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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Editorial: Generation, detection and manipulation of skyrmions in magnetic nanostructures

Due to their compact shape and small size down to a few nanometers, good thermal stability, and low driven current density, magnetic skyrmions have become promising building blocks for high-density storage and fast information processing applications. In a dozen years, this field dubbed as skyrmionics has attracted significant attention for exploring fundamental physics as well as for practical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Expansion of the high field-boosted superconductivity in UTe2 under pressure

Abstract Magnetic field-induced superconductivity is a fascinating quantum phenomenon, whose origin is yet to be fully understood. The recently discovered spin-triplet superconductor, UTe 2 , exhibits two such superconducting phases, with the second one reentering in the magnetic field of 45 T and persisting up to 65 T. More surprisingly, in order to induce this superconducting phase, the magnetic field has to be applied in a special angle range, not along any high symmetry crystalline direction. Here we investigated the evolution of this high-field-induced superconducting phase under pressure. Two superconducting phases merge together under pressure, and the zero resistance persists up to 45 T, the field limit of the current study. We also reveal that the high-field-induced superconducting phase is completely decoupled from the first-order field-polarized phase transition, different from the previously known example of field-induced superconductivity in URhGe, indicating superconductivity boosted by a different paring mechanism.

Materials Science↗
DOE OSTI2020

Engineered thermalization and cooling of quantum many-body systems

We develop a scheme for engineering genuine thermal states in analog quantum simulation platforms by coupling local degrees of freedom to driven, dissipative ancilla pseudospins. We demonstrate the scheme in a many-body quantum spin lattice simulation setting. A Born-Markov master equation describing the dynamics of the many-body system is developed, and we show that if the ancilla energies are periodically modulated, with a carefully chosen hierarchy of timescales, one can effectively thermalize the many-body system. Through analysis of the time-dependent dynamical generator, we determine the conditions under which the true thermal state is an approximate dynamical fixed point for general system Hamiltonians. Finally, we evaluate the thermalization protocol through numerical simulation and discuss prospects for implementation on current quantum simulation hardware.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Advances and Challenges of SCAN and r 2 SCAN Density Functionals in Transition‐Metal Compounds

ABSTRACT Transition‐metal compounds (TMCs) with open‐shell d ‐electrons are characterized by a complex interplay of lattice, charge, orbital, and spin degrees of freedom, giving rise to various fascinating applications. Often exhibiting exotic properties, these compounds are commonly classified as correlated systems due to strong inter‐electronic interactions called Hubbard U . This inherent complexity presents significant challenges to Kohn‐Sham density functional theory (KS‐DFT), the most widely used electronic structure method in condensed matter physics and materials science. While KS‐DFT is, in principle, exact for the ground‐state total energy, its exchange‐correlation energy must be approximated in practice. The mean‐field nature of KS implementations, combined with the limitations of current exchange‐correlation density functional approximations, has led to the perception that DFT is inadequate for correlated systems, particularly TMCs. Consequently, a common workaround involves augmenting DFT with an on‐site Hubbard‐like U correction. In recent years, the strongly constrained and appropriately normed (SCAN) density functional, along with its refined variant r 2 SCAN, has achieved remarkable progress in accurately describing the structural, energetic, electronic, magnetic, and vibrational properties of TMCs, challenging the traditional perception of DFT's limitations. This review explores the design principles of SCAN and r 2 SCAN, highlights their key advancements in studying TMCs, explains the mechanisms driving these improvements, and addresses the remaining challenges in this evolving field.

Zhang, Yubo [Minjiang Collaborative Center for The↗
DOE OSTI2021

Development of Explainable, Knowledge-Guided AI Models to Enhance the E3SM Land Model Development and Uncertainty Quantification

Focal Area(s): (2)Predictive modeling using AI techniques and AI-derived model components; use of AI and other tools to design a prediction system comprising of a hierarchy of models. (3) Insight gleaned from complex data (both observed and simulated) using AI, big data analytics, and other advanced methods, including explainable AI and physics- or knowledge- guided AI. Science Challenge: The Energy Exascale Earth System Model (E3SM) is a fully coupled, state-of-the-science Earth system model that uses code optimized for DOE's advanced computers to address the most critical scientific questions facing our nation and society (Golaz et al., 2019). The E3SM Land model (ELM) is designed to understand how the changes in terrestrial land surfaces will interact with other Earth system components and has been used to understand hydrologic cycles, biogeophysics, and ecosystem dynamics. In spite of great successes, the ELM has several known issues that restrain rapid improvements. For example, the ELM uses equilibrium models to simulate dynamic land-climate interactions and it requires long model spin-up time to identify suitable initial conditions for transient simulations. The ELM lacks built-in uncertainty mechanisms that can improve the robustness of model predictions. The ELM is a holistic, deterministic model system with a rigid design, and in many situations, it is hard to modify the ELM system to incorporate new theory/hypothesis and new data across scales to address emerging science problems (such as predicting the impacts of water cycle extremes). In addition, The ELM is technically optimized for traditional CPU-centric computers and it cannot fully utilize the current and incoming leadership computers for model simulations and uncertainty quantification (UQ). The success of artificial intelligence (AI) has inspired scientists to use AI models to discover intrinsic features from simulation data (Chattopadhyay et al., 2020) and observational data (Reichstein et al., 2019) to gain further process understanding of Earth science problems. However, autonomous AI model training through deep learning usually requires a huge amount of annotated data. To overcome the limitations from the data and computing resources, knowledge-guided AI models are necessary where human-knowledge is ingested in model construction (Banino et al., 2018) and training process (Silver et al., 2016) for efficient learning. Herein, we present a new way that leverages the process understanding from the ELM to guide AI model development for the ELM enhancement and UQ. We hope this study can inspire further Earth and environmental system model developments and transformations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Using X-ray free-electron lasers for spectroscopy of molecular catalysts and metalloenzymes

The metal centers in metalloenzymes and molecular catalysts are responsible for the rearrangement of atoms and electrons during complex chemical reactions, and they enable selective pathways of charge and spin transfer, bond breaking/making and the formation of new molecules. Mapping the electronic structural changes at the metal sites during the reactions gives a unique mechanistic insight that has been difficult to obtain to date. The development of X-ray free-electron lasers (XFELs) enables powerful new probes of electronic structure dynamics to advance our understanding of metalloenzymes. The ultrashort, intense and tunable XFEL pulses enable X-ray spectroscopic studies of metalloenzymes, molecular catalysts and chemical reactions, under functional conditions and in real time. In this Technical Review, we describe the current state of the art of X-ray spectroscopy studies at XFELs and highlight some new techniques currently under development. With more XFEL facilities starting operation and more in the planning or construction phase, new capabilities are expected, including high repetition rate, better XFEL pulse control and advanced instrumentation. For the first time, it will be possible to make real-time molecular movies of metalloenzymes and catalysts in solution, while chemical reactions are taking place.

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

Electrical Tuning of Tin-Vacancy Centers in Diamond

Group-IV color centers in diamond have attracted significant attention as solid-state spin qubits because of their excellent optical and spin properties. Among these color centers, the tin-vacancy (Sn-V - ) center is of particular interest because its large ground-state splitting enables long spin coherence times at temperatures above 1 K. However, color centers typically suffer from inhomogeneous broadening, which can be exacerbated by nanofabrication-induced strain, hindering the implementation of quantum nodes emitting indistinguishable photons. Although strain and Raman tuning have been investigated as promising tuning techniques to overcome the spectral mismatch between distinct group-IV color centers, other approaches need to be explored to find methods that can offer more localized control without sacrificing emission intensity. Here, we study the electrical tuning of Sn-V - centers in diamond via the direct-current Stark effect. We demonstrate a tuning range beyond 1.7 GHz. We observe both quadratic and linear dependence on the applied electric field. Further, we also confirm that the tuning effect we observe is a result of the applied electric field and is distinct from thermal tuning due to Joule heating. Stark tuning is a promising avenue toward overcoming detunings between emitters and enabling the realization of multiple identical quantum nodes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Unifying femtosecond and picosecond single-pulse magnetic switching in Gd-Fe-Co

Many questions are still open regarding the physical mechanisms behind the magnetic switching in Gd-Fe-Co alloys by single optical pulses. Phenomenological models suggest a femtosecond scale exchange relaxation between sublattice magnetization as the driving mechanism for switching. The recent observation of thermally induced switching in Gd-Fe-Co by using both several picosecond optical laser pulse as well as electric current pulses has questioned this previous understanding. This has raised the question of whether or not the same switching mechanics are acting at the femtosecond and picosecond scales. In this work, we aim at filling this gap in the understanding of the switching mechanisms behind thermal single-pulse switching. To that end, we have studied experimentally thermal single-pulse switching in Gd-Fe-Co alloys, for a wide range of system parameters, such as composition, laser power, and pulse duration. We provide a quantitative description of the switching dynamics using atomistic spin dynamics methods with excellent agreement between the model and our experiments across a wide range of parameters and timescales, ranging from femtoseconds to picoseconds. Furthermore, we find distinct element-specific damping parameters as a key ingredient for switching with long picosecond pulses and argue that switching with pulse durations as long as 15 ps is possible due to a low damping constant of Gd. Our findings can be easily extended to speed up dynamics in other contexts where ferrimagnetic Gd-Fe-Co alloys have been already demonstrated to show fast and energy-efficient processes, e.g., domain-wall motion in a track and spin-orbit torque switching in spintronics devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Proceedings for the Workshop on Applied Nuclear Data Activities 2024

The Workshop for Applied Nuclear Data Activities (WANDA) is designed to increase communication among nuclear data (ND) users in multidisciplinary federal programs, ND producers, ND funders, and other ND experts. It also presents an opportunity to cross-pollinate ideas as well as introduce ND gaps identified by federal programs to ND experts and ND capabilities to the various federal ND users. WANDA 2024 included five technical sessions, three of which focused on Fusion Energy Sciences (FES)—FES Fusion Neutronics, FES Tritium Production, and FES Material Damage—and two stand-alone sessions—Isotopes and Targetry for Nuclear Data and Uncertainty Quantification. The FES sessions successfully brought new voices to the WANDA discussions, expanding the application space in which nuclear data are critical. FES programs need accurate nuclear data with realistic uncertainty quantification to properly estimate, for example, shielding, activation, tritium production, helium production, structural material integrity, and superconducting magnet operation. This includes a variety of projectile (neutrons, photons, charged particles) and target atoms. One of the action items common to all the FES sessions was a need to perform sensitivity studies to identify the prioritization of nuclear data needs. The Isotopes and Targetry session highlighted the many capabilities available to produce high-quality targets for nuclear data measurements, including 3D printing with spherical powders, combustion synthesis coupled with spin coating & electrospraying, inkjet printing, and isotopic doping. These new methods open doors for more accurate measurement, but it was also stressed that sample characterization following any method of fabrication is of the highest importance to accurately interpret nuclear data measurement results that used that sample. The Uncertainty Quantification (UQ) session was broken into two categories: nuclear data uncertainty quantification and the use of that uncertainty quantification. Thematic to the UQ session was the loss of information when going from nuclear data measurement, to evaluation, to evaluated file, and finally to neutron transport calculations. Current evaluated ND libraries typically only contain covariances, which assume that the probability distributions are Gaussian. Beyond being a simplified assumption for many evaluations, this can lead to negative values on many observables when attempting to sample the covariance. The covariance format, however, is very efficient in that a simple set of linear equations can transform uncertainty from parameters or cross sections to the application of interest. Focused collaboration is needed between nuclear data evaluators and nuclear data users to ensure that needs are being met.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Néel domain walls with bistable chirality in a perpendicularly magnetized ferrimagnetic insulator

Field-free spin-orbit torque-driven domain wall motion in magnetic thin films with perpendicular magnetic anisotropy (PMA) requires the domain walls to have Néel character. Conventionally, Néel domain walls are stabilized by the Dzyaloshinskii-Moriya interaction (DMI) in ultrathin films. Here, in a europium iron garnet thin film with PMA and an additional uniaxial in-plane anisotropy, we demonstrate two bistable Néel domain wall states in the absence of DMI, and the capability to toggle the wall states with an in-plane field pulse and consequently their directions of motion under a current pulse. We present a phase diagram for the bistable Néel domain wall states as a function of in-plane field pulse width and amplitude. By fitting the experimental data to an analytical model of Néel wall reversal through the nucleation and propagation of Bloch lines, we extract the length of the initial reversed domain wall segment and Bloch line nucleation energy barrier. Current-driven motion of in-plane anisotropy stabilized Néel walls is qualitatively different from that of DMI-stabilized ones owing to the different symmetry of the effective fields that stabilize the Néel configuration. Furthermore, we present a proof of principle demonstration for 2-bit random number generation based on the stochastic reversal of domain wall chirality. These results provide critical insight into the topological energy barrier of Bloch lines and identify paths towards domain wall-based memory and computing devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Photon induced $K\Lambda $ production on the proton at $E_{\gamma} < 3$ GeV

The associated photoproduction of $K\Lambda$ from the proton for $E_{\gamma} < 3$ GeV is studied using an isobar model in which the non-resonant contributions corresponding to $s$, $t$, $u$ channel diagrams are obtained from a non-linear sigma model with chiral SU(3) symmetry. The model also predicts a contact term and its coupling strength in a natural way to preserve gauge symmetry. The parameters used are the pion decay constant $f_{\pi}$, vector and axial vector current couplings of the baryon octet in terms of the symmetric and antisymmetric couplings $D$ and $F$. In the non-resonant sector, the model is almost parameter free except a common cut-off parameter $\Lambda_{B}$, to describe the hadronic form factors at the strong kaon-nucleon-hyperon($KN\Lambda$) vertices. In the resonance sector, contribution from the various nucleon resonances($R$) in the $s$ channel, hyperon resonances($Y^{*}$) in the $u$ channel, and the kaon resonances($K^{*}$ and $K_{1}$) in the $t$ channel, which are present in the PDG having spin $\le \frac{3}{2}$ and mass $<2$ GeV with significant branching ratio in $K\Lambda$ decay mode have been considered. In the case of the nucleon resonances($R$), the couplings $\gamma NR$ at the electromagnetic vertices are determined in terms of the helicity amplitudes and the $RK\Lambda$ couplings at the strong vertices are determined by the partial decay width of the resonances($R$) decaying to $K\Lambda$. The strong and the electromagnetic couplings of $u$ and $t$ channel resonances are fitted to reproduce the experimental data of CLAS and SAPHIR. The numerical results are presented for the total and differential scattering cross sections and are compared with the available experimental data from CLAS and SAPHIR as well as with some of the recent theoretical models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Detecting impurity-specific effects on structure and radiolytic hydrogen production in aluminum hydroxide

While radiolytic hydrogen (H 2 ) generation is an intrinsic property of aqueous and mineral radiolysis in nuclear waste systems, detection of the sub-ns events leading to H 2 generation is challenging. Interfacial processes involving key mineral phases in the sludge, e.g., gibbsite (α-Al(OH) 3 ), have been implicated, with impurities affecting the amount of H 2 generated. To understand why gibbsite synthesized from nitrate precursors produces less H 2 than gibbsite from chloride precursors, we paired 27 Al multiple quantum magic angle spinning (MQMAS) NMR spectroscopy to determine structural heterogeneity with transverse-field muon spin rotation (TF-μSR) to probe electron availability. MQMAS revealed greater structural disorder in the gibbsite synthesized with nitrate (NO 3 -gibbsite). Correspondingly, TF-μSR showed a larger diamagnetic fraction for NO 3 -gibbsite, indicating reduced persistence of μ + -electron bound states (muonium or other radicals) and thus fewer electrons available for reaction on the sub-ns timescale. This establishes a correlation between impurity-induced disorder and electron loss. The diamagnetic fraction serves as a signature for these sub-ns events, as it provides a key constraint for predictive models without currently resolving whether the electron is lost to direct chemical scavenging or trapping at lattice defects.

Graham, Trent R. [Pacific Northwest National Labor↗
DOE OSTI2024

A high-frequency, low-power resonant radio-frequency neutron spin flipper for high-resolution spectroscopy

Here, we present a resonant-mode, transverse-field, radio-frequency (rf) neutron spin flipper design that uses high-temperature superconducting films to ensure sharp transitions between uniform magnetic field regions. Resonant mode allows for low-power, high-frequency operation but requires strict homogeneity of the magnetic fields inside the device. This design was found to efficiently flip neutrons at 96.6 ± 0.6% at an effective frequency of 4 MHz in bootstrap configuration with a beam size of 2.4 × 2.5 cm 2 and a wavelength of 0.4 nm. The high frequency and efficiency enable this device to perform high-resolution neutron spectroscopy with comparable performance with currently implemented rf flipper designs. The limitation of the maximum frequency was found due to the field homogeneity of the device. We numerically analyze the maximum possible efficiency of this design using a Bloch solver simulation with magnetic fields generated from finite-element simulations. We also discuss future improvements of the efficiency and frequency to the design based on the experimental and simulation results.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Piezosuperconductivity: Novel effects in noncentrosymmetric superconductors

Here we study effects in noncentrosymmetric superconductors arising from their unique coupling of Cooper-pair condensate and elasticity. We show that although the much discussed Lifshitz coupling is not observable in a uniform bulk state, it strikingly endows dislocations with a fractional magnetic flux. We also predict a generation of voltage-free strain by a DC current in a P- and T-breaking Josephson junction. Viewing superconductors through the lens of higher-form symmetries we identify the Lifshitz coupling as a chemical potential for the approximately conserved winding number, drawing an analogy with pyroelectric insulators.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Crystal structure and magnetism of actinide oxides: a review

In actinide systems, the 5f electrons experience a uniquely delicate balance of effects and interactions having similar energy scales, which are often difficult to properly disentangle. This interplay of factors such as the dual nature of 5f-states, strong electronic correlations, and strong spin–orbit coupling results in electronically unusual and intriguing behavior such as multi-k antiferromagnetic ordering, multipolar ordering, Mott-physics, mixed valence configurations, and more. Despite the inherent allure of their exotic properties, the exploratory science of even the more basic, binary systems like the actinide oxides has been limited due to their toxicity, radioactivity, and reactivity. In this article, we provide an overview of the available synthesis techniques for selected binary actinide oxides, including the actinide dioxides, sesquioxides, and a selection of higher oxides. For these oxides, here we also review and evaluate the current state of knowledge of their crystal structures and magnetic properties. In many aspects, substantial knowledge gaps exist in the current body of research on actinide oxides related to understanding their electronic ground states. Bridging these gaps is vital for improving not only a fundamental understanding of these systems but also of future nuclear technologies. To this end, we note the experimental techniques and necessary future investigations which may aid in better elucidating the nature of these fascinating systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Sustainable Production of Biomass‐Derived Graphite and Graphene Conductive Inks from Biochar

Abstract Graphite is a commonly used raw material across many industries and the demand for high‐quality graphite has been increasing in recent years, especially as a primary component for lithium‐ion batteries. However, graphite production is currently limited by production shortages, uneven geographical distribution, and significant environmental impacts incurred from conventional processing. Here, an efficient method of synthesizing biomass‐derived graphite from biochar is presented as a sustainable alternative to natural and synthetic graphite. The resulting bio‐graphite equals or exceeds quantitative quality metrics of spheroidized natural graphite, achieving a RamanI D /I G ratio of 0.051 and crystallite size parallel to the graphene layers (L a ) of 2.08 µm. This bio‐graphite is directly applied as a raw input to liquid‐phase exfoliation of graphene for the scalable production of conductive inks. The spin‐coated films from the bio‐graphene ink exhibit the highest conductivity among all biomass‐derived graphene or carbon materials, reaching 3.58 ± 0.16 × 10 4 S m −1 . Life cycle assessment demonstrates that this bio‐graphite requires less fossil fuel and produces reduced greenhouse gas emissions compared to incumbent methods for natural, synthesized, and other bio‐derived graphitic materials. This work thus offers a sustainable, locally adaptable solution for producing state‐of‐the‐art graphite that is suitable for bio‐graphene and other high‐value products.

Chemistry↗
DOE OSTI2021

A New Type of Hybrid Copper Iodide as Nontoxic and Ultrastable LED Emissive Layer Material

Perovskite-based light-emitting diodes (PeLEDs) are promising candidates for next-generation solid-state lighting and display technologies. However, all current high-performance PeLEDs contain a toxic element (lead) and suffer from relatively low stability. Herein, we report a new type of lead-free LED using low-cost, eco-friendly, and robust copper(I) iodide hybrid material as the emissive layer (EML). Specifically, they are composed of copper iodide chains and organic ligands through ionic and coordinate bonds. Their remarkable stability and solution processability stem from this unique multifold bonding feature. High-quality thin films of 1D-Cu 4 I 6 (bttmp) 2 were fabricated by a simple, one-step spin-coating process. They exhibit high photoluminescence quantum yield (91%) and long-term air stability (>2000 h). An EQE of 5.02% was achieved for a prototype yellow LED using 1D-Cu 4 I 6 (bttmp) 2 EML. Its half-lifetime of 35.5 h obtained in open air outperforms that of most PeLEDs reported to date. Finally, this work opens a new direction for making LEDs based on ecofriendly and robust hybrid materials.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Digital-analog quantum computation

Digital quantum computing paradigm offers highly desirable features such as universality, scalability, and quantum error correction. However, physical resource requirements to implement useful error-corrected quantum algorithms are prohibitive in the current era of NISQ devices. As an alternative path to performing universal quantum computation, within the NISQ era limitations, we propose to merge digital single-qubit operations with analog multiqubit entangling blocks in an approach we call digital-analog quantum computing (DAQC). Along these lines, although the techniques may be extended to any resource, we propose to use unitaries generated by the ubiquitous Ising Hamiltonian for the analog entangling block and we prove its universal character. Here, we construct explicit DAQC protocols for efficient simulations of arbitrary inhomogeneous Ising, two-body, and M-body spin Hamiltonian dynamics by means of single-qubit gates and a fixed homogeneous Ising Hamiltonian. Additionally, we compare a sequential approach where the interactions are switched on and off (stepwise DAQC) with an always-on multiqubit interaction interspersed by fast single-qubit pulses (banged DAQC). Finally, we perform numerical tests comparing purely digital schemes with DAQC protocols, showing a remarkably better performance of the latter. The proposed DAQC approach combines the robustness of analog quantum computing with the flexibility of digital methods.

97 MATHEMATICS AND COMPUTING↗