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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Quark spin and orbital angular momentum from proton generalized parton distributions

Here, we calculate the leading-twist helicity-dependent generalized parton distributions (GPDs) of the proton at finite skewness in the Nambu–Jona-Lasinio (NJL) model of quantum chromodynamics (QCD). From these (and previously calculated helicity-independent GPDs) we obtain the spin decomposition of the proton, including predictions for quark intrinsic spin and orbital angular momentum. The inclusion of multiple species of diquarks is found to have a significant effect on the flavor decomposition, and resolving the internal structure of these dynamical diquark correlations proves essential for the mechanical stability of the proton. At a scale of Q 2 = 4 GeV 2 we find that the up and down quarks carry an intrinsic spin and orbital angular momentum of S u = 0.534, S d = -0.214, L u = -0.189, and L d = 0.210 , whereas the gluons have a total angular momentum of J g = 0.151 . The down quark is therefore found to carry almost no total angular momentum due to cancellations between spin and orbital contributions. Comparisons are made between these spin decomposition results and lattice QCD calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Spin-orbit correlations in the nucleon in the large- N c limit

We study the twist-3 spin-orbit correlations of quarks described by the nucleon matrix elements of the parity-odd rank-2 tensor QCD operator (the parity-odd partner of the QCD energy-momentum tensor). Our treatment is based on the effective dynamics emerging from the spontaneous breaking of chiral symmetry and the mean-field picture of the nucleon in the large- N c limit. The twist-3 QCD operators are converted to effective operators, in which the QCD interactions are replaced by spin-flavor-dependent chiral interactions of the quarks with the pion field. We compute the nucleon matrix elements of the twist-3 effective operators and discuss the role of the chiral interactions in the spin-orbit correlations. We derive the first-quantized representation in the mean-field picture and develop a quantum-mechanical interpretation. The chiral interactions give rise to new spin-orbit couplings and qualitatively change the correlations compared to the quark model picture. We also derive the twist-3 matrix elements in the topological soliton picture where the quarks are integrated out (skyrmion). The methods used here can be extended to other QCD operators describing higher-twist nucleon structure and generalized parton distributions. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Dual Orbital Degeneracy Lifting in a Strongly Correlated Electron System

The local structure of NaTiSi 2 O 6 is examined across its Ti-dimerization orbital-assisted Peierls transition at 210 K. An atomic pair distribution function approach evidences local symmetry breaking preexisting far above the transition. The analysis unravels that, on warming, the dimers evolve into a short range orbital degeneracy lifted (ODL) state of dual orbital character, persisting up to at least 490 K. The ODL state is correlated over the length scale spanning ~ 6 sites of the Ti zigzag chains. Results imply that the ODL phenomenology extends to strongly correlated electron systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Hund Physics Landscape of Two-Orbital Systems

Motivated by the recent discovery of superconductivity in infinite-layer nickelates RE 1–δ Sr δ NiO 2 (RE = Nd, Pr), we study the role of Hund coupling J in a quarter-filled two-orbital Hubbard model, which has been on the periphery of the attention. Here, a region of negative effective Coulomb interaction of this model is revealed to be differentiated from three- and five-orbital models in their typical Hund metal active fillings. We identify distinctive regimes including four different correlated metals, one of which stems from the proximity to a Mott insulator, while the other three, which we call “intermediate” metal, weak Hund metal, and valence-skipping metal, from the effect of J being away from Mottness. Defining criteria characterizing these metals is suggested, establishing the existence of Hund metallicity in two-orbital systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Band structures and Z 2 invariants of two-dimensional transition metal dichalcogenide monolayers from fully relativistic Dirac-Kohn-Sham theory using Gaussian-type orbitals

Two-dimensional (2D) materials exhibit a wide range of remarkable phenomena, many of which owe their existence to the relativistic spin-orbit coupling (SOC) effects. To understand and predict properties of materials containing heavy elements, such as the transition-metal dichalcogenides (TMDs), relativistic effects must be taken into account in first-principles calculations. We present an all-electron method based on the four-component Dirac Hamiltonian and Gaussian-type orbitals (GTOs) that overcomes complications associated with linear dependencies and ill-conditioned matrices that arise when diffuse functions are included in the basis. Until now, there has been no systematic study of the convergence of GTO basis sets for periodic solids either at the nonrelativistic or the relativistic level. Here, in this study, we provide such a study of relativistic band structures of the 2D TMDs in the hexagonal (2H), tetragonal (1T), and distorted tetragonal (1T') structures, along with a discussion of their SOC-driven properties (Rashba splitting and Z 2 topological invariants). We demonstrate the viability of our approach even when large basis sets with multiple basis functions involving various valence orbitals (denoted triple- and quadruple-ζ) are used in the relativistic regime. Our method does not require the use of pseudopotentials and provides access to all electronic states within the same framework. Our study paves the way for direct studies of material properties, such as the parameters in spin Hamiltonians, that depend heavily on the electron density near atomic nuclei where relativistic and SOC effects are the strongest.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Generation and control of nonlocal chiral currents in graphene superlattices by orbital Hall effect

Graphene-based superlattices offer a unique materials playground to exploit and control a higher number of electronic degrees of freedom, such as charge, spin, or valley for disruptive technologies. Recently, orbital effects, emerging in multivalley band structures lacking inversion symmetry, have been discussed as possible mechanisms for developing . Here, we report nonlocal transport measurements in small gap hBN/graphene/hBN moiré superlattices which reveal very strong magnetic field-induced chiral response which is stable up to sizable temperatures. The measured sign dependence of the nonlocal signal with respect to the magnetic field orientation clearly indicates the manifestation of emerging orbital magnetic moments. The interpretation of experimental data is well supported by numerical simulations, and the reported phenomenon stands as a formidable way of manipulation of the transverse flow of orbital information that could enable the design of orbitronic devices. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Intertwined charge, spin, and orbital degrees of freedom under electronic correlations in the one-dimensional Fe 3+ chalcogenide chain

Motivated by recent developments in the study of quasi-one-dimensional iron systems with Fe 2+ , we comprehensively study an Fe 3+ chalcogenide chain system. Based on first-principles calculations, the Fe 3+ chain has a similar electronic structure to that discussed before for the Fe 2+ chain, because of the similar Fe⁢𝑋 4 (𝑋 = S or Se) tetrahedron-chain geometry. Furthermore, a three-orbital electronic Hubbard model for this chain was constructed using the density matrix renormalization group method. A robust antiferromagnetic coupling was unveiled in the chain direction. In addition, in the intermediate electronic correlation 𝑈/𝑊 region, we found an interesting orbital-selective Mott phase with the coexistence of localized and itinerant electrons (𝑈 is the on-site Hubbard repulsion, while 𝑊 is the electronic bandwidth) based on the orbital-selective behavior observed in the charge fluctuations. Furthermore, we do not observe any obvious pairing tendency in the Fe 3+ chain in the electronic-correlation 𝑈/𝑊 region, where superconducting pairing tendencies were reported before in iron ladders. This suggests that superconductivity is unlikely to emerge in the Fe 3+ systems. Finally, our results clearly establish the similarities and differences between Fe 2+ and Fe 3+ iron chains, as well as iron ladders.

density matrix renormalization group↗
DOE OSTI2026

Orbital Inverse Faraday and Cotton-Mouton Effects in Hall Fluids

We report two light-induced orbital magnetization effects in quantum Hall (QH) fluids, stemming from their transverse response. The first is a purely transverse contribution to the inverse Faraday effect (IFE), where circularly polarized light induces a dc magnetization by stirring the charged fluid. This contribution dominates the IFE in the QH regime. The second is the orbital inverse Cotton-Mouton effect (ICME), in which linearly polarized light generates a dc magnetization. Since the applied field in the ICME does not break time-reversal symmetry, the induced magnetization directly probes the chiral orbital response of the fluid at the driving frequency. We estimate that the resulting magnetization lies in the range of 0.5–10 Bohr magnetons per charge carrier in materials such as graphene and transition-metal dichalcogenides (TMDs) in the QH regime. Finally, we show that the induced magnetization is accompanied by a local correction to the static particle density, enabling optical quantum printing of density profiles into the QH fluid.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

ORBIT: Oak Ridge Base Foundation Model for Earth System Predictability

Earth system predictability is challenged by the complexity of environmental dynamics and the multitude of variables involved. Current AI foundation models, although advanced by leveraging large and heterogeneous data, are often constrained by their size and data integration, limiting their effectiveness in addressing the full range of Earth system prediction challenges. To overcome these limitations, we introduce the Oak Ridge Base Foundation Model for Earth System Predictability (ORBIT), an advanced vision transformer model that scales up to 113 billion parameters using a novel hybrid tensor-data orthogonal parallelism technique. As the largest model of its kind, ORBIT surpasses the current climate AI foundation model size by a thousandfold. Performance scaling tests conducted on the Frontier supercomputer have demonstrated that ORBIT achieves 684 petaFLOPS to 1.6 exaFLOPS sustained throughput, with scaling efficiency maintained at 41% to 85% across 49,152 AMD GPUs. These breakthroughs establish new advances in AI-driven climate modeling and demonstrate promise to significantly improve the Earth system predictability.

Wang, Xiao↗
DOE OSTI2023

Magnetic molecular orbitals in MnSi

A large body of knowledge about magnetism is attained from models of interacting spins, which usually reside on magnetic ions. Proposals beyond the ionic picture are uncommon and seldom verified by direct observations in conjunction with microscopic theory. Here, using inelastic neutron scattering to study the itinerant near-ferromagnet MnSi, we find that the system’s fundamental magnetic units are interconnected, extended molecular orbitals consisting of three Mn atoms each rather than individual Mn atoms. This result is further corroborated by magnetic Wannier orbitals obtained by ab initio calculations. It contrasts the ionic picture with a concrete example and presents an unexplored regime of the spin waves where the wavelength is comparable to the spatial extent of the molecular orbitals. Our discovery brings important insights into not only the magnetism of MnSi but also a broad range of magnetic quantum materials where structural symmetry, electron itinerancy, and correlations act in concert.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Four no-go theorems on the existence of spin and orbital angular momentum of massless bosons

The past decades have seen substantial interest in the so-called orbital angular momentum (OAM) of light, driven largely by its diverse range of applications. However, there are fundamental theoretical issues with decomposing the angular momentum of massless particles, such as photons, into spin (SAM) and orbital angular momentum parts. While the angular momentum of massive particles has a natural splitting into the Wigner SAM and OAM, there are numerous proposed splittings for photons and no consensus about which is correct. Moreover, it has been shown that most of the proposed SAM and OAM operators do not satisfy the defining commutation relations of angular momentum operators and are thus not legitimate splittings. Here, we prove that it is generally impossible to split the total angular momentum operator of massless bosons, such as photons and gravitons, into spin and orbital parts. We prove two further generalizations of this result, showing that there are no SAM-OAM splittings even if (1) the SAM operator generates non-internal symmetries or (2) if one allows the SAM and OAM operators to generate non-SO(3) symmetries.

Chern numbers↗
DOE OSTI2021

Orbital ring and Dyson sphere from recycled space debris

Existing materials are sufficiently strong for space elevators which anchor at an orbital ring or a Dyson sphere in the Low Earth Orbits(LEO).Based on recycled space debris, an orbital ring ora Dyson sphere also brings benefits to the climate and energy shortage problems, in addition to the primary purpose of colonization of space and other planets in the solar system.

42 ENGINEERING↗
DOE OSTI2021

On the Radiation Effects of Strontium Ions on Satellite Solar Cells in Low Earth Orbits

This study focuses on the radiation effects 19 of Sr + ions—generated from high-altitude nuclear explosions (HANE)—on satellite solar cells in low-Earth orbits (LEO). Along four selected satellite orbits, ion fluences are sampled inside the evolving Sr + distributions for days, determined from our newly developed HANE environment model. These fluences, along with the help of radiation transport codes including the MULASSIS and SRIM models, enable us to quantify the radiation damages by determining the values of total ionizing doses and the equivalent 1 MeV electron fluences for displacement damages. Comparing the dose values to existing experimental data, we conclude that HANE-generated Sr + ions have limited darkening effects to quartz solar cell coverglasses in LEO with apogees of 100s to 1000 km. In addition, with the extremely high equivalent fluences, we also conclude that these Sr+ ions may cause severe or even fatal displacement damage to exposed solar photovoltaic (PV) cells on satellites in LEO. The radiation effects of Sr + ions are much less significant for the orbits with high apogees beyond ten thousand km. We also conducted model parameter sensitivity studies on the charge exchange cross-sections, neutral atmosphere density profiles and explosion local time positions, and the above conclusions stay unchanged. The methodology developed in this study can be extended to other HANE-generated heavy ion species in the future.

14 SOLAR ENERGY↗
DOE OSTI2024

Orbital-Free Quantum Simulation Methods for Application to Warm Dense Matter (Final Technical Report)

Predictive simulations for prediction of condensed system behavior in state conditions far from ambient is increasingly crucial to DOE priorities. Warm dense matter (WDM) is the paradigm: temperature T > 1-15 eV, pressures P to 1 Mbar or greater. Experiments under such state conditions are difficult and costly. We summarize work driven by the need and opportunity to make free-energy density functional theory (DFT) as powerful a tool for ab initio simulation of matter under such extreme conditions as ground state DFT is for ordinary matter Advancing orbital-free DFT (OF-DFT) to eliminate the Kohn-Sham (KS) scaling bottleneck in such simulations is the other priority. The concurrent challenge for both goals is the intrinsic complexity of WDM. We summarize 15 years of successes and major progress on (1) free energy exchange-correlation functionals; (2) non-interacting free energy functionals (counterpart to T=0 Kohn-Sham kinetic energy density functionals); (3) rigorous results and constraints for free-energy DFT; (4) software for free energy DFT calculations in both conventional Kohn-Sham and OF-DFT form; (5) de-orbitalization of advanced orbital-dependent ground state functionals for use in OF-DFT; (6) demonstration calculations; (7) ancillary achievements (e.g. major review articles, secondary explorations motivated by primary goals).

36 MATERIALS SCIENCE↗
DOE OSTI2022

Identifying Redox Orbitals and Defects in Lithium-Ion Cathodes with Compton Scattering and Positron Annihilation Spectroscopies: A Review

Reduction-oxidation (redox) reactions that transfer conduction electrons from the anode to the cathode are the fundamental processes responsible for generating power in Li-ion batteries. Electronic and microstructural features of the cathode material are controlled by the nature of the redox orbitals and how they respond to Li intercalation. Thus, redox orbitals play a key role in performance of the battery and its degradation with cycling. We unravel spectroscopic descriptors that can be used to gain an atomic-scale handle on the redox mechanisms underlying Li-ion batteries. Our focus is on X-ray Compton Scattering and Positron Annihilation spectroscopies and the related computational approaches for the purpose of identifying orbitals involved in electrochemical transformations in the cathode. This review provides insight into the workings of lithium-ion batteries and opens a pathway for rational design of next-generation battery materials.

Nokelainen, Johannes (ORCID:0000000328857850)↗
DOE OSTI2020

TOI-677b: A Warm Jupiter (P = 11.2 days) on an Eccentric Orbit Transiting a Late F-type Star

We report the discovery of TOI-677 b, first identified as a candidate in light curves obtained within Sectors 9 and 10 of the Transiting Exoplanet Survey Satellite (TESS) mission and confirmed with radial velocities. TOI-677 b has a mass of M{sub p} = 1.236{sub −0.067}{sup +0.069} M{sub J}, a radius of R{sub P} = 1.170±0.03 R{sub J}, and orbits its bright host star (V = 9.8 mag) with an orbital period of 11.23660±0.00011 d, on an eccentric orbit with e=0.435±0.024. The host star has a mass of M{sub ⋆} = 1.181±0.058 M{sub ⊙}, a radius of R{sub ⋆} = 1.28{sub −0.03}{sup +0.03} R{sub ⊙}, an age of 2.92{sub −0.73}{sup +0.80} Gyr and solar metallicity, properties consistent with a main-sequence late-F star with T{sub eff}=6295±77 K. We find evidence in the radial velocity measurements of a secondary long-term signal, which could be due to an outer companion. The TOI-677 b system is a well-suited target for Rossiter–Mclaughlin observations that can constrain migration mechanisms of close-in giant planets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Orbital Motion, Variability, and Masses in the T Tauri Triple System

We present results from adaptive optics imaging of the T Tauri triple system obtained at the Keck and Gemini Observatories in 2015−2019. We fit the orbital motion of T Tau Sb relative to Sa and model the astrometric motion of their center of mass relative to T Tau N. Using the distance measured by Gaia, we derived dynamical masses of M{sub Sa}=2.05±0.14 M {sub ⊙} and M {sub Sb} = 0.43 ± 0.06 M{sub ⊙}. The precision in the masses is expected to improve with continued observations that map the motion through a complete orbital period; this is particularly important as the system approaches periastron passage in 2023. Based on published properties and recent evolutionary tracks, we estimate a mass of ∼2 M {sub ⊙} for T Tau N, suggesting that T Tau N is similar in mass to T Tau Sa. Narrowband infrared photometry shows that T Tau N remained relatively constant between late 2017 and early 2019 with an average value of K = 5.54 ± 0.07 mag. Using T Tau N to calibrate relative flux measurements since 2015, we found that T Tau Sa varied dramatically between 7.0 and 8.8 mag in the K band over timescales of a few months, while T Tau Sb faded steadily from 8.5 to 11.1 mag in the K band. Over the 27 yr orbital period of the T Tau S binary, both components have shown 3–4 mag of variability in the K band, relative to T Tau N.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

On the Orbital Elements of the Two-body Problem with Slowly Decreasing Mass: The Gyldén–Mestchersky Cases

We study the dynamics of two-body problems with gravitational parameters μ = μ(t) decreasing with the time. In particular we focus our attention on the behavior of the orbital elements in the first two Gyldén–Mestchersky cases: in the first case (GM-I) μ(t)=μ{sub 0}(1+αt){sup −1}, where μ{sub 0} is the constant initial value of the parameter and α a small positive constant. In the second case (GM-II) μ(t)=μ{sub 0}(1+2αt){sup −1/2}. In the GM-I problem, using a suitable transformation of the radius vector and the physical time, which reduces the original problem to a pure Kepler problem, we are able to obtain explicit analytical expressions of the orbital elements that hold true for all t⩾0 and therefore derive their asymptotic behavior. Moreover using the alternative scaled time these expressions show clearly their periodic and secular terms. For the GM-II problem a similar transformation to the GM-I problem leads to a perturbed Kepler problem with a radial direction perturbation. Although exact solutions in terms of elliptic functions may be obtained, the use of some integrals leads to analytical expressions of orbital elements that allow us to study their behavior. Finally, some comparisons between the time evolution of elements in both problems are also included.

79 ASTRONOMY AND ASTROPHYSICS↗