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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

HD 191939: Three Sub-Neptunes Transiting a Sun-like Star Only 54 pc Away

We present the discovery of three sub-Neptune-sized planets transiting the nearby and bright Sun-like star HD 191939 (TIC 269701147, TOI 1339), a K {sub s} = 7.18 mag G8 V dwarf at a distance of only 54 pc. We validate the planetary nature of the transit signals by combining 5 months of data from the Transiting Exoplanet Survey Satellite with follow-up ground-based photometry, archival optical images, radial velocities, and high angular resolution observations. The three sub-Neptunes have similar radii (R{sub b}=3.42{sub −0.11}{sup +0.11}, R{sub c}=3.23{sub −0.11}{sup +0.11}, and R{sub d}=3.16{sub −0.11}{sup +0.11} R{sub ⊕}), and their orbits are consistent with a stable, circular, and coplanar architecture near mean-motion resonances of 1:3 and 3:4 (P {sub b} = 8.88, P {sub c} = 28.58, and P {sub d} = 38.35 days). The HD 191939 system is an excellent candidate for precise mass determinations of the planets with high-resolution spectroscopy due to the host star’s brightness and low chromospheric activity. Moreover, the system’s compact and near-resonant nature can provide an independent way to measure planetary masses via transit timing variations while also enabling dynamical and evolutionary studies. Finally, as a promising target for multiwavelength transmission spectroscopy of all three planets’ atmospheres, HD 191939 can offer valuable insight into multiple sub-Neptunes born from a protoplanetary disk that may have resembled that of the early Sun.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Ligand-modified nanoparticle surfaces influence CO electroreduction selectivity

Improving the kinetics and selectivity of CO 2 /CO electroreduction to valuable multi-carbon products is a challenge for science and is a requirement for practical relevance. Here we develop a thiol-modified surface ligand strategy that promotes electrochemical CO-to-acetate. We explore a picture wherein nucleophilic interaction between the lone pairs of sulfur and the empty orbitals of reaction intermediates contributes to making the acetate pathway more energetically accessible. Density functional theory calculations and Raman spectroscopy suggest a mechanism where the nucleophilic interaction increases the sp 2 hybridization of CO (ad) , facilitating the rate-determining step, CO* to (CHO)*. We find that the ligands stabilize the (HOOC–CH 2 )* intermediate, a key intermediate in the acetate pathway. In-situ Raman spectroscopy shows shifts in C–O, Cu–C, and C–S vibrational frequencies that agree with a picture of surface ligand-intermediate interactions. A Faradaic efficiency of 70% is obtained on optimized thiol-capped Cu catalysts, with onset potentials 100 mV lower than in the case of reference Cu catalysts.

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

Engineering of flat bands and Dirac bands in two-dimensional covalent organic frameworks (COFs): relationships among molecular orbital symmetry, lattice symmetry, and electronic-structure characteristics

Two-dimensional covalent organic frameworks (2D-COFs), also referred to as 2D polymer networks, display unusual electronic-structure characteristics, which can significantly enrich and broaden the fields of electronics and spintronics. In this Focus article, the objective of this report is to lay the groundwork for the conceptual description of the fundamental relationships among the COF electronic structures, the symmetries of their 2D lattices, and the frontier molecular orbitals (MOs) of their core and linker components. We focus on monolayers of hexagonal COFs and use tight-binding model analyses to highlight the critical role of the frontier-MO symmetry, in addition to lattice symmetry, in determining the nature of the electronic bands near the Fermi level. We rationalize the intriguing feature that, when the core unit has degenerate highest occupied MOs [or lowest unoccupied MOs], the COF highest valence band [or lowest conduction band] is flat but degenerate with a dispersive band at a high-symmetry point of the Brillouin zone; the consequences of having such band characteristics are briefly described. Multi-layer and bulk 2D COFs are found to maintain the salient features of the monolayer electronic structures albeit with a reduced bandgap due to the interlayer coupling. This Focus article is thus meant to provide an effective framework for the engineering of flat and Dirac bands in 2D polymer networks.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Observation of Orbital-Selective Dual Modulations in an Anisotropic Antiferromagnetic Kagome Metal TbTi 3 ⁢Bi 4

Orbital selectivity is pivotal in dictating the phase diagrams of multiorbital systems, with prominent examples including the orbital-selective Mott phase and superconductivity. The intercalation of anisotropic layers represents an effective method for enhancing orbital selectivity and thereby shaping the low-energy physics of multiorbital systems. Despite its potential, related experimental studies, especially those elucidating the correlation between orbital selectivity and magnetism, remain limited. In this work, we systematically examine the interplay between orbital selectivity and magnetism in the newly discovered anisotropic kagome TbTi 3 ⁢Bi 4 single crystal, and report the coexistence of orbital-selective dual-band modulations (𝑞 1 ∼ 1/3⁢𝑎*, 𝑞 2 ∼ 0.28⁢𝑏*) within the antiferromagnetic (AFM) state. By combining soft x-ray and vacuum ultraviolet angle-resolved photoemission spectroscopy measurements, neutron powder diffraction, scanning tunneling microscopy, and density-functional-theory calculations, we identify these dual-band reconstructions as manifestations of the AFM order driven by a (approximately 1/3, 0.28, 0) nesting instability of the intercalated Tb 5⁢𝑑 𝑥⁢𝑧 orbitals. These orbital-selective modulations induce unusual momentum-dependent band folding and lead to the emergence of Dirac cones only at the $\bar{M}$ 1 point, signaling a topological phase transition in the AFM state. Importantly, the discovery of orbital-selective (approximately 1/3, 0.28, 0) AFM order offers crucial insights into the mechanism underlying the fractional magnetization plateau in this kagome AFM metal. Our findings not only underscore the essential role of both conducting and localized electrons in determining the magnetic orders of Ln⁢Ti 3 ⁢Bi 4 (Ln = lanthanide) kagome metals but also offer a pathway for manipulating magnetism through selective control of anisotropic electronic structures.

Zhang, Renjie [Shanghai Jiao Tong University (Chin↗
DOE OSTI2023

The Metal-weak Milky Way Stellar Disk Hidden in the Gaia–Sausage–Enceladus Debris: The APOGEE DR17 View

We have for the first time identified the early stellar disk in the Milky Way by using a combination of elemental abundances and kinematics. Using data from APOGEE DR17 and Gaia we select stars in the Mg–Mn–Al–Fe plane with elemental abundances indicative of an accreted origin and find stars with both halo-like and disk-like kinematics. The stars with halo-like kinematics lie along a lower sequence in [Mg/Fe], while the stars with disk-like kinematics lie along a higher sequence. Combined with astroseismic observations, we determine that the stars with halo-like kinematics are old, 9–11 Gyr, and that the more evolved stellar disk is about 1–2 Gyr younger. We show that the in situ fraction of stars on deeply bound orbits is not small, in fact the inner Galaxy likely harbors a genuine in situ population together with an accreted one. In addition, we show that the selection of the Gaia–Sausage–Enceladus in the E n -L z plane is not very robust. In fact, radically different selection criteria give almost identical elemental abundance signatures for the accreted stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Understanding the Electronic and Structural Effects in ORR Intermediate Binding on Anion‐Substituted Zirconia Surfaces

Abstract For oxygen reduction reaction (ORR), the surface adsorption energies of O and OH* intermediates are key descriptors for catalytic activity. In this work, we investigate anion‐substituted zirconia catalyst surfaces and determine that adsorption energies of O and OH* intermediates is governed by both structural and electronic effects. When the adsorption energies are not influenced by the structural effects of the catalyst surface, they exhibit a linear correlation with integrated crystal orbital Hamiltonian population (ICOHP) of the adsorbate‐surface bond. The influence of structural effects, due to the re‐optimisation slab geometry after adsorption of intermediate species, leads to stronger adsorption of intermediates. Our calculations show that there is a change in the bond order to accommodate the incoming adsorbate species which leads to stronger adsorption when both structural and electronic effects influence the adsorption phenomena. The insights into the catalyst‐adsorbate interactions can guide the design of future ORR catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Characterizing the multi-dimensional reaction dynamics of dihalomethanes using XUV-induced Coulomb explosion imaging

Site-selective probing of iodine 4d orbitals at 13.1 nm was used to characterize the photolysis of CH 2 I 2 and CH 2 BrI initiated at 202.5 nm. Time-dependent fragment ion momenta were recorded using Coulomb explosion imaging mass spectrometry and used to determine the structural dynamics of the dissociating molecules. Correlations between these fragment momenta, as well as the onset times of electron transfer reactions between them, indicate that each molecule can undergo neutral three-body photolysis. For CH 2 I 2 , the structural evolution of the neutral molecule was simultaneously characterized along the C–I and I–C–I coordinates, demonstrating the sensitivity of these measurements to nuclear motion along multiple degrees of freedom.

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

Interfacial Dzyaloshinskii-Moriya interaction of antiferromagnetic materials

The interface between a ferromagnet (FM) or antiferromagnet (AFM) and a heavy metal (HM) results in an antisymmetric exchange interaction known as the interfacial Dzyaloshinskii-Moriya interaction (iDMI) which favors non-collinear spin configurations. The iDMI is responsible for stabilizing noncollinear spin textures such as skyrmions in materials with bulk inversion symmetry. Interfacial DMI values have been previously determined theoretically and experimentally for FM/HM interfaces, and, in this work, they are calculated for the metallic AFM MnPt and the insulating AFM NiO. The heavy metals considered are W, Re, and Au. Values for the iDMI, exchange, and anisotropy constants are determined for different AFM and HM thicknesses. The iDMI values of the MnPt heterolayers are comparable to those of the common FM materials, and those of NiO are lower. In few-layer films of (001) MnPt, the high spin orbit coupling of the Pt layers can give rise to a small DMI in the absence of a HM layer.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Compact star-field sensor (SFS)

A compact SFS may can be deployed in small space vehicles. The SFS may have a small size, weight, and low power requirements. The hardware, software, catalogs, and calibration algorithm of the SFS provide highly accurate attitude information that can be used for pointing. For instance, accurate attitude determination may be provided that supports pointing of a deployable high gain helical antenna. A full “lost in space” attitude solution, accurate to about an arcminute, may be accomplished in under a minute. The SFS may be fully reprogrammable on orbit, allowing continued algorithm development and deployment after launch.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Smaller than Expected Bright-spot Offsets in Spitzer Phase Curves of the Hot Jupiter Qatar-1b

We present Spitzer full-orbit thermal phase curves of the hot Jupiter Qatar-1b, a planet with the same equilibrium temperature—and intermediate surface gravity and orbital period—as the well-studied planets HD 209458b and WASP-43b. We measure secondary eclipse depths of 0.21 ± 0.02% at 3.6 μm and 0.30 ± 0.02% at 4.5 μm, corresponding to dayside brightness temperatures of 1542{sub −31}{sup +32} K and 1557{sub −36}{sup +35} K, respectively, consistent with a vertically isothermal dayside. The respective nightside brightness temperatures are 1117{sub −71}{sup +76} and 1167{sub −74}{sup +69} K, in line with a trend that hot Jupiters all have similar nightside temperatures. We infer a Bond albedo of 0.12{sub −0.16}{sup +0.14} and a moderate day–night heat recirculation efficiency, similar to HD 209458b. General circulation models for HD 209458b and WASP-43b predict that their bright spots should be shifted east of the substellar point by tens of degrees, and these predictions were previously confirmed with Spitzer full-orbit phase curve observations. The phase curves of Qatar-1b are likewise expected to exhibit eastward offsets. Instead, the observed phase curves are consistent with no offset: 11° ± 7° at 3.6 μm and −4° ± 7° at 4.5 μm. The discrepancy in circulation patterns between these three otherwise similar planets points to the importance of secondary parameters like rotation rate and surface gravity, and the presence or absence of clouds, in determining atmospheric conditions on hot Jupiters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Matter-wave stripe solitons induced by helicoidal spin–orbit coupling

Highlights: • Four kinds of exact stripe soliton solutions in Bose–Einstein condensates with helicoidal spin–orbit coupling (SOC) are represented. • The influence of helicoidal SOC on the structure of stripe solitons are described in detail. • The corresponding spin polarization is expressed on the Bloch sphere. • The formation mechanism of stripe solitons and the interaction properties of moving stripe solitons are discussed. We present the exact analytical solution of stripe solitons on different backgrounds in Bose–Einstein condensates with helicoidal spin–orbit coupling (SOC). They are divided into two categories, one is stationary stripe soliton on zero background or period-wave background, the other is moving stripe soliton on zero background or plane-wave background. The period of stripe is determined by both strength and frequency of helicoidal SOC, and the oscillation amplitude of stripe is adjustable in the case of fixed total density. The corresponding spin polarization is expressed on Bloch sphere. For stationary soliton, the spin density vector take values in three directions, which is different from the Rashba–Dresslhaus coupling scheme. The spin density vectors display more complicated spatial distribution for moving stripe solitons. Meanwhile, the formation mechanism of stripe soliton and the interaction properties of moving stripe solitons are discussed. Our work enhances the understanding of stripe solitons, and is helpful for the observation of stripe phase.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Bond Dissociation Energies of the Actinide Halides AnX, An = Ac–Lr and X = F–I, Utilizing Relativistic Composite Coupled Cluster Approaches

Bond dissociation energies (BDEs) have been calculated for the set of actinide halides AnX with An=Ac, Pa, and Np-Lr and X=F-I. Two composite thermochemistry methods based on the Feller-Peterson-Dixon (FPD) approach have been utilized, one involving spinor-based relativistic CCSD(T) calculations where spin-orbit (SO) was included at the orbital level and another using scalar relativistic CCSD(T) with a posteriori SO contributions based on 2-component multireference configuration interaction calculations. The method that was chosen for a given actinide halide was based on which representation yielded the best single determinant reference determinant for the coupled cluster calculation. The spinor-based method was chosen for all cases except for AmX, CmX, and BkX. Both composite approaches included contributions accounting for basis set truncation, outer-core correlation, the Gaunt interaction, and QED. The scalar FPD results, as well as the spinor-based calculations for AcF, also included higher order electron correlation up through CCSDT(Q). In addition to BDEs, CCSD(T) equilibrium bond lengths, harmonic frequencies, and vibrational anharmonicity constants are reported for all species. Last, the FPD BDEs for the fluorides were used to confirm the trend across the actinide series previously predicted by Gibson using bonding models based atomic promotion energies that provide a single 6d electron for bonding. In particular the local minimum in the BDEs at AmF is confirmed in the present calculations. Furthermore, the BDEs for LrX are predicted to be slightly larger than those of AcX, making them the largest in the actinide halide series.

Actinides↗
DOE OSTI2022

Tidal disruption of solitons in self-interacting ultralight axion dark matter

We report ultralight axions (ULAs) are promising dark matter candidates that can have a distinct impact on the formation and evolution of structure on nonlinear scales relative to the cold, collisionless dark matter (CDM) paradigm. However, most studies of structure formation in ULA models do not include the effects of self-interactions, which are expected to arise generically. Here, we study how the tidal evolution of solitons is affected by ULA self-interaction strength and sign. Specifically, using the pseudospectral solver UltraDark.jl, we simulate the tidal disruption of self-interacting solitonic cores as they orbit a 10 11 M ⊙ Navarro-Frenk-White CDM host halo potential for a range of orbital parameters, assuming a fiducial ULA particle mass of 10 -22 eV . We find that repulsive (attractive) self-interactions significantly accelerate (decelerate) soliton tidal disruption. We also identify a degeneracy between the self-interaction strength and soliton mass that determines the efficiency of tidal disruption, such that disruption timescales are affected at the ~ 50 % level for variations in the dimensionless ULA self-coupling from λ = -10 -92 to λ = 10 -92 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Axial Asymmetry Studies in Gaia Data Release 2 Yield the Pattern Speed of the Galactic Bar

Our recent studies of axial-symmetry breaking in the nearby ($d <3 \,{\rm kpc}$) star counts are sensitive to the distortions of stellar orbits perpendicular and parallel to the orientation of the bar just within and beyond the outer Lindblad resonance (OLR) radius. Using the location of the sign flip in the left-right asymmetry in stars counts about the anticenter line to determine the OLR radius $R_{\rm OLR}$, and treating the bar as if it were a weakly non-axisymmetric effect, we use $R_{\rm OLR}$ and recent measurements of the Galactic rotation curve and the Sun-Galactic-center distance $R_{0}$ to determine the pattern speed $\Omega_{\rm p}$ of the Galactic bar, as well as the Galactic corotation radius $R_{\rm CR}$. After removing the effect of the Large and Small Magellanic clouds from our asymmetry measurement, we find that $R_{\rm OLR}=(0.96 \pm 0.03)R_0 = 7.85 \pm 0.25 \ \rm kpc$, $\Omega_{\rm p} = 49.3 \pm 2.2 \ \rm km \ s^{-1} \ kpc^{-1}$, $R_{\rm CR}=(0.58 \pm 0.04)R_0 = 4.76 \pm 0.27 \ \rm kpc$, revealing, as we shall show, that the Milky Way's bar is likely both weak and fast, though we also note possible evidence for non-steady-state effects in the bar region.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Perspective: Magnon-magnon coupling in hybrid magnonics

The internal coupling of magnetic excitations (magnons) with themselves has created a new research sub-field in hybrid magnonics, i.e., magnon-magnon coupling, which focuses on materials discovery and engineering for probing and controlling magnons in a coherent manner. This is enabled by, one, the abundant mechanisms of introducing magnetic interactions, with examples of exchange coupling, dipolar coupling, Ruderman–Kittel–Kasuya–Yosida (RKKY) coupling, and Dzyaloshinskii–Moriya interaction (DMI) coupling, and two, the vast knowledge of how to control magnon band structure, including field and wavelength dependences of frequencies, for determining the degeneracy of magnon modes with different symmetries. In particular, we discuss how magnon-magnon coupling is implemented in various materials systems, with examples of magnetic bilayers, synthetic antiferromagnets, nanomagnetic arrays, layered van der Waals magnets, and (DMI spin-orbit torque materials) in magnetic multilayers. Here, we then introduce new concept of applications for these hybrid magnonic materials systems, with examples of frequency up/down conversion and magnon-exciton coupling, and discuss what properties are desired for achieving those applications.

Materials science↗
DOE OSTI2025

Electronic structures and pseudogap nature of the strongly correlated Kondo semimetals and insulators CeNiSn and CeRhX(X=As, Sb)

Employing temperature (T)-dependent angle-resolved photoemission spectroscopy (ARPES) near the Ce 4d absorption edge, we have investigated the electronic structures of the strongly correlated Kondo insulators (KIs) and/or Kondo semimetals of CeNiSn and CeRhX (X=As, Sb), which also belong to potential topological KIs (TKIs). Good agreement is found between the Fermi surfaces (FSs) measured at the Ce 4d→4f on resonance and those calculated and unfolded into the Ce-only Brillouin zone, supporting the crucial Ce 4f contribution to the Fermi-edge states in them. While the FSs of CeRhSb and CeNiSn are similar to each other, they are quite different from those of CeRhAs, which is understood to originate from the semimetallic Kondo ground states of CeNiSn and CeRhSb in contrast to the insulating Kondo ground state of CeRhAs. T-dependent ARPES demonstrates the existence of the Kondo resonance above the Fermi level (EF) and its T-driven decoherence in CeNiSn and CeRhSb, and the existence of the Ce 4f Kondo-like peak well below EF with a pseudogap in CeRhAs. With increasing T, the tail of the Kondo resonance in CeNiSn and CeRhSb loses its coherence, whereas the Ce 4f Kondo-like peak in CeRhAs persists up to T≥200 K. The Kondo temperatures (TKs) are estimated via the analysis of T-dependent ARPES, yielding TK≈80 K (CeNiSn), TK≈180 K (CeRhSb), and TK≫200 K (CeRhAs). High-resolution, low-T ARPES confirms the Kondo resonance just above EF in CeNiSn and CeRhSb Kondo semimetals and the KI ground state of CeRhAs with a pseudogap of Δ≈30 meV, demonstrating the importance of the coherent Kondo states in determining their potential topological properties. The differences in the T-dependent ARPES of CeNiSn and CeRhSb suggest the weaker f-c hybridization in CeNiSn than in CeRhSb (c: conduction electron), which is likely due to the more localized Ni 3d orbitals than the delocalized Rh 4d orbitals. The differences between the T-dependent ARPES of CeNiSn/CeRhSb Kondo semimetals and those of CeRhAs Kondo insulator are likely due to the smaller volume of CeRhAs than those of CeNiSn/CeRhSb.

Kang, J-S↗
DOE OSTI2021

Control of plasmons in doped topological insulators via basis atoms

Collective excitations in topologically nontrivial systems have attracted considerable attention in recent years. Here we study plasmons in the Su-Schrieffer-Heeger model whose low-energy electronic band is only partially filled, such that the system is metallic. Using the random phase approximation, we calculate the intra- and interband polarization functions and determine the bulk plasmonic dispersion from the dielectric function. In this work, we find that the sublattice basis states strongly affect the polarization functions and therefore control the system’s plasmonic excitations. By varying the real-space separation of these local orbitals, one can thus selectively enhance or suppress the plasmonic energies via a tunable trade-off between intraband and interband screening processes. Specifically, this mechanism can be used to stabilize undamped high energy plasmons that have already been reported in related models. We propose scenarios on how to control and observe these effects in experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Evolution of low-lying M1 modes in germanium isotopes

Magnetic dipole strength functions are determined for the series of germanium isotopes from N=Z=32 to N = 48 on the basis of a large number of transition strengths calculated within the shell model. The evolution of the strength with increasing neutron number in the 1g 9/2 orbital is analyzed. A bimodal structure comprising an enhancement toward low transition energy and a resonance in the region of the scissors mode is identified. The low-energy enhancement is strongest near closed shells, in particular at the almost completely filled 1g 9/2 orbital, while the scissorslike resonance is most pronounced in the middle of the open shell, which correlates with the magnitude of the also deduced electric quadrupole transition strengths. The results are consistent with previous findings for the shorter series of iron isotopes and prove the occurrence and correlation of the two low-lying magnetic dipole modes as a global structural feature.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗