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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Chemical Synthesis of Magnetically Hard and Strong Rare Earth Metal Based Nanomagnets

We report here a general chemical approach to synthesize strongly ferromagnetic rare-earth metal (REM) based SmCo and SmFeN nanoparticles (NPs) with ultra-large coercivity. The synthesis started with the preparation of hexagonal CoO+Sm 2 O 3 (denoted as SmCo-O) multipods via decomposition of Sm(acac) 3 and Co(acac) 3 in oleylamine. These multipods were further reduced with Ca at 850 °C to form SmCo 5 NPs with sizes tunable from 50 to 200 nm. The 200 nm SmCo 5 NPs were dispersed in ethanol, and magnetically aligned in polyethylene glycol (PEG) matrix, yielding a PEG-SmCo 5 NP composite with the room temperature coercivity (H c ) of 49.2 kOe, the largest H c among all ferromagnetic NPs ever reported, and saturated magnetic moment (M s ) of 88.7 emu g -1 , the highest value reported for SmCo 5 NPs. The method was extended to synthesize other ferromagnetic NPs of Sm 2 Co 17 , and, for the first time, of Sm 2 Fe 17 N 3 NPs with H c over 15 kOe and M s reaching 127.9 emu g -1 . These REM based NPs are important magnetic building blocks for fabrication of high-performance permanent magnets, flexible magnets, and printable magnetic inks for energy and sensing applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Universal suppression of superfluid weight by non-magnetic disorder in $s$-wave superconductors independent of quantum geometry and band dispersion

Motivated by the experimental progress in controlling the properties of the energy bands in superconductors, significant theoretical efforts have been devoted to study the effect of the quantum geometry and the flatness of the dispersion on the superfluid weight. In conventional superconductors, where the energy bands are wide and the Fermi energy is large, the contribution due to the quantum geometry is negligible, but in the opposite limit of flat-band superconductors the superfluid weight originates purely from the quantum geometry of Bloch wave functions. Here, we study how the energy band dispersion and the quantum geometry affect the disorder-induced suppression of the superfluid weight. In particular, we consider non-magnetic disorder and s-wave superconductivity. Surprisingly, we find that the disorder-dependence of the superfluid weight is universal across a variety of models, and independent of the quantum geometry and the flatness of the dispersion. Our results suggest that a flat-band superconductor is as resilient to disorder as a conventional superconductor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1986

Linearly polarized magnetic fluctuations at comet Giacobini-Zinner

The fully electromagnetic linear Vlasov dispersion equation for instabilities in a homogeneous, magnetized plasma is solved. Parameters appropriate to conditions observed during the ICE encounter with comet Giacobini-Zinner are used to study the polarization of electromagnetic instabilities driven by the relative streaming of two ion components. If the ion/ion relative drift is near the Alfven speed, the associated long-wavelength modes may be approximately linearly polarized at relatively small angles of propagation with respect to the magnetic field. The relatively inhomogeneous plasma background of the comet may impose such oblique propagation, so that this result provides an alternate explanation to the observations of linearly polarized waves near the comet.

Gary, S. Peter↗
DOE OSTI2021

Magnon-spinon dichotomy in the Kitaev hyperhoneycomb β-Li 2 IrO 3

The family of edge-sharing tricoordinated iridates and ruthenates has emerged in recent years as a major platform for Kitaev spin-liquid physics, where spins fractionalize into emergent magnetic fluxes and Majorana fermions with Dirac-like dispersions. While such exotic states are usually preempted by long-range magnetic order at low temperatures, signatures of Majorana fermions with long coherent times have been predicted to manifest at intermediate and higher energy scales, similar to the observation of spinons in quasi-one-dimensional spin chains. Here in this paper we present a resonant inelastic x-ray scattering study of the magnetic excitations of the hyperhoneycomb iridate β-Li 2 IrO 3 under a magnetic field with a record-high-resolution spectrometer. At low temperatures, dispersing spin waves can be resolved around the predicted intertwined incommensurate spiral and field-induced zigzag orders, whose excitation energy reaches a maximum of 16 meV. A 2 T magnetic field softens the dispersion around Q = 0. The behavior of the spin waves under magnetic field is consistent with our semiclassical calculations for the ground state and the dynamical spin structure factor, which further predicts that the ensued intertwined uniform states remain robust up to very high fields (100 T). Most saliently, the low-energy magnonlike mode is superimposed by a broad continuum of excitations, centered around 35 meV and extending up to 100 meV. This high-energy continuum survives up to at least 300 K—well above the ordering temperature of 38 K—and gives evidence for pairs of long-lived Majorana fermions of the proximate Kitaev spin liquid.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1993

A wave model interpretation of the evolution of rotational discontinuities

A hybrid numerical code is employed to trace the evolution of rotational discontinuities (RDs). An extensive parameter variation is carried out, with particular emphasis on beta, Ti/Te, theta sub B (the angle between the normal and total magnetic field), and the helicity of the RD. The RD structure is shown to have features in common with the evolution of both strongly modulated nonlinear wave packets and linear dispersive wave propagation in oblique magnetic fields. For small theta sub B, the RD disperses linearly, giving fast and Alfven waves upstream and downstream, respectively, and the familiar S-shaped hodograms. At larger theta sub B, nonlinearity becomes important and strong coupling to a compressional (sonic) component can occur in the main current layer. The results are applied to RDs observed in the solar wind and at the magnetopause.

Vasquez, Bernard J.↗
DOE OSTI2017

Fast Magnetic Reconnection: “Ideal” Tearing and the Hall Effect

One of the main questions in magnetic reconnection is the origin of triggering behavior with on/off properties that, once it is activated, accounts for the fast magnetic energy conversion to kinetic and thermal energies at the heart of explosive events in astrophysical and laboratory plasmas. Over the past decade, progress has been made on the initiation of fast reconnection via the plasmoid instability and what has been called “ideal” tearing, which sets in once current sheets thin to a critical inverse aspect ratio (a/L){sub c}. As shown by Pucci and Velli, at (a/L){sub c}∼S{sup −1/3}, the timescale for the instability to develop becomes of the order of the Alfvén time and independent of the Lundquist number (here defined in terms of current sheet length L). However, given the large values of S in natural plasmas, this transition might occur for thicknesses of the inner resistive singular layer that are comparable to the ion inertial length d {sub i}. When this occurs, Hall currents produce a three-dimensional quadrupole structure of the magnetic field, and the dispersive waves introduced by the Hall effect accelerate the instability. Here we present a linear study showing how the “ideal” tearing mode critical aspect ratio is modified when Hall effects are taken into account, including more general scaling laws of the growth rates in terms of sheet inverse aspect ratio: the critical inverse aspect ratio is amended to a/L≃(di/L){sup 0.29}(1/S){sup 0.19}, at which point the instability growth rate becomes Alfvénic and does not depend on either of the (small) parameters d{sub i}/L,1/S. We discuss the implications of this generalized triggering aspect ratio for recently developed phase diagrams of magnetic reconnection.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1977

Propagation along azimuthally magnetized ferrite-loaded circular waveguides

The paper describes the modal dispersion characteristics of electromagnetic waves traveling along the azimuthally magnetized ferrite-loaded coaxial transmission line and the ferrite-loaded wire. The modal dispersion curves are used to determine the pass and stop bands of normal propagation. Boundary-value problems were solved with Bolle-Heller functions. The dispersion characteristics of transverse electric modes are presented as plots of the normalized propagation constant vs the normalized frequency.

Mueller, R. S.↗
DOE OSTI2024

Machine learning surrogate for charged particle beam dynamics with space charge based on a recurrent neural network with aleatoric uncertainty

In this work, we develop a machine learning (ML) model with aleatoric uncertainty for the low energy beam transport (LEBT) region of the LANSCE linear accelerator in which we model the transport of a space-charge-dominated 750 keV proton beam through a lattice of 22 quadrupole magnets. Our ML model is developed based on data generated by a Kapchinsky–Vladimirsky (KV) envelope model of beam transport. We show that a recurrent neural network can be used as a dynamical surrogate model for fast prediction of the LEBT beam envelope. Furthermore, we endow the model with the prediction of aleatoric uncertainty and compare three different approaches. We demonstrate that the ML-based uncertainty quantification models are well calibrated and produce good estimates of the regions where the model is less certain about its predictions. This ML framework is a necessary step in the development of a real-time virtual diagnostic tool with uncertainty quantification that can be integrated into more complex downstream tasks (e.g., adaptive control or learning flexible control policies via reinforcement learning) for improved efficiency in beam operations. In future work, we plan to expand on this preliminary study by considering more realistic envelope models that include longitudinal momentum spread and dispersive effects in bending magnets, as well as particle tracking codes with 3D space charge (such as and ). Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Atomic dynamics in 𝑀⁢Cr⁢𝑋 2 (𝑀=Ag, Cu; 𝑋 = S, Se) across magnetic and superionic transitions

Here, a systematic study of atomic dynamics and thermal properties of the family of layered chalcogenide compounds 𝑀⁢Cr⁢𝑋 2 (𝑀= Ag, Cu; 𝑋 = S, Se) was performed, including neutron and x-ray scattering, thermal characterization, and first-principles simulations. In all compounds, we observe a breakdown of specific phonon modes across the superionic phase transition, for phonons whose eigenvectors exhibit large contributions of mobile ions. In particular, the nondispersive portions of transverse acoustic (TA) branches at short-wavelengths and the low-energy optical phonons with large contributions from Ag + or Cu + become severely damped in the superionic phase. However, well-defined quasiparticles persist in the superionic state for long-wavelength TA phonons. In the case of AgCrS 2 , the coupling of lattice dynamics with its antiferromagnetic transition was also investigated. The magnetic ordering couples with the monoclinic–rhombohedral structural transition, and the Cr 3+ spin arrangement strongly affects the phonon dispersions. We qualitatively reproduce the magnetic and nuclear components of the INS measurement for antiferromagnetic AgCrS 2 by combining models of spin-waves and spin-polarized first-principles phonon simulations. Quasielastic magnetic fluctuations persist in the paramagnetic phase up to high temperature, but are clearly distinguished from the nuclear component through their momentum dependence. Finally, we report measurements of the thermal properties of the selenide compounds and find good agreement with our DFT simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

High‐Order Nonlinear Frequency Conversion in Transparent Conducting Oxide Thin Films

The study of conductive oxides has gained momentum within the photonics community due to their unique linear and nonlinear optical properties. Despite recent experiments reporting on high harmonic generation from thin films, the optical/electronic behavior of these compounds at the nanoscale is still not fully understood due to the lack of a suitable theoretical model. In the present work, aluminum zinc oxide is excited near its epsilon-near-zero crossing point using incident femtosecond pulses having peak power densities in the 1 TW cm −2 range. A relatively efficient frequency up-conversion including even and odd harmonics up to the seventh order is observed. A hydrodynamic-Maxwell theoretical approach is adopted, capable of simultaneously taking into account linear and nonlinear dispersions, nonlocal effects, surface, magnetic, and bulk nonlinearities in a spectral region that spans over two and a half octaves from the UV to the NIR region. The study enables a deeper understanding of the fundamental material parameters regulating optical nonlinearities, providing important insights to engineer this class of materials for applications in sensing, ultra-fast physics, and spectroscopy.

material modeling↗
DOE OSTI2017

The accurate particle tracer code

The Accurate Particle Tracer (APT) code is designed for systematic large-scale applications of geometric algorithms for particle dynamical simulations. Based on a large variety of advanced geometric algorithms, APT possesses long-term numerical accuracy and stability, which are critical for solving multi-scale and nonlinear problems. To provide a flexible and convenient I/O interface, the libraries of Lua and Hdf5 are used. Following a three-step procedure, users can efficiently extend the libraries of electromagnetic configurations, external non-electromagnetic forces, particle pushers, and initialization approaches by use of the extendible module. APT has been used in simulations of key physical problems, such as runaway electrons in tokamaks and energetic particles in Van Allen belt. As an important realization, the APT-SW version has been successfully distributed on the world’s fastest computer, the Sunway TaihuLight supercomputer, by supporting master–slave architecture of Sunway many-core processors. Here, based on large-scale simulations of a runaway beam under parameters of the ITER tokamak, it is revealed that the magnetic ripple field can disperse the pitch-angle distribution significantly and improve the confinement of energetic runaway beam on the same time.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Geometric electrostatic particle-in-cell algorithm on unstructured meshes

We present a geometric particle-in-cell (PIC) algorithm on unstructured meshes for studying electrostatic perturbations with frequency lower than electron gyrofrequency in magnetized plasmas. In this method, ions are treated as fully kinetic particles and electrons are described by the adiabatic response. The PIC method is derived from a discrete variational principle on unstructured meshes. To preserve the geometric structure of the system, the discrete variational principle requires that the electric field is interpolated using Whitney 1-forms, the charge is deposited using Whitney 0-forms and the electric field is computed by discrete exterior calculus. The algorithm has been applied to study the ion Bernstein wave (IBW) in two-dimensional magnetized plasmas. The simulated dispersion relations of the IBW in a rectangular region agree well with theoretical results. In a two-dimensional circular region with fixed boundary condition, the spectrum and eigenmode structures of the IBW are obtained from simulations. We compare the energy conservation property of the geometric PIC algorithm derived from the discrete variational principle with that of previous PIC methods on unstructured meshes. The comparison shows that the new PIC algorithm significantly improves the energy conservation property.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Influence of Hydrogen Sulfide Exposure on the Transport and Structural Properties of the Metal–Organic Framework ZIF-8

In this paper, the interaction between hydrogen sulfide and ZIF-8 was studied via structural characterizations and guest molecule diffusion measurements. It was found that hydrogen sulfide reacts with the ZIF-8 external particle surface to form a surface barrier that excludes the uptake of larger molecules (ethanol) and slows down the uptake of smaller molecules (carbon dioxide). Nonetheless, bulk transport properties were unaltered, as supported by pulsed field gradient nuclear magnetic resonance studies. Dispersion-corrected density functional theory calculations revealed that H 2 S is consumed by reactions occurring at the ZIF external surface. These reactions result in water and defect formation, both of which were found to be exothermic and independent of both crystallographic facets ({001} and {110}) and surface termination. Finally, we concluded that these surface reactions lead to structural and chemical changes to the ZIF-8 external surface that generate surface barriers to molecular transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Molecular-Level Insights into the NMR Relaxivity of Gadobutrol Using Quantum and Classical Molecular Simulations

MRI is an indispensable diagnostic tool in modern medicine; however, understanding the molecular-level processes governing NMR relaxation of water in the presence of MRI contrast agents remains a challenge, hindering the molecular-guided development of more effective contrast agents. By using quantum-based polarizable force fields, the first-of-its-kind molecular dynamics (MD) simulations of Gadobutrol are reported where the 1 H NMR longitudinal relaxivity r 1 of the aqueous phase is determined without any adjustable parameters. The MD simulations of r 1 dispersion (i.e., frequency dependence) show good agreement with measurements at frequencies of interest in clinical MRI. Importantly, the simulations reveal key insights into the molecular level processes leading to r 1 dispersion by decomposing the NMR dipole–dipole autocorrelation function G(t) into a discrete set of molecular modes, analogous to the eigenmodes of a quantum harmonic oscillator. The molecular modes reveal important aspects of the underlying mechanisms governing r 1 , such as its multiexponential nature and the importance of the second eigenmodal decay. By simply analyzing the MD trajectories on a parameter-free approach, the Gadobutrol simulations show that the outer-shell water contributes ∼50% of the total relaxivity r 1 compared to the inner-shell water, in contrast to simulations of (nonchelated) gadolinium-aqua where the outer shell contributes only ∼15% of r 1 . The deviation between simulations and measurements of r 1 below clinical MRI frequencies is used to determine the low-frequency electron-spin relaxation time for Gadobutrol, in good agreement with independent studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Three-dimensional collective charge excitations in electron-doped copper oxide superconductors

High-temperature copper oxide superconductors consist of stacked CuO 2 planes, with electronic band structures and magnetic excitations that are primarily two-dimensional1,2, but with superconducting coherence that is three-dimensional. This dichotomy highlights the importance of out-of-plane charge dynamics, which has been found to be incoherent in the normal state within the limited range of momenta accessible by optics. Here in this study, we use resonant inelastic X-ray scattering to explore the charge dynamics across all three dimensions of the Brillouin zone. Polarization analysis of recently discovered collective excitations (modes) in electron-doped copper oxides reveals their charge origin, that is, without mixing with magnetic components. The excitations disperse along both the in-plane and out-of-plane directions, revealing its three-dimensional nature. The periodicity of the out-of-plane dispersion corresponds to the distance between neighbouring CuO 2 planes rather than to the crystallographic c-axis lattice constant, suggesting that the interplane Coulomb interaction is responsible for the coherent out-of-plane charge dynamics. The observed properties are hallmarks of the long-sought ‘acoustic plasmon’, which is a branch of distinct charge collective modes predicted for layered systems and argued to play a substantial part in mediating high-temperature superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Latest Updates on JSPEC - An IBS and Electron Cooling Simulation Program

JSPEC (JLab Simulation Package on Electron Cooling) is an open-source C++ program developed at Jefferson Lab, which simulates the evolution of the ion beam under the influence of both IBS and electron cooling effects. In this paper, we will report the latest updates to JSPEC. Firstly, we have added theoretical and numerical models that simulate the effect of the electron beam dispersion on non-magnetized cooling. Secondly, the cooler can now be treated as an element with length, rather than a thin lens. This change will impact the modelling of the ions and the electrons in the cooling rate calculation for both magnetized and non-magnetized cooling. Numeri-cal results will be provided to demonstrate the perfor-mance of the new models.

Zhang, H.↗