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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Zero-field spin resonance in graphene with proximity-induced spin-orbit coupling

In this work we investigate collective spin excitations in graphene with proximity-induced spin-orbit coupling (SOC) of the Rashba and valley-Zeeman types, as it is the case, e.g., for graphene on transition-metal-dichalcogenide substrates. It is shown that, even in the absence of an external magnetic field, such a system supports collective spin modes, which correspond to coupled oscillations of the uniform and valley-staggered magnetizations. These modes can be detected via both zero-field electron spin resonance (ESR) and zero-field electric-dipole spin resonance (EDSR), with EDSR response arising solely due to Rashba SOC. We analyze the effect of electron-electron interaction within the Fermi-liquid kinetic equation and show that the interaction splits both the ESR and EDSR peaks into two. The magnitude of splitting and the relative weights of the resonances can be used to extract the spin-orbit coupling constants and many-body interaction parameters that may not be accessible by other methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

First-principles study of the Stark shift effect on the zero-phonon line of the NV center in diamond

Point defects in semiconductors are attractive candidates for quantum information science applications owing to their ability to act as spin-photon interface or single-photon emitters. However, the coupling between the change of dipole moment upon electronic excitation and stray electric fields in the vicinity of the defect, an effect known as Stark shift, can cause significant spectral diffusion in the emitted photons. In this work, using first principles computations, we revisit the methodology to compute the Stark shift of point defects up to the second order. The approach consists of applying an electric field on a defect in a slab and monitoring the changes in the computed zero-phonon line (i.e., difference in energy between the ground and excited state) obtained from constraining the orbital occupations (constrained-DFT). Here, we study the Stark shift of the negatively charged nitrogen-vacancy (NV) center in diamond using this slab approach. We discuss and compare two approaches to ensure a negatively charged defect in a slab and we show that converged values of the Stark shift measured by the change in dipole moment between the ground and excited states (Δ⁢μ) can be obtained. We obtain a Stark shift of Δ⁢μ = 2.68⁢D using the semilocal GGA-PBE functional and of Δ⁢μ = 2.23⁢D using the HSE hybrid functional. These values are in good agreement with experimental results. We also show that modern theory of polarization can be used on constrained-DFT to obtain Stark shifts in very good agreement with the slab computations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Spin-lattice model for cubic crystals

In this work, we present a methodology based on the Néel model to build a classical spin-lattice Hamiltonian for cubic crystals capable of describing magnetic properties induced by the spin-orbit coupling like magnetocrystalline anisotropy and anisotropic magnetostriction, as well as exchange magnetostriction. Taking advantage of the analytical solutions of the Néel model, we derive theoretical expressions for the parametrization of the exchange integrals and Néel dipole and quadrupole terms that link them to the magnetic properties of the material. This approach allows us to build accurate spin-lattice models with the desired magnetoelastic properties. We also explore a possible way to model the volume dependence of magnetic moment based on the Landau energy. This feature allows us to consider the effects of hydrostatic pressure on the saturation magnetization. We apply this method to develop a spin-lattice model for BCC Fe and FCC Ni, and we show that it accurately reproduces the experimental elastic tensor, magnetocrystalline anisotropy under pressure, anisotropic magnetostrictive coefficients, volume magnetostriction, and saturation magnetization under pressure at zero temperature. This work could constitute a step towards large-scale modeling of magnetoelastic phenomena.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1974

Calibration of a cylindrical RF capacitance probe

The calibration is considered of an RF antenna capacitance probe carried aboard the RAE-1 spacecraft and the correction of the probe for external effects, believed to be primarily due to local positive ion sheaths and/or photoelectron sheaths surrounding the antenna. The RAE-1 spacecraft was launched in July 1968 into a 5850-km. Circular orbit of 121-degree inclination and carried several antenna and radiometer systems covering a frequency range of 0.2 to 9.2 MHz for radio astronomical studies. The RF capacitance probe measurements discussed utilized a 37-meter electric dipole antenna formed by two monopoles made of silver-coated beryllium-copper alloy tapes formed into hollow cylindrical tubes 1.3 cm in diameter.

Mosier, S. R.↗
NASA NTRS1982

Energetic charged particles in Saturn's magnetosphere - Voyager 2 results

Results from the cosmic-ray system on Voyager 2 in Saturn's magnetosphere are presented. During the inbound pass through the outer magnetosphere, the not less than 0.43-million-electron-volt proton flux was more intense, and both the proton and electron fluxes were more variable, than previously observed. These changes are attributed to the influence on the magnetosphere of variations in the solar wind conditions. Outbound, beyond 18 Saturn radii, impulsive bursts of 0.14to greater than 1.0-million-electron-volt electrons were observed. In the inner magnetosphere, the charged particle absorption signatures of Mimas, Enceladus, and Tethys are used to constrain the possible tilt and offset of Saturn's internal magnetic dipole. At approximately 3 Saturn radii, a transient decrease was observed in the electron flux which was not due to Mimas. Characteristics of this decrease suggest the existence of additional material, perhaps another satellite, in the orbit of Mimas.

Vogt, R. E.↗
NASA NTRS1991

Radial evolution of the solar wind turbulence with application to charged particle transport

The proposed research efforts funded by the Pioneer-Venus Guest Investigator Grant to the Bartol Research Institute center on a study of the radial and temporal variation of the large-scale interplanetary magnetic field (IMF) and include a study of the radial variation of the observed north-south asymmetry of the IMF spiral based on the previous results of Bieber (1988). The preliminary results of Bieber demonstrated that at Earth orbit there exists an asymmetry between the yearly average winding angles of toward and away sector fields that can be as large as 10 degrees. The Bieber (1988) analysis employed the NSSDC omnitape data set of 1 AU measurements. When the observed asymmetry is related to the state of the solar magnetic dipole, it is possible to conclude that the IMF north of the heliospheric current sheet is more tightly wound than the IMF spiral south of the current sheet. The average difference in the winding angle as measured over a 21 year period spanning 1965 through 1985 was 3.1 degrees + 1.1 degrees. The Bieber analysis was able to rule-out several possible sources for the observed behavior including a possible asymmetry in the solar wind speed or the observed hemispherical dependence of solar rotation. The object of this research was to extend this previous result to include observations within the inner and outer heliosphere, to examine the radial dependence of the reported asymmetry, and to better resolve the possible source of the observations. The Pioneer-Venus Orbiter has proven to be the perfect monitor for the inner heliospheric observations. It has provided 9 years of continuous observations at a fixed heliocentric distance (except for those periods when the spacecraft was within the region of space where the magnetic field is influenced by the presence of the planet). Comparisons between the 1 AU observations recorded on the NSSDC omnitape and the 0.7 AU observations of the Pioneer-Venus Orbiter have greatly improved our understanding of the IMF winding angle asymmetry. Further comparison with outer heliospheric measurements have proven interesting, although less conclusive.

Smith, Charles W.↗
DOE OSTI2021

Magnetic and dielectric property control in the multivalent nanoscale perovskite Eu 0.5 Ba 0.5 TiO 3

We report nanoscale Eu 0.5 Ba 0.5 TiO 3 , a multiferroic in the bulk and candidate in the search to quantify the electric dipole moment of the electron. Eu 0.5 Ba 0.5 TiO 3 , in the form of nanoparticles and other nanostructures is interesting for nanocomposite integration, biomedical imaging and fundamental research, based upon the prospect of polarizability, f-orbital magnetism and tunable optical/radio luminescence. We developed a [non-hydrolytic]sol–[H 2 O-activated]gel route, derived from in-house metallic Ba (s) /Eu (s) alkoxide precursors and Ti{(OCH(CH 3 ) 2 } 4 . Two distinct nanoscale compounds of Ba:Ti:Eu with the parent perovskite crystal structure were produced, with variable dielectric, magnetic and optical properties, based on altering the oxidizing/reducing conditions. Eu 0.5 Ba 0.5 TiO 3 prepared under air/O 2 atmospheres produced a spherical core–shell nanostructure (30–35 nm), with perovskite Eu 0.5 Ba 0.5 TiO 3 nanocrystal core-insulating oxide shell layer (~3 nm), presumed a pre-pyrochlore layer abundant with Eu 3+ . Fluorescence spectroscopy shows a high intensity 5 D 0 → 7 F 2 transition at 622 nm and strong red fluorescence. The core/shell structure demonstrated excellent capacitive properties: assembly into dielectric thin films gave low conductivity (2133 GΩ mm -1 ) and an extremely stable, low loss permittivity of ε eff ~25 over a wide frequency range (tan δ < 0.01, 100 kHz–2 MHz). Eu 0.5 Ba 0.5 TiO 3 prepared under H 2 /argon produced more irregular shaped nanocrystals (20–25) nm, with a thin film permittivity around 4 times greater ( ε eff 101, tan δ < 0.05, 10 kHz–2 MHz, σ ~59.54 kΩ mm -1 ). Field-cooled magnetization values of 0.025 emu g -1 for EBTO-Air and 0.84 emu g -1 for EBTO-Argon were observed. X-ray photoelectron spectroscopy analysis reveals a complex interplay of Eu II/III /Ti III/IV configurations which contribute to the observed ferroic and fluorescence behavior.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1995

Radial alignment simulation of solar wind streams observed by Pioneers 10 and 11 in 1974

A particularly favorable radial lineup between spacecraft in Earth orbit and Pioneers 10 and 11 (near the ecliptic plane at approximately 5.5 AU and approximately 4.5 AU, respectively) occurred in mid-1974, when the solar corona was in a stable and well-defined warped-dipole configuration. The radial alignment study reported here differs from previous applications of the technique in two respects: (1) It is the first time a two-dimensional (2-D) MHD model has been tested over such a lengthy propagation interval; the 2-D capability is crucial for treatment of the nonradial shearing motions occurring across the stream interface. (2) The three-dimensional (3-D) structure observed in the white light corona at that time is related to the systematic patterns of nonradial flow deflections appearing at the Pioneer corotating interaction region (CIR) fronts. Comparison of predicted and observed flows for pairs of streams in two successive rotations reveals that when the parent coronal hole projects far across the solar equator in a predominantly north-south orientation (i.e., nearest the 2-D idealization), the mapping is accurate down to details of the flow structures. But where the spacecraft tracks along a latitudinal boundary of a hole or the associated stream front is inclined at a shallow angle to the equator, the numerical projections deviate systematically from the observations. Among the sources of error are 3-D dynamical interactions neglected in the model, differential rotation effects, and slow temporal evolution of the coronal structures. A characteristic pattern of north-south and east-west deflections indicative of the 3-D geometry appears across the CIRs, but these patterns evidently reflect primarily the local, as opposed to global, orientation of the 3-D stream fronts. Such patterns appear common in CIRs observed by Pioneer during this period. These findings thus hold special relevance for the analysis of Ulysses observations, since the present coronal configuration is similar to that of 1974.

Pizzo, V. J.↗
NASA NTRS2005

CORRELATED ERRORS IN EARTH POINTING MISSIONS

Two different Earth-pointing missions dealing with attitude control and dynamics changes illustrate concerns with correlated error sources and coupled effects that can occur. On the OrbView-2 (OV-2) spacecraft, the assumption of a nearly-inertially-fixed momentum axis was called into question when a residual dipole bias apparently changed magnitude. The possibility that alignment adjustments and/or sensor calibration errors may compensate for actual motions of the spacecraft is discussed, and uncertainties in the dynamics are considered. Particular consideration is given to basic orbit frequency and twice orbit frequency effects and their high correlation over the short science observation data span. On the Tropical Rainfall Measuring Mission (TRMM) spacecraft, the switch to a contingency Kalman filter control mode created changes in the pointing error patterns. Results from independent checks on the TRMM attitude using science instrument data are reported, and bias shifts and error correlations are discussed. Various orbit frequency effects are common with the flight geometry for Earth pointing instruments. In both dual-spin momentum stabilized spacecraft (like OV-2) and three axis stabilized spacecraft with gyros (like TRMM under Kalman filter control), changes in the initial attitude state propagate into orbit frequency variations in attitude and some sensor measurements. At the same time, orbit frequency measurement effects can arise from dynamics assumptions, environment variations, attitude sensor calibrations, or ephemeris errors. Also, constant environment torques for dual spin spacecraft have similar effects to gyro biases on three axis stabilized spacecraft, effectively shifting the one-revolution-per-orbit (1-RPO) body rotation axis. Highly correlated effects can create a risk for estimation errors particularly when a mission switches an operating mode or changes its normal flight environment. Some error effects will not be obvious from attitude sensor measurement residuals, so some independent checks using imaging sensors are essential and derived science instrument attitude measurements can prove quite valuable in assessing the attitude accuracy.

Steve Bilanow↗
NASA NTRS2003

Improving the Science Observing Efficiency of the Chandra X-ray Observatory via Chandra Radiation

The Chandra X-ray Observatory (CXO), NASA' latest "Great Observatory", swas launched on July 23, 1999 and reached its final orbit on August 7, 1999. The CXO is in a highly elliptical orbit, approximately 140,000 km x 10,000 km, and has a period of approximately 63.5 hours (approx. 2.65 days). It transits the Earth's Van Allen belts once per orbit during which no science observations can be performed due to the high radiation environment. The Chandra X-ray Observatory Center currently uses the National Space Science Data Center's "near Earth" AP-8/AE-8 radiation belt model to predict the start and end times of passage through the radiation belts. Our earlier analysis demonstrated that our implementation of the AP-8/AE-8 model (a simple dipole model of the Earth's magnetic field) does not always give sufficiently accurate predictions of the start and end times of transit of the Van Allen belts. This led to a change in our operating procedure whereby we "padded" the start and end times of transit by 10 kiloseconds (ks) so that ACIS, the primary science instrument on-board Chandra, would not be exposed to the "fringes" of the Van Allen belts on ingress and egress for any given transit. This additional 20 ks per orbit during which Chandra is unable to perform science observations sums to approximately 3 Ms of "lost" science time per year and therefore reduces the science observing efficiency of the Observatory. To address the need for a higher fidelity radiation model appropriate for the Chandra orbit, the Chandra Radiation Model (CRM) was developed. The CRM is an ion model for the outer magnetosphere and is based on data from the EPIC/ICS instrument on-board the Geotail satellite as well as data from the CEPPAD/IPS instrument on-board the Polar satellite. With the production and implementation of the CRM, we present the results of a study designed to investigate the science observing time that may be recovered by using the CRM as a function of the additional low-energy proton exposure to ACIS.

Virani, Shanil↗
NASA NTRS2003

Improving the Science Observing Efficiency of the Chandra X-Ray Observatory via the Chandra Radiation Model

The Chandra X-ray Observatory (CXO), NASA's latest "Great Observatory", was launched on July 23, 1999 and reached its final orbit on August 7, 1999. The CXO is in a highly elliptical orbit, approximately 140,000 km x 10,000 km, and has a period of approximately 63.5 hours (N 2.65 days). It transits the Earth's Van Allen belts once per orbit during which no science observations can be performed due to the high radiation environment. The Chandra X-ray Observatory Center currently uses the National Space Science Data Center's "near Earth" AP-8/AE-8 radiation belt model to predict the start and end times of passage through the radiation belts. Our earlier analysis demonstrated that our implementation of the AP-8/AE-8 model (a simple dipole model of the Earth's magnetic field) does not always give sufficiently accurate predictions of the start and end times of transit of the Van Allen belts. This led to a change in our operating procedure whereby we "padded" the start and end times of transit by 10 kiloseconds (ks) so that ACIS, the primary science instrument on-board Chandra, would not be exposed to the "fringes" of the Van Allen belts on ingress and egress for any given transit. This additional 20 ks per orbit during which Chandra is unable to perform science observations sums to approximately 3 Ms of "lost" science time per year and therefore reduces the science observing efficiency of the Observatory. To address the need for a higher fidelity radiation model appropriate for the Chandra orbit, the Chandra Radiation Model (CRM) was developed. The CRM is an ion model for the outer magnetosphere and is based on data from the EPIC/ICS instrument on-board the Geotail satellite as well as data from the CEPPAD/IPS instrument on-board the Polar satellite. With the production and Implementation of the CRM, we present the results of a study designed to investigate the science observing time that may be recovered by using the CRM as a function of the additional low-energy proton exposure to ACIS.

Virani, Shanil↗
DOE OSTI2023

R –8 Dispersion Interaction: Derivation and Application to the Effective Fragment Potential Method

The anisotropic and isotropic R –8 dispersion contributions (disp8) are derived and implemented within the framework of the effective fragment potential (EFP) method formulated with imaginary frequency-dependent Cartesian polarizability tensors distributed at the centroids of the localized molecular orbitals (LMOs). Two forms of damping functions, intermolecular overlap-based and Tang–Toennies, are extended for disp8. To obtain LMO polarizability tensors centered at LMO centroids, an origin-shifting transformation is derived and implemented for the dipole–octopole polarizability tensor and the quadrupole–quadrupole polarizability tensor. The analytic gradient is derived and implemented for the isotropic disp8 contribution. Relative to the previously implemented empirical EFP disp8 energy, the isotropic disp8 component of the interaction energy improves the overall agreement of the EFP dispersion energies with the symmetry-adapted perturbation theory (SAPT) benchmarks, reducing the mean absolute errors (MAEs) and mean absolute percentage errors for most of the databases examined in this work. Further, while the anisotropic disp8 can further enhance the accuracy of the EFP dispersion energy and yield smaller MAEs, significantly overbound dispersion energies are predicted by the anisotropic disp8 when the maximum element in the intermolecular overlap matrix is greater than 0.1, possibly due to the breakdown of the approximations made in the EFP dispersion derivation at a short range. For potential energy scan databases, the newly developed EFP dispersion model with isotropic disp8 yields the overall correct curvature and good agreement with SAPT benchmarks around equilibrium and longer but overestimates the dispersion interactions at a short range. While the overlap-based dispersion-damping functions produce better MAEs than Tang–Toennies damping functions, further improvement is needed to better screen the large attractive dispersion energies at a short range (overlap >0.1).

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

Relativistic Douglas–Kroll–Hess calculations of hyperfine interactions within first-principles multireference methods

A relativistic magnetic hyperfine interaction Hamiltonian based on the Douglas–Kroll–Hess (DKH) theory up to the second order is implemented within the ab initio multireference methods, including spin–orbit coupling in the Molcas/OpenMolcas package. This implementation is applied to calculate relativistic hyperfine coupling (HFC) parameters for atomic systems and diatomic radicals with valence s or d orbitals by systematically varying active space size in the restricted active space self-consistent field formalism with restricted active space state interaction for spin–orbit coupling. The DKH relativistic treatment of the hyperfine interaction reduces the Fermi contact contribution to the HFC due to the presence of kinetic factors that regularize the singularity of the Dirac delta function in the nonrelativistic Fermi contact operator. This effect is more prominent for heavier nuclei. As the active space size increases, the relativistic correction of the Fermi contact contribution converges well to the experimental data for light and moderately heavy nuclei. The relativistic correction, however, does not significantly affect the spin-dipole contribution to the hyperfine interaction. In addition to the atomic and molecular systems, the implementation is applied to calculate the relativistic HFC parameters for large trivalent and divalent Tb-based single-molecule magnets (SMMs), such as Tb(III)Pc2 and Tb(II)(CpiPr5)2 without ligand truncation using well-converged basis sets. In particular, for the divalent SMM, which has an unpaired valence 6s/5d hybrid orbital, the relativistic treatment of HFC is crucial for a proper description of the Fermi contact contribution. Even with the relativistic hyperfine Hamiltonian, the divalent SMM is shown to exhibit strong tunability of HFC via an external electric field (i.e., strong hyperfine Stark effect).

Chemistry↗
DOE OSTI2025

Polarization-resolved core exciton dynamics in LiF using attosecond transient absorption spectroscopy

The ability to control absorption by modifying the polarization of light presents an exciting opportunity to experimentally determine the orbital alignment of absorption features. Here, attosecond extreme ultraviolet (XUV) transient absorption spectroscopy is used to investigate the polarization dependence of core exciton dynamics in LiF thin films at the Li + K edge. XUV pulses excite electrons from the Li 1s core level into the conduction band, allowing for the formation of a p-orbital-like core exciton, aligned along the XUV light polarization axis. A sub-5 fs near-infrared (NIR) probe pulse then arrives at variable time delays, perturbing the XUV-excited states and allowing the coherence decay of the core exciton to be mapped. The coherence lifetimes are found to be ≈ 2.4 ± 0.4 fs, which is attributed to a phonon-mediated dephasing mechanism as in previous core exciton studies. The differential absorption features are also shown to be sensitive to the relative polarization of the XUV and NIR fields. The parallel NIR probe induces couplings between the initial XUV-excited p-like bright exciton and s-like dark excitons. When crossed pump and probe polarizations are used, the coupling between the bright and dark states is no longer dipole-allowed, and the transient absorption signal associated with the coupling is suppressed by approximately 90%. This interpretation is supported by simulations of a few-level model system, as well as analysis of the calculated band structure. Here, the results indicate that laser polarization can serve as a powerful experimental tool for exploring the orbital alignment of core excitonic states in solid-state materials.

Attosecond laser spectroscopy↗
DOE OSTI2020

Dynamics of Magnus-dominated particle clusters, collisions, pinning, and ratchets

Motivated by the recent work in skyrmions and active chiral matter systems, we examine pairs and small clusters of repulsively interacting point particles in the limit where the dynamics is dominated by the Magnus force. We find that particles with the same Magnus force can form stable pairs, triples, and higher ordered clusters or exhibit chaotic motion. For mixtures of particles with opposite Magnus force, particle pairs can combine to form translating dipoles. Under an applied drive, particles with the same Magnus force translate; however, particles with different or opposite Magnus force exhibit a drive-dependent decoupling transition. When the particles interact with a repulsive obstacle, they can form localized orbits with depinning or unwinding transitions under an applied drive. We examine the interaction of these particles with clusters or lines of obstacles and find that the particles can become trapped in orbits that encircle multiple obstacles. Under an ac drive, we observe a series of ratchet effects, including ratchet reversals, for particles interacting with a line of obstacles due to the formation of commensurate orbits. Lastly, in assemblies of particles with mixed Magnus forces of the same sign, we find that the particles with the largest Magnus force become localized in the center of the cluster, while for mixtures with opposite Magnus forces, the motion is dominated by transient local pairs or clusters, where the translating pairs can be regarded as a form of active matter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1979

Temperature, cloud structure, and dynamics of Venus middle atmosphere by infrared remote sensing from Pioneer Orbiter

Further results from the Venus Orbiter radiometric temperature experiment (VORTEX) on the Pioneer Orbiter are presented. These are used to characterize the three-dimensional temperature field, the cloud structure, and the dynamics of the 60- to 130-kilometer altitude region of the Venus atmosphere. One of the new discoveries is a 'dipole' structure at high latitudes, with two hot spots rotating around the pole, surrounded by banks of cold cloud.

Taylor, F. W.↗
NASA NTRS1993

Orbiting transmitter and antenna for spaceborne communications at ELF/VLF to submerged submarines

An orbital emplacement for the transmitter and the antenna of a communications link at ELF (30 to 300 Hz) and VLF (3 kHz to 30 kHz) to submerged submarines has been considered since the very inception of the space age. However, only recently has space technology reached a sufficient level of maturity for system designers to undertake serious studies of this link configuration. The optimistic outlook stems from recent space technology developments, such as the design and construction by NASA of long orbiting tethers, and the testing, onboard Shuttle Orbiter ATLANTIS, of the first spaceborne 20 km metal wire. This is known as the Tethered Satellite System-1 (TSS-1), a space mission that might be possibly followed by other flights, with tether lengths that could reach 100 km. Once deployed at a height of, say, 300 km, from a Shuttle Orbiter, or from another suitable platform, a long, thin tether aligns itself along the local vertical by virtue of the gradient of the Earth gravity field. If made of metal, the tether can function as a VED (Vertical Electric Dipole) transmitting antenna at ELF and VLF.

Bannister, P. R.↗