. DFT-predicted Fermi wave vectors are in excellent agreement with values obtained from quantum oscillations observed in magnetic field-dependent resistivity measurements. An electron-rich Hall coefficient is measured despite the higher hole-carrier density, attributed to the higher electron Hall mobility. The carrier mobilities are limited by surface and interface scattering, resulting in lower magnetoresistance than that measured for bulk crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Using Raman scattering to study reacting gas flow over a catalyst

l present a series of computational methods for analyzing and correcting Raman scattering from a reacting gas flow. My work focused on the laser diagnostic measurements of formaldehyde production over a silver catalyst, specifically the Raman spectroscopy component. This technique offers a non-intrusive, in situ way to measure the coupling between the gas phase and surface activity of a catalytic reaction at relevant industrial conditions. This report outlines the steps followed for correcting the non-idealities in the data due to both the detection optics and scattering mechanics. By implementing such refinement steps, l can generate an accurate 2D spatial map of the temperature profile, number densities for major species, and relative consumption of reactants throughout the reactor cell.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Mapping out the thermodynamic stability of a QCD equation of state with a critical point using active learning

The Beam Energy Scan Theory (BEST) collaboration's equation of state (EoS) incorporates a three-dimensional Ising model critical point into the quantum chromodynamics (QCD) equation of state from lattice simulations. Furthermore, it contains four free parameters related to the size and location of the critical region in the QCD phase diagram. Certain combinations of the free parameters lead to acausal or unstable realizations of the EoS that should not be considered. In this work, we use an active learning framework to rule out pathological EoS efficiently. We find that checking stability and causality for a small portion of the parameters' range is sufficient to construct algorithms that perform with > 96 % accuracy across the entire parameter space. Though in this work we focus on a specific case, our approach can be generalized to any EoS containing a parameter space-class correspondence.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

A Noncentrosymmetric Polymorph of LuRuGe

In this work, we report a new polymorph of LuRuGe, obtained in indium flux. This phase exhibits the noncentrosymmetric ZrNiAl-type structure with the space group $Ρ\bar 62m$ as determined by single-crystal X-ray diffraction. This polymorph can convert into another centrosymmetric polymorph (TiNiSi-type structure, space group Pnma ) at high temperatures. In this work, we performed electrical transport, magnetization, and specific heat measurements on this new phase. It shows metallic behavior with a Hall sign change from negative at 2 K to positive at 125 K. LuRuGe exhibits Pauli paramagnetism as the ground state with no local magnetic moments from either the Ru or Lu site. The Debye temperature Θ = 348 K and electronic coefficient γ e = 3.6 mJ K –2 mol –1 are extracted from the low-temperature specific heat data in LuRuGe. We also carried out first-principles density functional theory calculations to map out the electronic band structure and density of states. There are several electronic bands crossing the Fermi level, supporting a multiband scenario consistent with the Hall sign change. The density of states around the Fermi level is mainly from Ru 4d and Ge 4p electrons, indicating a strong hybridization between those atomic orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Dose Rate Analysis of the WCS Consolidated Interim Storage Facility

This report describes a confirmatory calculation for a proposed consolidated interim storage facility (CISF) to support the US Nuclear Regulatory Commission’s review of the license application submitted by the Interim Storage Partners. The scope of this report is limited to an assessment of the annual dose from direct radiation associated with Phase 1 of the Waste Control Specialists (WCS) CISF and the determination of the minimum controlled area boundary based on the 10 CFR 72.104 limit of 25 mrem annual dose to the whole body. The confirmatory dose rate calculations used the source term and shielding calculation capabilities of the SCALE 6.2.3 computer code system. The calculation method employed in the confirmatory calculations uses a detailed Monte Carlo radiation transport simulation from source to dose rate. This method differs from the two-step method used in the safety analysis report (SAR), which requires determination of the photon and neutron energy and angular distributions on the cask external surface and then the use of this surface source in a new radiation transport calculation to determine dose rate as a function of distance from the storage facility. A simulation was made using the complete site geometry (all casks present) but with only one cask containing source, and a total of 467 independent calculations were performed to obtain the dose rate maps produced by each storage cask. Basic input data and assumptions used in the SAR (e.g., cask design parameters and design basis assembly characteristics) were used in this confirmatory calculation for consistency with the SAR. Local atmospheric conditions for skyshine calculations were simulated using US standard atmosphere data, which describe average air temperature, pressure, and density as a function of altitude. The determined minimum required distances from the WCS Phase 1 CISF to a contour defined by the 25 mrem annual dose limit were approximately 623 m (0.387 miles) in the N-NE direction, 594 m (0.369 miles) in the SSW direction, and 533 m (0.331 miles) in the E-SE direction and the W-NW direction. The annual dose results of the confirmatory calculation are in relatively good agreement with the annual dose values presented in the WCS SAR. The annual dose produced by the Phase 1 CISF at the nearest site boundary, 0.75 miles away from the CISF, was estimated by this study to be approximately 6.02E-02 ± 2.0E-04 mrem, which is significantly smaller than the 25 mrem annual dose limit provided in 10 CFR 72.104. The SAR annual dose rate value for the nearest site boundary was 7.52E-2 mrem, which included 7.73E-03 mrem due to postulated leakage of the FO-, FC-, and FF-canisters. A comparison with the dose rate values reported in the SAR for 16 detector locations, D1 through D16, on the protected area boundary is also included in this report. This comparison shows that the SAR determined higher annual dose values for detectors D1 through D14 by 12% to 45% and lower annual dose values for detectors D15 and D16 by 18% and 8%, respectively, as compared with this ORNL confirmatory calculation. Sensitivity studies have been performed to support a comprehensive review of the application. In these studies, the effects on dose rate of the modeled air volume, density, and humidity were analyzed. The sensitivity calculations showed that the air volume used in the Monte Carlo simulations was adequate and that a larger air volume would not further increase the dose rate due to skyshine contributions. The sensitivity analysis showed that simulation of local atmospheric conditions is important for the accuracy of dose rate estimates at large distances from the facility. Air humidity was demonstrated to have negligible effects on dose rate values for the simulated local atmospheric conditions.

61 RADIATION PROTECTION AND DOSIMETRY↗