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At least 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Exploring nonlinear Rashba effect and spin Hall conductivity in Janus MXenes W 2 ⁢CO ⁢𝑋 (𝑋=S, Se, Te)

Rashba spin-orbit coupling (RSOC) facilitates spin manipulation without relying on an external magnetic field, opening up exciting possibilities for advanced spintronic devices. In this paper, we examine the effects of crystal momentum (𝑘) nonlinearity and anisotropy on the conventional Rashba effect, with a particular focus on their impact on the spin Hall conductivity (SHC) in a newly predicted family of 2D Janus materials, W 2 ⁢CO⁢𝑋 (𝑋 =S, Se, Te). Using first-principles density functional theory calculations, we confirm the dynamical and mechanical stability of the studied 2D materials. Strikingly, this materials family exhibits pronounced nonlinear Rashba spin splitting at the Γ point of Brillouin zone near the Fermi level, which cannot be adequately described by the linear-𝑘 Rashba model. Therefore, third-order momentum contributions (𝑘 3 ) must be incorporated into the Rashba Hamiltonian. Our analysis reveals that among the studied systems, W 2 ⁢COS exhibits the highest 𝑘 3 contribution of −45.9 eV Å 3 , despite having the lowest linear Rashba constant. Here, a detailed analysis of electronic structure reveals topologically nontrivial behavior in these 2D materials, yielding sizable SHC that is primarily governed by the nonlinear Rashba effect. Notably, these materials also exhibit large spin Hall angle (0.018–2.5 at E 𝐹 ), which is comparable to that of in bulk topological insulators like Bi 2 ⁢Se 3 and Bi 2 ⁢Te 3 , and surpassing those in narrow bandgap bulk semiconductors GeTe and SnTe, as well as heavy metals such as Pt. Sizable SHC, large spin Hall angles, and the ability to tune SHC via electric fields without altering the topological properties, rooted in the crystal field splitting, underscore the potential of these materials for spintronic applications.

Electronic structure↗
DOE OSTI2023

Rise and fall of Mott insulating gaps in YNiO 3 paramagnets as a reflection of symmetry breaking and remaking

The YNiO 3 nickelate is a paradigm d-electron oxide that manifests the intriguing temperature-mediated sequence of three phases transitions from (i) magnetically ordered insulator to (ii) paramagnetic (PM) insulator and then to (iii) PM metal. Such phenomena raised the question of the nature of the association of magnetism and structural symmetry breaking with the appearance in (i) and (ii) and disappearance in (iii) of insulating band gaps. It is demonstrated here that first-principles mean-field–like density-functional theory (DFT), driven by molecular dynamics temperature evolution, can describe not only the origin of the magnetically long-range ordered insulating phase (i), but also the creation of an insulating paramagnet (ii) that lacks spin- long-range order, and of a metallic paramagnet (iii) as temperature rises. This approach provides the patterns of structural and magnetic symmetry breaking at different temperatures, in parallel with band gaps obtained when the evolving geometries are used as input to DFT electronic band-structure calculations. This disentangles the complex interplay among spin, charge, and orbital degrees of freedom. Analysis shows that the success in describing the rise and fall of the insulating band gaps along the phase transition sequence is enabled by allowing sufficient flexibility in describing diverse local structural and magnetic motifs as input to DFT. This entails the use of sufficiently large supercells that allow expressing structural disproportionation of octahedra, as well as a description of PM phases as a distribution of local magnetic moments (rather than using a single averaged moment). It appears that the historic dismissal of mean-field–like DFT as being unable to describe such Mott-like transitions was premature, as it was based on consideration of averaged crystallographic unit cells, a description that washes out local symmetry-breaking motifs. The magnetically ordered insulating YNiO 3 phase (i) and the PM insulating phase (ii) result in DFT from allowing symmetry breaking, evident already by considering the athermal internal energy. In contrast, the PM metallic phase (iii) is formed thermally by smearing out thus weakening symmetry breaking. Analysis of snapshots of the different forms of structural vs magnetic symmetry breaking shows that only the loss of the polymorphous distribution of magnetic moments existing in (ii) causes the fall of the band gap, resulting in the metallic state in (iii). Finally, the interesting conclusion is that such a description of the rise [in phases (i) and (ii)] and fall [in phase (iii)] of the insulating gap does not rely on the traditional Mott-like strong correlation understanding, but on breaking and remaking of magnetic and structural symmetries reflected in energy lowering.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Highly Concentrated Electrolytes: Electrochemical and Physicochemical Characteristics of LiPF 6 in Propylene Carbonate Solutions

Highly concentrated electrolytes (HCEs) based on LiPF 6 in propylene carbonate (PC) have been examined as lithium-ion battery electrolytes. These HCEs have lower ionic conductivities and higher viscosities than ethylene carbonate (EC) electrolytes with 1.2 M LiPF 6 , but they have higher Li + ion transference numbers. Electrochemical cycling behaviour of LiNi 0.8 Co 0.015 Al 0.05 O 2 //graphite cells with 3.2 M LiPF 6 in PC resembles that of cells with EC-based electrolytes; the HCE cells have higher impedance, which can be lowered by increasing test temperature. By employing Raman and infrared spectroscopy, combined with density functional theory and ab initio molecular dynamics simulations, we reveal that the Li + solvation structure and speciation are key factors that determine cell performance. Two distinct regimes are observed as a function of salt concentration—in the conventional regime, the solvation number (SN) is mostly constant, while in the HCE regime it decreases linearly. Graphite exfoliation is suppressed only at very high salt concentrations ( > 2.4 M), where [ PC ] free /[Li + ] < 1 and P F 6 − f r e e > P C f r e e . Results from the Advanced Electrolyte Model indicate that Li + desolvation improves at higher LiPF 6 concentrations, thereby mitigating PC co-intercalation into the graphite. However, Li + ion transport is hindered in the HCEs, which increases impedance at both the oxide-positive and graphite-negative electrodes.

25 ENERGY STORAGE↗
DOE OSTI2022

First Principles Determination of the Potential-of-Zero-Charge in an Alumina-Coated Aluminum/Water Interface Model for Corrosion Applications

The surfaces of most metals immersed in aqueous electrolytes have a several-nanometer-thick oxide/hydroxide surface layer. This gives rise to the existence of both metal|oxide and oxide|liquid electrotlyte interfaces, and makes it challenging to correlate atomic length-scale structures with electrochemical properties such the potential-of-zero-charge (PZC). The PZC has been shown to be correlated the onset potential for pitting corrosion. Here, we conduct large-scale Density Functional Theory and ab initio molecular dynamics to calculate the PZC of a Al(111)| γ -Al 2 O 3 (110)| water double-interface model within the context of aluminum corrosion. By partitioning the multiple interfaces involved into binary components with additive contributions to the overall work function and voltage, we predict the PZC to be -1.53 V vs SHE for this model. Furthermore, we calculate the orbital energy levels of defects like oxygen vacancies in the oxide, which are critical parameters in theories associated with pitting corrosion. We predict that the Fermi level at the PZC lies above the impurity defect levels of the oxygen vacancies, which are therefore uncharged at the PZC. From the PZC estimate, we predict the voltage needed to create oxygen vacancies with net positive charges within a flatband approximation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

High-Temperature Thermodynamics Modeling of Graphite

We present high-temperature thermodynamic properties for graphite from first-principles anharmonic theory. The ab initio electronic structure is obtained from density-functional theory coupled to a lattice dynamics method that is used to model anharmonic lattice vibrations. This combined approach produces free energies and specific heats for graphite that compare well with available experiments and results from models that empirically represent experimental data, such as CALPHAD. We show that anharmonic theory for the phonons is essential for accurate thermodynamic quantities above about 1000 K.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Inter-Oligomer Interaction Influence on Photoluminescence in Cis-Polyacetylene Semiconductor Materials

Semiconducting conjugated polymers (CPs) are pivotal in advancing organic electronics, offering tunable properties for solar cells and field-effect transistors. Here, we carry out first-principle calculations to study individual cis-polyacetylene (cis-PA) oligomers and their ensembles. The ground electronic structures are obtained using density functional theory (DFT), and excited state dynamics are explored by computing nonadiabatic couplings (NACs) between electronic and nuclear degrees of freedom. We compute the nonradiative relaxation of charge carriers and photoluminescence (PL) using the Redfield theory. Our findings show that electrons relax faster than holes. The ensemble of oligomers shows faster relaxation compared to the single oligomer. The calculated PL spectra show features from both interband and intraband transitions. The ensemble shows broader line widths, redshift of transition energies, and lower intensities compared to the single oligomer. This comparative study suggests that the dispersion forces and orbital hybridizations between chains are the leading contributors to the variation in PL. It provides insights into the fundamental behaviors of CPs and the molecular-level understanding for the design of more efficient optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1972

A global empirical model of thermospheric composition based on OGO-6 mass spectrometer measurements

The analysis of composition measurements made with the neutral mass spectrometer aboard the OGO-6 satellite leads to the following conclusions. The measured atomic oxygen densities are generally in good agreement with those deduced from drag. The molecular nitrogen densities in the annual and semiannual variations depart significantly from those predicted by drag models and suggest similar departures for exospheric temperatures. The helium densities generally tend to vary in an inverse manner to the nitrogen densities. These composition changes are consistent with dynamical processes associated with the global circulation in the thermosphere.

Hedin, A. E.↗
NASA NTRS1974

Titan atmosphere models, 1973

The composition and structure of the atmosphere of Titan, based on theory and on spectroscopic and infrared data, is reviewed for the development of numerical engineering models. Light, nominal, and heavy atmospheres are described and tabulated, and their profiles of radius, temperature, pressure, and density are illustrated. Corresponding descriptions of atmospheric dynamics, condensates and surfaces are outlined.

Divine, N.↗
NASA NTRS1984

Assessment of Galileo modal test results for mathematical model verification

The modal test program for the Galileo Spacecraft was completed at the Jet Propulsion Laboratory in the summer of 1983. The multiple sine dwell method was used for the baseline test. The Galileo Spacecraft is a rather complex 2433 kg structure made of a central core on which seven major appendages representing 30 percent of the total mass are attached, resulting in a high modal density structure. The test revealed a strong nonlinearity in several major modes. This nonlinearity discovered in the course of the test necessitated running additional tests at the unusually high response levels of up to about 21 g. The high levels of response were required to obtain a model verification valid at the level of loads for which the spacecraft was designed. Because of the high modal density and the nonlinearity, correlation between the dynamic mathematical model and the test results becomes a difficult task. Significant changes in the pre-test analytical model are necessary to establish confidence in the upgraded analytical model used for the final load verification. This verification, using a test verified model, is required by NASA to fly the Galileo Spacecraft on the Shuttle/Centaur launch vehicle in 1986.

Trubert, M.↗
NASA NTRS1984

Titan

It is pointed out that Titan, which is the second largest satellite in the solar system, is considerably larger than Mercury. It is made unique by its dense atmosphere, which consists mainly of nitrogen, although a substantial component of methane is present. The basic properties of Titan are summarized in a table. Many of the data were obtained during the close pass of Voyager 1 in November 1980. The atmospheric temperature decreases from its surface value of 94 K at a pressure of 1500 mbar to a minimum of 71 K at a height of 42 km and a pressure of 128 mbar. Details of atmospheric composition and thermal structure are discussed, taking into account chemical identifications and abundances, the vertical temperature structure, the horizontal temperature and opacity structure, and the radiative equilibrium. The upper atmosphere composition and temperature is considered along with the properties of aerosols, and meteorology and atmospheric dynamics. Titan's interior has an average density of 1.88 g per cu cm. Attention is given to Titan's surface and interior, and its formation.

Hunten, D. M.↗
NASA NTRS1985

Vortex modeling of single and multiple dilution jet mixing in a crossflow

An analytical model for the behavior of normally injected jets in a crossflow is developed and applied to fluids of differing densities. Central to the model are the dynamics of the vortex pair structure associated with the local jet cross-section and the entrainment of crossflow by jet fluid. Two specific cases are modeled: one involving a single dilution jet in a crossflow, in which trajectories are found to scale primarily with jet-to-crossflow momentum ratio, and the other involving a series of spanwise jets injected into a crossflow, which indicates scaling with momentum ratio and with the spacing-to-orifice-diameter ratio. In the case of multiple jet penetration, however, merging of the jets into an approximately two-dimensional jet downstream of injection is observed for low spacing-to-diameter ratios.

Karagozian, A. R.↗
NASA NTRS1985

Diagnostics of solar and astrophysical plasmas - Dependent on autoionization phenomena

The application of autoionization calculations to problems in solar and astrophysical plasma diagnostics is discussed. Attention is given to space plasmas having high spectral resolution, particularly in the wavelength region between about 300 and 1100 A. It is shown that atomic resonance data can be used to calculate many of the spectral line intensities in solar plasmas in order to obtain information concerning the physical properties of the emitting gas, including temperature, density, ionization balance, and atmospheric structure and dynamics. Recent spectral observations of nonsolar plasmas are also discussed. A list of the major high-resolution astrophysical plasma spectrometers and spectrographs is provided.

Doschek, G. A.↗
NASA NTRS1986

Vibration of a large space beam under gravity effect

Future space structures will have a low mass density and high flexibility, with ground test dynamic behavior differing significantly from that in zero-G orbit. Attention is presently given to the vibration behavior of a beam deformed by its own weight; the results obtained by the differential equations for both the static and dynamic responses of a large, simply supported beam, which are derived and solved analytically, allow ground test experiment measurements to be used for orbital dynamic characteristics verification efforts.

Shih, C.-F.↗
NASA NTRS1987

Response of stiffened panels for applications to acoustic fatigue

The surface protection systems of aerospace and aircraft structures are often constructed from discretely stiffened panels. This paper presents an analytical study on dynamic stress response of these structures to random surface flow and acoustic loads. To account for aerodynamic heating of high speed flow, thermal effects are included in the structural model. A generalized transfer matrix procedure is developed to obtain the required dynamic response solutions. Numerical results include spectral densities of stress, response root mean square values and fatigue damage for a variety of loading and thermal conditions.

Vaicaitis, R.↗
NASA NTRS1988

Numerical simulations of thermal-chemical instabilities at the core-mantle boundary

Numerical simulations of thermal-chemical instabilities in the D-double-prime layer at the core-mantle boundary are presented which show that strong lateral heterogeneities in the composition and density fields can be initiated and maintained dynamically if there is continuous replenishment of material from subduced slabs coming from the upper mantle. These chemical instabilities have a tendency to migrate laterally and may help to support core-mantle boundary topography with short and long wavelengths. The thermal-chemical flows produce a relatively stagnant D-double-prime layer with strong lateral and temporal variations in basal heat flux, which gives rise to thermal core-mantle interactions influencing the geodynamo.

Hansen, Ulrich↗
NASA NTRS1988

Case study of polar cap scintillation modeling using DE 2 irregularity measurements at 800 km

High-resolution in situ Dynamics Explorer 2 data on thermal plasma densities are used here to study the small-scale irregularity structure of the F layer patches. It is shown that spatially discrete density structures associated with polar cap patches can be detected fairly high in the topside by an in situ irregularity sensor and that they correspond to temporally discrete scintillation patches. It is also shown that it is possible to model phase and amplitude scintillation occurrence from a knowledge of irregularity amplitude at a satellite altitude of about 800 km provided that independent measurements of the peak density and scale height of the F region are available.

Basu, Sunanda↗
NASA NTRS1989

Distribution of dust in W31 complex

W31 is a H II region/molecular cloud complex in the galactic plane at a distance of 6 Kpc. This complex consists of two prominent radio continuum sources (G10.2-0.3 and G10.3-0.1) representing H II regions. An extended region covering both these H II regions was mapped in the Far IR (FIR) using the TIFR 1 m balloon-borne telescope with an angular resolution of approx. 1 min and a dynamic range of 100. The resulting flux density distribution at an effective wavelength of 160 microns is presented. The coadded IRAS survey scan data at 60 and 100 microns were deconvolved using a maximum entropy method to generate the flux density maps of the same region. These 60 and 100 micron maps are given and are briefly discussed.

Ghosh, Swarna Kanti↗