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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Tuning charge carrier dynamics through spacer cation functionalization in layered halide perovskites: an ab initio quantum dynamics study

Dion–Jacobson (DJ) phase two-dimensional (2D) hybrid halide perovskites are promising for environmentally stable optoelectronic device applications due to their attractive photophysical properties, including long charge carrier lifetime and partially suppressed non-radiative losses. However, the atomistic details of the structure–property relationship are severely limited, which substantially restricts the strategic materials designed for these layered halide perovskites (LHPs). Here, we combine nonadiabatic molecular dynamics and time-domain density functional theory to understand the effects of spacer cation functionalization on the ground and excited-state charge carrier dynamics in DJ phase LHPs. Our in-depth study reveals that the fluorination of spacer cations considerably restricts the thermal motions of LHPs at ambient conditions. The compact structure weakens the overall electron–phonon interactions and reduces the thermal fluctuations of the band edges in real-time. These dynamic modifications partially mitigate the non-radiative recombination, prolonging the lifetime of photogenerated charge carriers. The suppressed carrier loss mechanism strongly suggests that the fluorinated spacer cation-based LHPs would exhibit enhanced performance as optoelectronic materials. These systematic simulations of excited state carrier dynamics elaborate that chemically viable functionalization of the spacer cations is a robust approach to improve the photophysical properties of 2D halide perovskites strategically. These insights also guide us to propose a few potential strategies to design highly beneficial spacer cations of LHPs that can be introduced in next-generation optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ultraviolet photodissociation of gas-phase iron pentacarbonyl probed with ultrafast infrared spectroscopy

It is well known that ultraviolet photoexcitation of iron pentacarbonyl results in rapid loss of carbonyl ligands leading to the formation of coordinatively unsaturated iron carbonyl compounds. Here we employ ultrafast mid-infrared transient absorption spectroscopy to probe the photodissociation dynamics of gas-phase iron pentacarbonyl following ultraviolet excitation at 265 and 199 nm. After photoexcitation at 265 nm, our results show evidence for sequential dissociation of iron pentacarbonyl to form iron tricarbonyl via a short-lived iron tetracarbonyl intermediate. Photodissociation at 199 nm results in the prompt production of Fe(CO) 3 within 0.25 ps via several energetically accessible pathways. An additional 15 ps time constant extracted from the data is tentatively assigned to intersystem crossing to the triplet manifold of iron tricarbonyl or iron dicarbonyl. Mechanisms for formation of iron tetracarbonyl, iron tricarbonyl, and iron dicarbonyl are proposed and theoretically validated with one-dimensional cuts through the potential energy surface as well as bond dissociation energies. Ground state calculations are computed at the CCSD(T) level of theory and excited states are computed with EOM-EE-CCSD(dT).

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

Robustness of vortex-bound Majorana zero modes against correlated disorder

Here, we investigate the effect of correlated disorder on Majorana zero modes (MZMs) bound to magnetic vortices in two-dimensional topological superconductors. By starting from a lattice model of interacting fermions with a p x ±ip y superconducting ground state in the disorder-free limit, we use perturbation theory to describe the enhancement of the Majorana localization length at weak disorder and a self-consistent numerical solution to understand the breakdown of the MZMs at strong disorder. We find that correlated disorder has a much stronger effect on the MZMs than uncorrelated disorder and that it is most detrimental if the disorder correlation length ℓ is on the same order as the superconducting coherence length ξ. In contrast, MZMs can survive stronger disorder for ℓ $\ll$ξ as random variations cancel each other within the length scale of ξ, while an MZM may survive up to very strong disorder for ℓ$\gg$ξ if it is located in a favorable domain of the given disorder realization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Shock-induced metallization of polystyrene along the principal Hugoniot investigated by advanced thermal density functionals

To date, none of the ab-initio molecular dynamics simulations of polystyrene, often used as an ablator material in inertial confinement fusion targets, with the standard ground-state exchange-correlation (XC) functional in density-functional theory can satisfactorily agree with experiments in terms of reflectivity measurements. Here, we use recently developed thermal strongly constrained and appropriately normed Laplacian dependent meta-generalized gradient approximation XC density functional (T-SCAN-L) and thermal hybrid XC density functional (KDT0) to show that the inclusion of thermal and inhomogeneity effects is crucial for accurate prediction of structural evolution and corresponding insulator-metal transition (IMT) during shock compression. Optical reflectivity calculated as an indicator of IMT is in perfect accord with experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Correlation effects in magic-angle twisted bilayer graphene: An auxiliary-field quantum Monte Carlo study

Magic-angle twisted bilayer graphene (MATBG) presents a fascinating platform for investigating the effects of electron interactions in topological flat bands. The Bistritzer-MacDonald (BM) model provides a simplified quantitative description of the flat bands. Introducing long-range Coulomb interactions leads to an interacting BM (IBM) Hamiltonian, a momentum-space continuum description which offers a very natural starting point for many-body studies of MATBG. Accurate and reliable many-body computations in the IBM model are challenging, however, and have been limited mostly to special fillings or smaller lattice sizes. We employ a state-of-the-art auxiliary-field quantum Monte Carlo (AFQMC) method to study the IBM model, which constrains the sign problem to enable accurate treatment of large system sizes. We determine ground-state properties and quantify errors compared to mean-field theory calculations. Our calculations identify correlated metal states and their competition with the insulating Kramers intervalley-coherent state at both half-filling and charge neutrality. Additionally, we investigate one- and three-quarter fillings, and examine the effect of many-body corrections beyond single Slater determinant solutions. We discuss the effect that details of the IBM Hamiltonian have on the results, including different forms of double-counting corrections, and the need to establish and precisely specify many-body Hamiltonians to allow more direct and quantitative comparisons with experiments in MATBG. Published by the American Physical Society 2025

Xiao, Zhi-Yu (ORCID:0000000219531579)↗
DOE OSTI2025

Non-Abelian quasiparticles and topological superconductivity for the quantum information science

The research performed on this proposal lead to significant progress in understanding spectra of charge carrier holes in spin 3/2 valence bands in two-dimensional systems and topological phenomena in these systems; resulted in enhanced knowledge of topological excitations, such as Majorana fermions and parafermions in electron and hole systems; lead to new breakthroughs in understanding quantum Hall systems, which is an important breeding ground for topological excitations; contributed to understanding of several aspects of theory of spin-orbit interactions; and understanding of hybrid superconductor/semiconductor structures. Methods and techniques used or developed in the research were effective in achieving its results. Some of the developed methods have been used by the research community. The achieved results are beneficial for both theorists and experimentalists in condensed matter and related areas of research, developed knowledge is important for progress in quantum science and technology, and therefore is of benefit to the public.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1973

On the relationship between the growth and expansion phases of substorms and magnetospheric convection.

The definition of the growth and expansion phases of substorms is considered in terms of temporal sequences of magnetospheric convection. It is suggested that the definition of these phases should rest on magnetospheric convection theories and data because of the ambiguities in the interpretation of ground magnetometer records from which these concepts arose originally. Reviewed data are shown to offer strong evidence for the validity and usefulness of the concepts of substorm growth and expansion phases.

Mozer, F. S.↗
NASA NTRS1982

Application of strong fluctuation random medium theory to scattering of electromagnetic waves from a half-space of dielectric mixture

The strong fluctuation random medium theory is applied to calculate scattering from a half-space of dielectric mixture. The first and second moments of the fields are calculated, respectively, by using the bilocal and the distorted Born approximations, and the low frequency limit is taken. The singularity of the dyadic Green's function is taken into account. Expressions for the effective permittivity for the full space case are derived. It is shown that the derived result of the effect permittivity is identical to that of the Polder and van Santern mixing formula. The correlation function of the random medium is obtained by using simple physical arguments and is expressed in terms of the fractional volumes and particle sizes of the constituents of the mixture. Backscattering coefficients of a half-space dielectric mixture are also calculated. Numerical results of the effective permittivity and backscattering coefficients are illustrated using typical parameters encountered in microwave remote sensing of dry and wet snow. It is also shown that experimental data can be matched with the theory by using physical parameters of the medium as obtained from ground truth measurements.

Tsang, L.↗
NASA NTRS1982

Microstructure and particulate properties of the surfaces of Io and Ganymede - Comparison with other solar system bodies

The phase curves of Io and Ganymede between 0 and 40 deg solar phase angle have been compiled from Voyager photopolarimeter and ground-based observations. Modeling the data with the Lumme-Bowell theory made it possible to determine improved estimates of the surface texture and particulate properties. Accurate V-band zero-phase geometric albedos, phase integrals, and Bond albedos are also obtained. The properties of the particles on Io's surface appear to be different from those of other solar system objects whose surfaces are totally controlled by impact cratering processes. Sulfur and SO2 frost, previously identified by spectral analysis, seem to exist in a physical form not commonly found on earth. The agglomeration of volcanic ash into aggregates on Io's surface is postulated.

Pang, K. D.↗
NASA NTRS1985

Parameterization of Surface Fluxes in the VVR Fourth Order GCM

The Variable Vertical Resolution (VVR) option of the GLAS Fourth Order General Circulation Model (GCM) allows one to enhance the vertical resolution of the region of the atmosphere adjacent to the Earth's surface. This, in turn, makes it possible to compute turbulent surface fluxes of heat, momentum and moisture directly from the prognosticated properties of the lowest model layer by use of the Monin-Obukhov surface layer similarity theory. The similarity theory applies formally only to the constant flux surface layer which is but a few tens of meters deep. It is not practically feasible to work with a lowest GCM layer thin enough to satisfy these formal constraints. It is shown that at least under conditions of neutral stratification, the similarity theory can be extended beyond its formal limits. The theory still gives reasonable looking results, when the distance from the ground becomes as large as 150 m. It is not infeasible to run the VVR model with a lowest layer thickness on the order of 300 m (the center of the layer would then be 150 m above the Earth's surface), and so if one can prescribe similarity functions phi sub m (zeta) and phi sub h (zeta) to adequately describe the entire extended surface layer, the problem of surface flux parameterization is solved.

Helfand, H. M.↗
NASA NTRS1988

Exact image theory for the slab problem

Exact image theory, recently introduced for the exact solution of problems involving homogeneous half spaces and microstrip-like geometries, is developed here for the problem of homogeneous slab of isotropic dielectric and/or magnetic material in free space. Expressions for image sources, creating the exact reflected and transmitted fields, are given and their numerical evaluation is demonstrated. Nonradiating modes, guided by the slab and responsible for the loss of convergence of the image functions, are considered and extracted. The theory can be applied, for example, in an analysis of finite ground planes in microstrip antenna structures.

Lindell, I. V.↗
NASA NTRS1991

Discrete random media techniques for microwave modeling of vegetated terrain

Microwave remote sensing models of vegetated terrain are investigated. The problem is to determine canopy characteristics such as biomass, canopy height, and the moisture of the underlying soil. The report describes a discrete scatter model which has been employed to model backscatter in the active (radar) case and to model brightness temperature in the passive (radiometric) case. The acquisition of ground truth data is discussed, as well as the comparison of theory and experiment. The overall conclusion of the work has been that the discrete scatter model in conjunction with efficient scatter algorithms and the distorted Born approximation is a most appropriate methodology to use for modeling purposes in the microwave region.

Lang, Roger H.↗
NASA NTRS1995

Analysis of three-dimensional-cavity-backed aperture antennas using a Combined Finite Element Method/Method of Moments/Geometrical Theory of Diffraction technique

A combined finite element method (FEM) and method of moments (MoM) technique is presented to analyze the radiation characteristics of a cavity-fed aperture in three dimensions. Generalized feed modeling has been done using the modal expansion of fields in the feed structure. Numerical results for some feeding structures such as a rectangular waveguide, circular waveguide, and coaxial line are presented. The method also uses the geometrical theory of diffraction (GTD) to predict the effect of a finite ground plane on radiation characteristics. Input admittance calculations for open radiating structures such as a rectangular waveguide, a circular waveguide, and a coaxial line are shown. Numerical data for a coaxial-fed cavity with finite ground plane are verified with experimental data.

Reddy, C. J.↗
NASA NTRS2011

Getting around Antarctica: New High-Resolution Mappings of the Grounded and Freely-Floating Boundaries of the Antarctic Ice Sheet Created for the International Polar Year

Two ice-dynamic transitions of the Antarctic ice sheet - the boundary of grounded ice features and the freely-floating boundary - are mapped at 15-m resolution by participants of the International Polar Year project ASAID using customized software combining Landsat-7 imagery and ICESat/GLAS laser altimetry. The grounded ice boundary is 53 610 km long; 74% abuts to floating ice shelves or outlet glaciers, 19% is adjacent to open or sea-ice covered ocean, and 7% of the boundary ice terminates on land. The freely-floating boundary, called here the hydrostatic line, is the most landward position on ice shelves that expresses the full amplitude of oscillating ocean tides. It extends 27 521 km and is discontinuous. Positional (one-sigma) accuracies of the grounded ice boundary vary an order of magnitude ranging from +/- 52m for the land and open-ocean terminating segments to +/- 502m for the outlet glaciers. The hydrostatic line is less well positioned with errors over 2 km. Elevations along each line are selected from 6 candidate digital elevation models based on their agreement with ICESat elevation values and surface shape inferred from the Landsat imagery. Elevations along the hydrostatic line are converted to ice thicknesses by applying a firn-correction factor and a flotation criterion. BEDMAP-compiled data and other airborne data are compared to the ASAID elevations and ice thicknesses to arrive at quantitative (one-sigma) uncertainties of surface elevations of +/-3.6, +/-9.6, +/-11.4, +/-30 and +/-100m for five ASAID-assigned confidence levels. Over one-half of the surface elevations along the grounded ice boundary and over one-third of the hydrostatic line elevations are ranked in the highest two confidence categories. A comparison between ASAID-calculated ice shelf thicknesses and BEDMAP-compiled data indicate a thin-ice bias of 41.2+/-71.3m for the ASAID ice thicknesses. The relationship between the seaward offset of the hydrostatic line from the grounded ice boundary only weakly matches a prediction based on beam theory. The mapped products along with the customized software to generate them and a variety of intermediate products are available from the National Snow and Ice Data Center.

Bindschadler, R.↗
DOE OSTI2023

Dynamics of fractionalized mean-field theories: Consequences for Kitaev materials

There have been substantial recent efforts, both experimentally and theoretically, to find a material realization of the Kitaev spin liquid—the ground state of the exactly solvable Kitaev model on the honeycomb lattice. Candidate materials are now plentiful, but the presence of non-Kitaev terms makes comparison between theory and experiment challenging. Here, we rederive time-dependent Majorana mean-field theory and extend it to include quantum phase information, allowing the direct computation of the experimentally relevant dynamical spin-spin correlator, which reproduces exact results for the unperturbed model. In contrast to previous work, we find that small perturbations do not substantially alter the exact result, implying that α-RuCl 3 is perhaps farther from the Kitaev phase than originally thought. Our approach generalizes to any correlator and to any model where Majorana mean-field theory is a valid starting point.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Quantifying the phase diagram and Hamiltonian of S = 1/2 kagome antiferromagnets: bridging theory and experiment

Spin-1/2 kagome antiferromagnets are leading candidates for realizing quantum spin liquid (QSL) ground states. While QSL ground states are predicted for the pure Heisenberg model, understanding the robustness of the QSL to additional interactions that may be present in real materials is a forefront question in the field. Here we employ large-scale density-matrix renormalization group simulations to investigate the effects of next-nearest neighbor exchange couplings J 2 and Dzyaloshinskii-Moriya interactions D, which are relevant to understanding the prototypical kagome materials herbertsmithite and Zn-barlowite. By utilizing clusters as large as XC12 and extrapolating the results to the thermodynamic limit, we precisely delineate the scope of the QSL phase, which remains robust across an expanded parameter range of J 2 and D. Direct comparison of the simulated static and dynamic spin structure factors with inelastic neutron scattering reveals the parameter space of the Hamiltonians for herbertsmithite and Zn-barlowite, and, importantly, provides compelling evidence that both materials exist within the QSL phase. These results establish a powerful convergence of theory and experiment in this most elusive state of matter.

Jiang, Shengtao [SLAC National Accelerator Laborat↗
DOE OSTI2022

Reaching the equilibrium state of the frustrated triangular Ising magnet Ca 3 Co 2 O 6

Ca 3 Co 2 O 6 is a frustrated magnet consisting of a triangular arrangement of chains of Ising spins. It shows regular magnetization steps versus magnetic field every 1.2 T that are metastable with very slow dynamics. This has puzzled the community for many years and given rise to numerous potential theories. Here we approach the problem by seeking the elusive magnetic equilibrium state at T=2 K. To this end, we explore two approaches: (1) bypassing the slow dynamics produced by changing fields by instead field-cooling directly to the target temperature and (2) quantum annealing in transverse magnetic fields. While we observe no measurable effect of the quantum annealing in fields up to 7 T, which is likely due to the large Ising anisotropy of Co spins in this material, we find that for the field cooling in longitudinal fields we achieve the predicted equilibrium 1/3 magnetization. We perform Monte Carlo simulations of the ground state phase diagram and we also simulate the quantum annealing process and find good agreement between experiment and theory. Thus we present an investigation of the elusive ground state properties of the canonical frustrated triangular system Ca 3 Co 2 O 6 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1993

Reaction of O2(+)(X 2Pi sub g) with H2, D2, and HD - Guided ion beam studies, MO correlations, and statistical theory calculations

Guided ion-beam mass spectrometry is used to examined the reactions of vibrationally cold ground-state O2(+)(X 2Pi sub g) with H2, D2, and HD. The energy dependence of the absolute integral cross sections from thermal energy to over 4 eV are measured in the center-of-mass frame of reference. Results are also presented for internally excited O2(+) ions reacting with D2 and HD. The results are consistent with the dominant state being the a 4Pi sub u electronic state. The experimental excitation functions are analyzed in detail and interpreted by extending the molecular orbital correlation arguments of Mahan (1971) and by comparison with results of statistical phase space theory and with a theory that predicts a tight transition state.

Weber, M. E.↗