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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Building Neutron Scattering Infrastructure in Louisiana for Advanced Materials (Final Report)

The main objective of the Louisiana Consortium for Neutron Scattering (LaCNS) is to build a major neutron scattering infrastructure capable of treating both soft and hard materials. The goal is to create a sustainable effort having the quality, breadth, and depth necessary to produce competitive proposals including collaborative and center type proposals. Our scientific aim is to understand the role of coupling in emergent complex materials and its impact on the structure/property relationship and to explore how to tune the key couplings to guide the design of materials with the desired properties. This naturally includes building a base of users of the Spallation Neutron Source (SNS) and the High Flux Isotope Reactor (HFIR) in Louisiana; to train highly talented graduate and post-doctoral students in synthesis, neutron scattering, and simulation and modeling techniques, thereby helping to produce the next generation of scientist who use neutron scattering techniques as a crucial part of their research. The goal of our hard matter program is to understand the interplay between spin, charge, orbital, and lattice degrees of freedom in carefully selected complex materials. We have made considerable progress on number of complex systems including the oxide Sr3(Ru1-xMnx)2O7 where short-range magnetic ordering with anisotropic spin texture is initiated at the metal-insulator transition that clearly indicates a strong spin-charge coupling. Another critical area is in quantum materials. For example, in the topological semimetal BaMnSb2, we found a 3D canted antiferromagnetic Weyl semimetal with a 2D electronic structure and a nontrivial Berry phase. In addition, in the hexagonal chiral Mn1/3NbS2 system, we found soliton/soliton and soliton/antisoliton domain walls where the application of small fields or small currents can be used to control nanoscopic magnetic domains where the control of domain walls is crucially important for information storage. In addition, chemical transformation investigations were performed on the VISION instrument at Spallation Neutron Source (SNS). The soft matter effort was focused on understanding the role of non-covalent interactions on the structure and dynamics of fluid-based soft matter. One key focus was on sequence-defined (SD) amphiphilic peptoid polymers that allow encoding of molecular interactions and thereby systematic investigations of how charge directs the solution self-assembly of amphiphilic polymers in water. Another important area was on the dynamics of lipids self-assembled into membranes for exploring the permeability and mechanical using both neutron spin echo (NSE) spectroscopy and quasielastic neutron scattering (QENS) to distinguished between viscoelasticity and permeability at the molecular scale. Overall, the LaCNS project was quite successful, generating 145 publications and 245 presentations. Our graduate and post-doctoral students were well trained resulting in positions in national laboratories (Oak Ridge National Laboratory (ORNL), Argonne National Laboratory and Los Alamos National Laboratory), major research universities, and industry. We also developed a uniaxial pressure cell along with ORNL for SNS. A critical goal of this project was to establish a foundation for competing nationally in federally funded research programs. To this end, we were quite successful in generating over twenty-two federally and non-federally funded grants including awards from NSF, DOE, and DOD, and two early career awards. Equally important, we were able to secure a key major piece of instrumentation via a large ARO grant for a state-of-the-art electron microscope.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Thermal conductivity and theory of inelastic scattering of phonons by collective fluctuations

We study the intrinsic scattering of phonons by a general quantum degree of freedom, i.e., a fluctuating “field” Q, which may have completely general correlations, restricted only by unitarity and translational invariance. From the induced scattering rates, generalizing the model studied in a companion paper [Mangeolle et al., Phys. Rev. X 12, 041031 (2022)], we obtain the consequences on the thermal conductivity tensor of the phonons. We confirm that, even within our generalized model, the off-diagonal scattering rates involve a minimum of three- to four-point correlation functions of the Q fields, and we discuss the “semiclassical” versus “quantum” nature of all contributions. We obtain general and explicit forms for these correlations which isolate the contributions to the Hall conductivity, and we provide a general discussion of the implications of symmetry and equilibrium; this elaborates on, and extends, the results of Mangeolle et al. [Phys. Rev. X 12, 041031 (2022)]. We also extend the discussion and evaluation of these two- (diagonal scattering) and four-point correlation functions, and hence the thermal transport, for the illustrative example of an ordered two-dimensional antiferromagnet, where the Q field is a composite of magnon operators arising from spin-lattice coupling, and confirm numerically that the results, while satisfying all the necessary symmetry restrictions, lead to nonvanishing scattering and Hall effects. In particular, we investigate, both analytically and numerically, the dependence of such intrinsic scattering on a crucial parameter—the magnon to phonon velocity ratio v. We in particular confirm that within some range of v of order 1 the skew-scattering mechanism leads to comparable thermal Hall conductivity for thermal currents within and normal to the plane of the antiferromagnetism, and we discover that the temperature scaling of the longitudinal conductivity displays a threshold effect and a nonuniversal, continuous variation of the scaling exponent with v.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Novel experimental probes of QCD in SIDIS and e + e - annihilation (Final Technical Report)

The research addressed with this award seeks to advance our understanding of the structure and dynamics underlying the properties of visible matter. In our current understanding the nucleons (protons and neutrons) are not fundamental but are comprised of quarks and gluons, which are collectively called partons. A static quark picture fails to explain the properties of the nucleons, such as their mass and intrinsic spin, which are thought to emerge dynamically from the quark-gluon interactions via the strong force. In this work, novel observables employing correlations of particles produced in the scattering of high energy electrons off protons at the CLAS12 experiment at Jefferson Lab were analyzed to probe quark-gluon interactions. The ultimate goal of this line of inquiry is to be able to describe the properties of protons and neutrons from first principles, similar to how studying the hydrogen atom has led to the formulation of the theory of Quantum Electrodynamics. Because quarks cannot be observed directly but only as part of more complex composite particles, a smaller, complimentary part of this work was the analysis of particle production in electron-positron annihilation at the Belle II experiment to understand the production of particles from initial quarks. This takes advantage of the fact that in e + e - annihilation the initial quark dynamics is known, unlike in the scattering of nucleons. Several new applications using Machine Learning algorithms for event tagging and reconstruction to support this program were developed as part of this award. In addition, we had a significant role in the development of the physics program for the future Electron-Ion Collider, which is a new collider to be build in the US within the next decade.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Giant nonreciprocity of current-voltage characteristics of noncentrosymmetric superconductor–normal metal–superconductor junctions

Here we develop a theory of nonreciprocal current-voltage (I-U) characteristics in noncentrosymmetric superconductor-normal metal-superconductor junctions. We show that at small voltages the nonreciprocal features of the I-U characteristics can be expressed entirely in terms of the dependence of the nonreciprocal part of the quasiparticle density of states in the normal metal part of the junction on the order parameter phase difference chi across the junction. The amplitude of the nonreciprocity in this regime is proportional to the inelastic quasiparticle relaxation time $\tau_{in}$, and can be much larger than that in normal materials, where it is proportional to the elastic relaxation time $\tau_{el}$. At low bias the I-U characteristics possess additional symmetry not present in normal conductors; they remain invariant under simultaneous reversal of current, voltage, and the magnetic field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Reversible writing/deleting of magnetic skyrmions through hydrogen adsorption/desorption

Abstract Magnetic skyrmions are topologically nontrivial spin textures with envisioned applications in energy-efficient magnetic information storage. Toggling the presence of magnetic skyrmions via writing/deleting processes is essential for spintronics applications, which usually require the application of a magnetic field, a gate voltage or an electric current. Here we demonstrate the reversible field-free writing/deleting of skyrmions at room temperature, via hydrogen chemisorption/desorption on the surface of Ni and Co films. Supported by Monte-Carlo simulations, the skyrmion creation/annihilation is attributed to the hydrogen-induced magnetic anisotropy change on ferromagnetic surfaces. We also demonstrate the role of hydrogen and oxygen on magnetic anisotropy and skyrmion deletion on other magnetic surfaces. Our results open up new possibilities for designing skyrmionic and magneto-ionic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

An unsupervised machine learning based approach to identify efficient spin-orbit torque materials

Materials with large spin–orbit torque (SOT) hold considerable significance for many spintronic applications because of their potential for energy-efficient magnetization switching. Unfortunately, most of the existing materials exhibit an SOT efficiency factor that is much less than unity, requiring a large current for magnetization switching. The search for new materials that can exhibit an SOT efficiency much greater than unity is a topic of active research, and only a few such materials have been identified using conventional approaches. In this paper, we present a machine learning-based approach using a word embedding model that can identify new results by deciphering non-trivial correlations among various items in a specialized scientific text corpus. We show that such a model can be used to identify materials likely to exhibit high SOT and rank them according to their expected SOT strengths. The model captured the essential spintronics knowledge embedded in scientific abstracts within various materials science, physics, and engineering journals and identified 97 new materials to exhibit high SOT. Among them, 16 candidate materials are expected to exhibit an SOT efficiency greater than unity, and one of them has recently been confirmed with experiments with quantitative agreement with the model prediction.

Sayed, Shehrin↗
DOE OSTI2023

Atomistic modeling of a superconductor–transition metal dichalcogenide–superconductor Josephson junction

Using an atomistic tight-binding model, we investigate the characteristics of a Josephson junction formed by monolayers of MoS 2 sandwiched between Pb superconducting electrodes. We derive and apply Green's function–based formulation to compute the Josephson current as well as the local density of states in the junction. Our analysis of diagonal and off-diagonal components of the local density of states reveals the presence of triplet superconducting correlations in the MoS 2 monolayers and spin-polarized subgap (Andreev bound) states. Our formulation can be extended to other systems where atomistic details and large scales are needed to obtain accurate modeling of Josephson junction physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Hadron Polarimetry for the Electron-Ion Collider

The Electron-Ion Collider (EIC) will be the first collider to use both polarized electron beams and polarized proton and light ion beams. It will therefore offer unique opportunities to study the structure of nucleons and to answer fundamental questions in QCD. The uncertainties on the polarization measurement translate directly into the uncertainties of final physics observables. Hence, a precise measurement of the hadron beam polarization and a good control of systematic uncertainties are critical for the success of the spin program at the EIC. Contrary to the case of electron beam polarimetry, which uses physical processes derived from first principles that allow a high precision extraction of the electron beam polarization, for hadron beams no such process is available. The currently best used methods rely on the process of elastic scattering in the Coulomb-Nuclear Interference (CNI) region, for which there are only effective models available. The experience from RHIC, the only existing polarized proton collider, will be detailed and the challenges of the measurements at the EIC will be addressed. In particular, measurements of the present RHIC polarimeters and simulations of the future EIC polarimeters will be presented.

Nunes, Ana Sofia↗
DOE OSTI2023

Visualization of bulk and edge photocurrent flow in anisotropic Weyl semimetals

Materials that rectify light into current in their bulk are desired for optoelectronic applications. In Weyl semimetals that break inversion symmetry, bulk photocurrents may arise due to nonlinear optical processes that are enhanced near the Weyl nodes. However, the photoresponse of these materials is commonly studied by scanning photocurrent microscopy, which convolves the effects of photocurrent generation and collection. Here we directly image the photocurrent flow inside the type-II Weyl semimetals WTe 2 and TaIrTe 4 using high-sensitivity quantum magnetometry with nitrogen-vacancy centre spins. We elucidate a mechanism for bulk photocurrent generation, which we call the anisotropic photothermoelectric effect, where unequal thermopowers along different crystal axes drive intricate circulations of photocurrent around the photoexcitation. Using overlapping scanning photocurrent microscopy and magnetic imaging at the interior and edges of the sample, we visualize how the anisotropic photothermoelectric effect stimulates the long-range photocurrent collected in our WTe 2 and TaIrTe 4 devices through the Shockley–Ramo mechanism. Furthermore, our results highlight a widely relevant source of current flow and will inspire photodetectors that utilize bulk materials with thermoelectric anisotropy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Optically Enhanced Solid-State 1 H NMR Spectroscopy

Low sensitivity is the primary limitation to extending nuclear magnetic resonance (NMR) techniques to more advanced chemical and structural studies. Photochemically induced dynamic nuclear polarization (photo-CIDNP) is an NMR hyperpolarization technique where light is used to excite a suitable donor–acceptor system, creating a spin-correlated radical pair whose evolution drives nuclear hyperpolarization. Systems that exhibit photo-CIDNP in solids are not common, and this effect has, up to now, only been observed for 13 C and 15 N nuclei. However, the low gyromagnetic ratio and natural abundance of these nuclei trap the local hyperpolarization in the vicinity of the chromophore and limit the utility for bulk hyperpolarization. Here, we report the first example of optically enhanced solid-state 1 H NMR spectroscopy in the high-field regime. This is achieved via photo-CIDNP of a donor–chromophore–acceptor molecule in a frozen solution at 0.3 T and 85 K, where spontaneous spin diffusion among the abundant strongly coupled 1 H nuclei relays polarization through the whole sample, yielding a 16-fold bulk 1 H signal enhancement under continuous laser irradiation at 450 nm. These findings enable a new strategy for hyperpolarized NMR beyond the current limits of conventional microwave-driven DNP.

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

Creating Majorana modes from segmented Fermi surface

Majorana bound states provide a fertile ground for both investigation of fundamental phenomena as well as for applications in quantum computation. However, despite enormous experimental and theoretical efforts, the currently available Majorana platforms suffer from a multitude of issues that prevent full realization of their potential. Therefore, improved Majorana systems are still highly sought after. Here we present a platform for creating Majorana bound states from 2D gapless superconducting state in spin-helical systems under the in-plane magnetic or Zeeman field. Topological 1D channels are formed by quantum confinement of quasiparticles via Andreev reflection from the surrounding fully gapped superconducting region. Our proposal can be realized using narrow strips of magnetic insulators on top of proximitized 3D topological insulators. This setup has key advantages that include: small required fields, no necessity of fine-tuning of chemical potential, removal of the low-energy detrimental states, and large attainable topological gap.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics

Recently, coherent structural dynamics in the excited state of an iron photosensitizer was observed through oscillations in the intensity of Kα x-ray emission spectroscopy (XES). Understanding the origin of the unexpected sensitivity of core-to-core transitions to structural dynamics is important for further development of femtosecond time-resolved XES methods and, we believe, generally necessary for interpretation of XES signals from highly non-equilibrium structures that are ubiquitous in photophysics and photochemistry. Here, we use multiconfigurational wavefunction calculations combined with atomic theory to analyze the emission process in detail. The sensitivity of core-to-core transitions to structural dynamics is due to a shift of the minimum energy metal–ligand bond distance between 1s and 2p core-hole states. A key effect is the additional contraction of the non-bonding 3s and 3p orbitals in 1s core-hole states, which decreases electron– electron repulsion and increases overlap in the metal–ligand bonds. The effect is believed to be general and especially pronounced for systems with strong bonds. The important role of 3s and 3p orbitals is consistent with the analysis of radial charge and spin densities and can be connected to the negative chemical shift observed for many transition metal complexes. The XES sensitivity to structural dynamics can be optimized by tuning the emission energy spectrometer, with oscillations up to ±4% of the maximum intensity for the current system. The theoretical predictions can be used to design experiments that separate electronic and nuclear degrees of freedom in ultrafast excited state dynamics.

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

Non-Gaussian Generalized Two-Mode Squeezing: Applications to Two-Ensemble Spin Squeezing and Beyond

Bosonic two-mode squeezed states are paradigmatic entangled Gaussian states that have wide utility in quantum information and metrology. Here, in this study, we show that the basic structure of these states can be generalized to arbitrary bipartite quantum systems in a manner that allows simultaneous, Heisenberg-limited estimation of two independent parameters for finite-dimensional systems. Further, we show that these general states can always be stabilized by a relatively simple Markovian dissipative process. In the specific case where the two subsystems are ensembles of two-level atoms or spins, our generalized states define a notion of two-mode spin squeezing that is valid beyond the Gaussian limit and that enables true multiparameter estimation. We discuss how generalized Ramsey measurements allow one to reach the two-parameter quantum Cramér-Rao bound, and how the dissipative preparation scheme is compatible with current experiments.

Mamaev, Mikhail [Univ. of Chicago, IL (United Stat↗
DOE OSTI2024

Quantum octets in high mobility pentagonal two-dimensional PdSe 2

Two-dimensional (2D) materials have drawn immense interests in scientific and technological communities, owing to their extraordinary properties and their tunability by gating, proximity, strain and external fields. For electronic applications, an ideal 2D material would have high mobility, air stability, sizable band gap, and be compatible with large scale synthesis. Here we demonstrate air stable field effect transistors using atomically thin few-layer PdSe 2 sheets that are sandwiched between hexagonal BN (hBN), with large saturation current > 350 μA/μm, and high field effect mobilities of ~ 700 and 10,000 cm 2 /Vs at 300 K and 2 K, respectively. At low temperatures, magnetotransport studies reveal unique octets in quantum oscillations that persist at all densities, arising from 2-fold spin and 4-fold valley degeneracies, which can be broken by in-plane and out-of-plane magnetic fields toward quantum Hall spin and orbital ferromagnetism.

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

Advanced spectroscopic studies of (PPh 4 ) 2 [Co(N 3 ) 4 ], a field-induced single-ion magnet

The high-spin Co II complex (PPh 4 ) 2 [Co(N 3 ) 4 ] (Co-N 3 )has been investigated using advanced spectroscopic techniques [far-IR magneto-spectroscopy (FIRMS), high-frequency and high-field EPR (HFEPR), and inelastic neutron scattering (INS)] to study its zero-field-splitting (ZFS), giving spin-Hamiltonian (SH) parameters. The analysis of multi-frequency HFEPR reveals the easy-axis anisotropy with a D value of −10.39(5) cm −1 and a rhombic ratio (E/D) of 0.21(1). The magnetic properties have also been probed by direct-current (DC) magnetometry, suggesting minor differences in anisotropy from the previously reported polymorph (Co-N 3 ′). Ligand-field theory (LFT) analysis indicates that the structures of Co-N 3 and Co-N 3 ′ are closer to D 2d symmetry than other symmetries considered. Alternate-current (AC) susceptibility reveals slow magnetic relaxation under an applied field, indicating that Co-N 3 is a field-induced single-ion magnet (SIM). Here, while both Co-N 3 and Co-N 3 ′ were studied by DC magnetometry, one unusual aspect of the current work on Co-N 3 is that advanced spectroscopies HFEPR, FIRMS, and INS were used to directly observe transitions between ZFS split states, giving accurate SH parameters.

Hand, Adam T. [Univ. of Tennessee, Knoxville, TN (↗
DOE OSTI2021

Skyrmion-Based Programmable Logic Device with Complete Boolean Logic Functions

A skyrmionic programmable logic device (SkrPLD) with complete Boolean logic functions is proposed and analyzed by micromagnetic simulations. The SkrPLD is based on an antiferromagnet/ferromagnet bilayer structure, in which the antiferromagnetic layer supports the interfacial Dzyaloshinskii–Moriya interaction and the out-of-plane exchange bias field for stabilizing a zero-field skyrmion. By varying the local exchange bias field, artificial pinning sites are introduced for trapping the skyrmions. Depending on the input currents and the initial position of skyrmions at different pinning sites, different logic functions can be realized. Micromagnetic simulations show that the proposed SkrPLD has robust performance even under thermal fluctuations and inhomogeneity effects. Our work can provide insights for the design of programmable spin logic devices.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Helical magnetic order and Fermi surface nesting in noncentrosymmetric ScFeGe

Here, an investigation of the structural, magnetic, thermodynamic, and charge transport properties of noncentrosymmetric hexagonal ScFeGe reveals it to be an anisotropic metal with a transition to a weak itinerant incommensurate helimagnetic state below T N =36 K. Neutron diffraction measurements discovered a temperature and field independent helical wave vector k = (0 0 0.193) with magnetic moments of 0.53 μ B per Fe confined to the ab-plane. Density functional theory calculations are consistent with these measurements and find several bands that cross the Fermi level along the c-axis with a nearly degenerate set of flat bands just above the Fermi energy. The anisotropy found in the electrical transport is reflected in the calculated Fermi surface, which consists of several warped flat sheets along the c-axis with two regions of significant nesting, one of which has a wave vector that closely matches that found in the neutron diffraction. The electronic structure calculations, along with a strong anomaly in the c-axis conductivity at TN, signal a Fermi surface driven magnetic transition, similar to that found in spin density wave materials. Magnetic fields applied in the ab-plane result in a metamagnetic transition with a threshold field of ≈ 6.7 T along with a sharp, strongly temperature dependent discontinuity and a change in sign of the magnetoresistance for in-plane currents. Thus, ScFeGe is an ideal system to investigate the effect of in-plane magnetic fields on a helimagnet with a c-axis propagation vector, where the relative strength of the magnetic interactions and anisotropies determine the topology and magnetic structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Momentum distribution of the uniform electron gas at finite temperature: Effects of spin polarization

We carry out extensive direct path integral Monte Carlo (PIMC) simulations of the uniform electron gas (UEG) at finite temperature for different values of the spin-polarization ξ. This allows us to unambiguously quantify the impact of spin effects on the momentum distribution function n(k) and related properties. We find that interesting physical effects like the interaction-induced increase in the occupation of the zero-momentum state n(0) substantially depend on ξ. Our results further advance the current understanding of the UEG as a fundamental model system, and are of practical relevance for the description of transport properties of warm dense matter in an external magnetic field. All PIMC results are freely available online and can be used as a benchmark for the development of methods and applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗