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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 OSTI2022

Orbital Decay of Double White Dwarfs: Beyond Gravitational-wave Radiation Effects

The traditional description of the orbital evolution of compact-object binaries, like double white dwarfs (DWDs), assumes that the system is driven only by gravitational-wave (GW) radiation. However, the high magnetic fields with intensities of up to gigagausses measured in WDs alert a potential role of the electromagnetic (EM) emission in the evolution of DWDs. We evaluate the orbital dynamics of DWDs under the effects of GW radiation, tidal synchronization, and EM emission by a unipolar inductor generated by the magnetic primary and the relative motion of the nonmagnetic secondary. We show that the EM emission can affect the orbital dynamics for magnetic fields larger than megagausses. We applied the model to two known DWDs, SDSS J0651+2844 and ZTF J1539+5027, for which the GW radiation alone does not fully account for the measured orbital decay rate. We obtain upper limits to the primary's magnetic field strength, over which the EM emission causes an orbital decay faster than observed. The contribution of tidal locking and the EM emission is comparable, and together they can contribute up to 20% to the measured orbital decay rate. We show that the gravitational waveform for a DWD modeled as purely driven by GWs and including tidal interactions and EM emission can have large relative dephasing detectable in the mHz regime of frequencies relevant for space-based detectors like LISA. Therefore, including physics besides GW radiation in the waveform templates is essential to calibrate the GW detectors using known sources, e.g., ZTF J1539+5027, and to infer binary parameters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

The importance of correlation in the molecular orbital picture

The molecular orbital picture plays a fundamental role in analyzing and interpreting the electronic structure of atoms and molecules. Evaluation of molecular orbitals obtained from the Hartree–Fock method and other one-electron Hamiltonian models is routine for quantum-chemical studies. Although these analyses have proven to be useful for identifying different patterns in electronic structure and reactivity, in many cases, the chosen set of orbitals do not incorporate many of the fundamental electron correlation effects needed to accurately describe the atom or molecule under study. This work addresses the question of whether or not the inclusion of electron correlation is essential for the orbital picture by contrasting the differences between canonical Hartree–Fock orbitals and the correlated, normalized Dyson orbitals.

Hernandez Corzo, Hector↗
DOE OSTI2024

Evolution of the nuclear spin-orbit splitting explored via the 32 Si( d,p ) 33 Si reaction using SOLARIS

The spin-orbit splitting between neutron 1p orbitals at 33 Si has been deduced using the single-neutron-adding (d,p) reaction in inverse kinematics with a beam of 32 Si, a long-lived radioisotope. Reaction products were analyzed by the newly implemented SOLARIS spectrometer at the reaccelerated-beam facility at the National Superconducting Cyclotron Laboratory. The measurements show reasonable agreement with shell-model calculations that incorporate modern cross-shell interactions, but they contradict the prediction of proton density depletion based on relativistic mean-field theory. The evolution of the neutron 1p-shell orbitals is systematically studied using the present and existing data in the isotonic chains of N = 17, 19, and 21. In each case, a smooth decrease in the separation of the 1p 3/2 - 1p 1/2 orbitals is seen as the respective p-orbitals approach zero binding, suggesting that the finite nuclear potential strongly influences the evolution of nuclear structure in this region.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Uncovering an Interfacial Band Resulting from Orbital Hybridization in Nickelate Heterostructures

The interaction of atomic orbitals at the interface of perovskite oxide heterostructures has been investigated for its profound impact on the band structures and electronic properties, giving rise to unique electronic states and a variety of tunable functionalities. In this study, we conducted an extensive investigation of the optical and electronic properties of epitaxial NdNiO 3 thin films grown on a series of single crystal substrates. Unlike films synthesized on other substrates, NdNiO 3 on SrTiO 3 (NNO/STO) gives rise to a unique band structure which features an additional unoccupied band situated above the Fermi level. Our comprehensive investigation, which incorporated a wide array of experimental techniques and density functional theory calculations, revealed that the emergence of the interfacial band structure is primarily driven by the orbital hybridization between Ti 3d orbitals of the STO substrate and O 2p orbitals of the NNO thin film. Furthermore, exciton peaks have been detected in the optical spectra of the NNO/STO film, attributable to the pronounced electron-electron (e-e) and electron-hole (e-h) interactions propagating from the STO substrate into the NNO film. Further, these findings underscore the substantial influence of interfacial orbital hybridization on the electronic structure of oxide thin-films, thereby offering key insights into tuning their interfacial properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Overdestabilization vs Overstabilization in the Theoretical Analysis of f-Orbital Covalency

The complex nature of the f-orbital electronic structures and their interaction with the chemical environment pose significant computational challenges. Advanced computational techniques that variationally include scalar relativities and spin–orbit coupling directly at the molecular orbital level have been developed to address this complexity. Among these, variational relativistic multiconfigurational multireference methods stand out for their high accuracy and systematic improvement in studies of f-block complexes. Additionally, these advanced methods offer the potential for calibrating low-scaling electronic structure methods such as density functional theory. However, studies on the Cl K-edge X-ray absorption spectra of the [Ce(III)Cl 6 ] 3– and [Ce(IV)Cl 6 ] 2– complexes show that time-dependent density functional theory with approximate exchange–correlation kernels can lead to inaccuracies, resulting in an overstabilization of 4f orbitals and incorrect assessments of covalency. In contrast, approaches utilizing small active space wave function methods may understate the stability of these orbitals. The results herein demonstrate the need for large active space, multireference, and variational relativistic methods in studying f-block complexes.

chemical calculations↗
DOE OSTI2025

Linear-scaling quadruple excitations in local pair natural orbital coupled-cluster theory

Here, we present a fast, asymptotically linear-scaling implementation of the perturbative quadruples energy correction in coupled-cluster theory using local natural orbitals. Our work follows the domain-based local pair natural orbital (DLPNO) approach previously applied to lower levels of excitations in coupled-cluster theory. Our DLPNO-CCSDT(Q) algorithm uses converged doubles and triples amplitudes from a preceding DLPNO-CCSDT computation to compute the quadruples amplitude and energy in the quadruples natural orbital (QNO) basis. We demonstrate the compactness of the QNO space, showing that more than 95% of the (Q) correction can be recovered using relatively loose natural orbital cutoffs, compared to the tighter cutoffs used in pair and triples natural orbitals at lower levels of coupled-cluster theory. We also highlight the accuracy of our algorithm in the computation of relative energies, which yields deviations of sub-kJ mol −1 in relative energy compared to the canonical CCSDT(Q). Timings are conducted on a series of growing linear alkanes (up to 10 carbons and 608 basis functions) and water clusters (up to 49 water molecules and 2842 basis functions) to establish the asymptotic linear-scaling of our DLPNO-(Q) algorithm.

Auxiliary functions↗
DOE OSTI2022

Orbit tomography of energetic particle distribution functions

Both fast ions and runaway electrons are described by distribution functions, the understanding of which are of critical importance for the success of future fusion devices such as ITER. Typically, energetic particle diagnostics are only sensitive to a limited subsection of the energetic particle phase-space which is often insufficient for model validation. However, previous publications show that multiple measurements of a single spatially localized volume can be used to reconstruct a distribution function of the energetic particle velocity-space by using the diagnostics' velocity-space weight functions, i.e. velocity-space Tomography. In this work we use the recently formulated orbit weight functions to remove the restriction of spatially localized measurements and present orbit tomography, which is used to reconstruct the 3D phase-space distribution of all energetic particle orbits in the plasma. Through a transformation of the orbit distribution, the full energetic particle distribution function can be determined in the standard {energy, pitch, r, z}-space. We benchmark the technique by reconstructing the fast-ion distribution function of an MHD-quiescent DIII-D discharge using synthetic and experimental FIDA measurements. We also use the method to study the redistribution of fast ions during a sawtooth crash at ASDEX upgrade using FIDA measurements. Lastly, a comparison between the orbit tomography and velocity-space tomography is shown.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

3D ion gyro-orbit heat load predictions for NSTX-U

Abstract High power tokamaks operate with divertor heat loads capable of destroying the plasma facing components (PFCs). High fidelity heat load predictions are necessary to ascertain the PFC state for design and during operation. Typical heat flux calculations are 2D, time invariant, and assume that power flows directly along the magnetic field lines (the optical approximation). These assumptions neglect the complex 3D geometries employed to protect the PFCs, the time varying nature of the plasma and PFC thermal state, and the helical trajectories of ions with finite Larmor radii (the gyro-orbit approximation). An integrated software framework, the heat flux engineering analysis toolkit (HEAT), was developed to generate time varying optical heat loads applied to real engineering computer aided design (CAD) (Looby et al 2022 Fusion Sci. Technol. 78 10–27). Recently, an ion-gyro orbit module has been added to HEAT. This module calculates the helical trajectories of ions as they gyrate about the magnetic field lines using kinetic theory macro-particles to accelerate the calculation. First, the new gyro-orbit module will be presented. Next, a comparison to existing research is performed. Finally, an analysis of the gyro-orbit heat loads for NSTX-U is presented for diverted discharges using the engineering CAD models utilized for PFC fabrication. Including these gyro-orbit effects can enhance the PFC performance by ‘smearing’ out the magnetic shadows associated with the castellated fish-scaled geometry. Simultaneously, the helical trajectories can degrade performance when they load narrow regions on edges and corners with high heat fluxes. Analysis of the trade-offs between these competing effects is included, and regions for further investigation are identified.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Large Spin-Orbit Torque in 𝑎-Plane 𝛼−Fe 2 ⁢O 3 /Pt Bilayers

Realization of efficient spin-orbit torque switching of the Neel vector in insulating antiferromagnets is a challenge, often complicated by spurious effects. Quantifying the spin-orbit torques in antiferromagnet or heavy metal heterostructures is an important first step toward this goal. Here, we employ magneto-optic techniques to study damping-like spin-orbit torque (DL-SOT) in a-plane α-Fe 2 O 3 (hematite) with a Pt spin-orbit overlayer. We find that the DL-SOT efficiency is 2 orders of magnitude larger than reported in c- and r-plane hematite/Pt using harmonic Hall techniques. The large magnitude of DL-SOT is supported by direct imaging of current-induced motion of antiferromagnetic domains that happens at moderate current densities. Furthermore, our study introduces a new method for quantifying spin-orbit torque in antiferromagnets with a small canted moment and identifies a-plane α-Fe 2 O 3 as a promising candidate to realize efficient SOT switching.

Antiferromagnetism↗
DOE OSTI2024

Controlling the orbital Hall effect in gapped bilayer graphene in the terahertz regime

We study the orbital Hall effect (OHE) in the AC regime using bilayer graphene (BLG) as a prototypical material platform. While the unbiased BLG has gapless electronic spectra, applying a perpendicular electric field creates an energy band gap that can be continuously tuned from zero to high values. By exploiting this flexibility, we demonstrate the ability to control the behavior of AC orbital Hall conductivity. Particularly, we demonstrate that the orbital Hall conductivity at the neutrality point changes its signal at a critical frequency, the value of which is proportional to the perpendicular electric field. For BLG with narrow band gaps, the active frequency region for the AC OHE may extend to a few terahertz, which is experimentally accessible with current technologies. We also consider the introduction of a perpendicular magnetic field in the weak-coupling regime using first-order perturbation theory to illustrate how the breaking of time-reversal symmetry enables the emergence of the AC charge Hall effect in the charge-doped situation and modifies the AC orbital Hall conductivity. Our calculations suggest that BLG with narrow band gaps is a practical candidate for investigating time-dependent orbital angular momentum transport. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2020

Orbital Refinement and Stellar Properties for the HD 9446, HD 43691, and HD 179079 Planetary Systems

The Transit Ephemeris Refinement and Monitoring Survey is a project that aims to detect transits of intermediate-long period planets by refining orbital parameters of the known radial velocity planets using additional data from ground-based telescopes, calculating a revised transit ephemeris for the planet, then monitoring the planet host star during the predicted transit window. Here we present the results from three systems that had high probabilities of transiting planets: HD 9446 b and c, HD 43691 b, and HD 179079 b. We provide new radial velocity (RV) measurements that are then used to improve the orbital solution for the known planets. We search the RV data for indications of additional planets in orbit and find that HD 9446 shows a strong linear trend of 4.8σ. Using the newly refined planet orbital solutions, which include a new best-fit solution for the orbital period of HD 9446 c, and an improved transit ephemerides, we found no evidence of transiting planets in the photometry for each system. Transits of HD 9446 b can be ruled out completely and transits HD 9446 c and HD 43691 b can be ruled out for impact parameters up to b = 0.5778 and b = 0.898, respectively, due to gaps in the photometry. A transit of HD 179079 b cannot be ruled out, however, due to the relatively small size of this planet compared to the large star and thus low signal to noise. We determine properties of the three host stars through spectroscopic analysis and find through photometric analysis that HD 9446 exhibits periodic variability.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

A Numerical Method for Determining the Elements of Circumbinary Orbits and Its Application to Circumbinary Planets and the Satellites of Pluto-Charon

Planets and satellites orbiting a binary system exist in the solar system and extrasolar planetary systems. Their orbits can be significantly different from Keplerian orbits, if they are close to the binary and the secondary-to-primary mass ratio is high. A proper description of a circumbinary orbit is in terms of the free eccentricity e {sub free} at the epicyclic frequency κ {sub 0}, forced eccentricity e {sub forced} at the mean motion n {sub 0}, and oscillations at higher frequencies forced by the non-axisymmetric components of the binary’s potential. We show that accurate numerical values for the amplitudes and frequencies of these terms can be extracted from numerical orbit integrations by applying fast Fourier transformation (FFT) to the cylindrical distance between the circumbinary object and the center of mass of the binary as a function of time. We apply this method to three Kepler circumbinary planets and the satellites of Pluto-Charon. For the satellite Styx of Pluto-Charon, the FFT results for κ {sub 0} and e {sub free} differ significantly from the first-order analytic value and the value reported by Showalter & Hamilton, respectively. We show that the deviation in κ {sub 0} is likely due to the effect of the 3:1 mean-motion resonance and discuss the implications of the lower value for e {sub free}.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Spectroscopic Orbits of Subsystems in Multiple Stars. VII

Spectroscopic orbits of main-sequence stars HIP 3150A, 6873B, 11537A, 22531A, 22534B, 31089B, 49336A, 104833C, and 107731A belonging to eight multiple systems are determined from high-resolution spectra taken with CHIRON. Two of those are twins with mass ratios above 0.95. HIP 11537 is a young three-tier quadruple system with inner periods of 22.3 and 1146 days and the outer period of 3 kyr. HIP 22531 (ι Pic) is the brightest star in a hierarchical system with six components. It is a spectroscopic binary with periods of 1.56 days and 2.75 yr, as well as a γ Dor variable with a period of 0.67 day, possibly in a 7:3 resonance with the inner orbit. HIP 22534, also member of this system, is a double-lined binary with a period of 208 days. For HIP 31089, both the spectro-interferometric 32 yr outer orbit and the 213 day orbit of the subsystem are determined. HIP 107731 is a triple system with an inner period of 470 days and a fast spatial motion, likely metal-poor. New orbits contribute to the statistics of hierarchical multiplicity in the solar neighborhood.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Giant Outer Transiting Exoplanet Mass (GOT ‘EM) Survey. I. Confirmation of an Eccentric, Cool Jupiter with an Interior Earth-sized Planet Orbiting Kepler-1514

Despite the severe bias of the transit method of exoplanet discovery toward short orbital periods, a modest sample of transiting exoplanets with orbital periods greater than 100 days is known. Long-term radial velocity (RV) surveys are pivotal to confirming these signals and generating a set of planetary masses and densities for planets receiving moderate to low irradiation from their host stars. Here we conduct RV observations of Kepler-1514 from the Keck I telescope using the High Resolution Echelle Spectrometer. From these data, we measure the mass of the statistically validated giant (1.108 ± 0.023 R {sub J}) exoplanet Kepler-1514 b with a 218-day orbital period as 5.28 ± 0.22 M {sub J}. The bulk density of this cool (∼390 K) giant planet is 4.82{sub −0.25}{sup +0.26}g cm{sup −3}, consistent with a core supported by electron degeneracy pressure. We also infer an orbital eccentricity of 0.401{sub −0.014}{sup +0.013} from the RV and transit observations, which is consistent with planet–planet scattering and disk cavity migration models. The Kepler-1514 system contains an Earth-size, Kepler Object of Interest on a 10.5-day orbit that we statistically validate against false-positive scenarios, including those involving a neighboring star. The combination of the brightness (V = 11.8) of the host star and the long period, low irradiation, and high density of Kepler-1514 b places this system among a rare group of known exoplanetary systems and as one that is amenable to continued study.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Precise Dynamical Masses and Orbital Fits for β Pic b and β Pic c

We present a comprehensive orbital analysis to the exoplanets β Pictoris b and c that resolves previously reported tensions between the dynamical and evolutionary mass constraints on β Pic b. We use the Markov Chain Monte Carlo orbit code orvara to fit 15 years of radial velocities and relative astrometry (including recent GRAVITY measurements), absolute astrometry from Hipparcos and Gaia, and a single relative radial velocity measurement between β Pic A and b. We measure model-independent masses of 9.3{sub −2.5}{sup +2.6} M {sub Jup} for β Pic b and 8.3 ± 1.0 M {sub Jup} for β Pic c. These masses are robust to modest changes to the input data selection. We find a well-constrained eccentricity of 0.119 ± 0.008 for β Pic b, and an eccentricity of 0.21{sub −0.09}{sup +0.16} for β Pic c, with the two orbital planes aligned to within ∼05. Both planets’ masses are within ∼1σ of the predictions of hot-start evolutionary models and exclude cold starts. We validate our approach on N-body synthetic data integrated using REBOUND. We show that orvara can account for three-body effects in the β Pic system down to a level ∼5 times smaller than the GRAVITY uncertainties. Systematics in the masses and orbital parameters from orvara’s approximate treatment of multiplanet orbits are a factor of ∼5 smaller than the uncertainties we derive here. Future GRAVITY observations will improve the constraints on β Pic c’s mass and (especially) eccentricity, but improved constraints on the mass of β Pic b will likely require years of additional radial velocity monitoring and improved precision from future Gaia data releases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Symmetry Control of Unconventional Spin–Orbit Torques in IrO 2

Abstract Spin–orbit torques generated by a spin current are key to magnetic switching in spintronic applications. The polarization of the spin current dictates the direction of switching required for energy‐efficient devices. Conventionally, the polarizations of these spin currents are restricted to be along a certain direction due to the symmetry of the material allowing only for efficient in‐plane magnetic switching. Unconventional spin–orbit torques arising from novel spin current polarizations, however, have the potential to switch other magnetization orientations such as perpendicular magnetic anisotropy, which is desired for higher density spintronic‐based memory devices. Here, it is demonstrated that low crystalline symmetry is not required for unconventional spin–orbit torques and can be generated in a nonmagnetic high symmetry material, iridium dioxide (IrO 2 ), using epitaxial design. It is shown that by reducing the relative crystalline symmetry with respect to the growth direction large unconventional spin currents can be generated and hence spin–orbit torques. Furthermore, the spin polarizations detected in (001), (110), and (111) oriented IrO 2 thin films are compared to show which crystal symmetries restrict unconventional spin transport. Understanding and tuning unconventional spin transport generation in high symmetry materials can provide a new route towards energy‐efficient magnetic switching in spintronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Spin–Orbit Matrix Elements for a Combined Spin-Flip and IP/EA approach

We introduce a practical approach for computing the Breit–Pauli spin–orbit matrix elements of multiconfigurational systems with both spin and spatial degeneracies based on our recently developed RAS-nSF-IP/EA method (Houck, S. E.; et al. J. Chem. Theory Comput. 2019, 15, 2278). The spin–orbit matrix elements over all the multiplet components are computed using a single one-particle reduced density matrix as a result of the Wigner–Eckart theorem. A mean field spin–orbit approximation was used to account for the two-electron contributions. Basis set dependence as well as the effect of including additional excitations is presented. The effect of correlating the core and semicore orbitals is also examined. Surprisingly accurate results are obtained for spin–orbit coupling constants, despite the fact that the efficient wave function approximations we research neglect the bulk of dynamical correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory

We present a general approach to converge excited state solutions to any quantum chemistry orbital optimization process, without the risk of variational collapse. The resulting square gradient minimization (SGM) approach only requires analytic energy/Lagrangian orbital gradients and merely costs 3 times as much as ground state orbital optimization (per iteration), when implemented via a finite difference approach. SGM is applied to both single determinant ΔSCF and spin-purified restricted open-shell Kohn-Sham (ROKS) approaches to study the accuracy of orbital optimized DFT excited states. It is found that SGM can converge challenging states where the maximum overlap method (MOM) or analogues either collapse to the ground state or fail to converge. We also report that ΔSCF/ROKS predict highly accurate excitation energies for doubly excited states (which are inaccessible via TDDFT). Singly excited states obtained via ROKS are also found to be quite accurate, especially for Rydberg states that frustrate (semi)local TDDFT. Our results suggest that orbital optimized excited state DFT methods can be used to push past the limitations of TDDFT to doubly excited, charge-transfer, or Rydberg states, making them a useful tool for the practical quantum chemist's toolbox for studying excited states in large systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗