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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Field-tuned ferroquadrupolar quantum phase transition in the insulator TmVO 4

We report results of low-temperature heat-capacity, magnetocaloric-effect, and neutron-diffraction measurements of TmVO 4 , an insulator that undergoes a continuous ferroquadrupolar phase transition associated with local partially filled 4 f orbitals of the thulium (Tm 3 + ) ions. The ferroquadrupolar transition, a realization of Ising nematicity, can be tuned to a quantum critical point by using a magnetic field oriented along the c axis of the tetragonal crystal lattice, which acts as an effective transverse field for the Ising-nematic order. In small magnetic fields, the thermal phase transition can be well described by using a semiclassical mean-field treatment of the transverse-field Ising model. However, in higher magnetic fields, closer to the field-tuned quantum phase transition, subtle deviations from this semiclassical behavior are observed, which are consistent with expectations of quantum fluctuations. Although the phase transition is driven by the local 4 f degrees of freedom, the crystal lattice still plays a crucial role, both in terms of mediating the interactions between the local quadrupoles and in determining the critical scaling exponents, even though the phase transition itself can be described via mean field. In particular, bilinear coupling of the nematic order parameter to acoustic phonons changes the spatial and temporal fluctuations of the former in a fundamental way, resulting in different critical behavior of the nematic transverse-field Ising model, as compared to the usual case of the magnetic transverse-field Ising model. Our results establish TmVO 4 as a model material and electronic nematicity as a paradigmatic example for quantum criticality in insulators.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Missing pieces to modeling the Arctic-Boreal puzzle

NASA has launched the decade-long Arctic-Boreal Vulnerability Experiment (ABoVE). While the initial phases focus on field and airborne data collection, early integration with modeling activities is important to benefit future modeling syntheses. We compiled feedback from ecosystem modeling teams on key data needs, which encompass carbon biogeochemistry, vegetation, permafrost, hydrology, and disturbance dynamics. A suite of variables was identified as part of this activity with a critical requirement that they are collected concurrently and representatively over space and time. Furthermore, individual projects in ABoVE may not capture all these needs, and thus there is both demand and opportunity for the augmentation of field observations, and synthesis of the observations that are collected, to ensure that science questions and integrated modeling activities are successfully implemented.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

CMB dipole asymmetry from a fast roll phase

The observed CMB (cosmic microwave background) dipole asymmetry cannot be explained by a single field model of inflation - it inevitably requires more than one field where one of the fields is responsible for amplifying the super-Hubble fluctuations beyond the pivot scale. Furthermore the current constraints on f{sub NL} and τ{sub NL} require that such an amplification cannot produce large non-Gaussianity. In this paper we propose a model to explain this dipole asymmetry from a spectator field, which is responsible for generating all the curvature perturbations, but has a temporary fast roll phase before the Hubble exit of the pivot scale. The current data prefers spectator scenario because it leaves no isocurvature perturbations. The spectator model will also satisfy the well-known constraints arising from quasars, and the quadrupole and octupole of the CMB.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Interaction of extended dislocations with nanovoid clusters

Voids of nanoscale dimensions in irradiated metals can act as obstacles to dislocation motion and cause strengthening. In this work, nanovoid strengthening and the influences of void size, void spacing and material properties, such as stacking fault energies, on dislocation bypass mechanisms are investigated using Phase Field Dislocation Dynamics, a three-dimensional mesoscale model that predicts the minimum energy pathway taken by discrete dislocations. A broad range of face centered cubic metals (copper, nickel, silver, rhodium, and platinum) and nanovoid sizes and spacings are treated, altogether spanning void size–to–dislocation stacking fault width ratios from less than unity to ten. Material γ-surfaces, calculated from ab initio methods, are input directly into the formulation. The analysis reveals that the critical bypass stress scales linearly with the linear void fraction, effective isotropic shear modulus, and ratio of the intrinsic to unstable stacking fault energies. With only a few exceptions, the critical stress is controlled by the stress required for the leading partial to impinge the voids (to move within range of the attractive image stress field of the void). When the void diameter is nearly an order of magnitude greater than the stacking fault width, the mechanism determining critical strength shifts to the stress for the dislocation to breakaway after partially cutting the void. Furthermore, this situation corresponds to that treated by line tension models and is realized here for Pt, with a sub-nanometer stacking fault width.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Spin and orbital metallic magnetism in rhombohedral trilayer graphene

We provide a theoretical interpretation of the metallic broken spin-valley (flavor) symmetry states recently discovered in hole-doped rhombohedral trilayer (ABC) graphene in large electric displacement fields. Our conclusions about the phase diagram and phase transitions combine insights from ABC graphene electronic structure models and mean-field theory, and are guided by the precise magneto-oscillation Fermi-surface-area measurements of recent experiments. We find that the principle of momentum-space condensation plays a key role in determining Fermi-surface reconstructions enabled by broken flavor symmetries when the single-particle bands imply thin annular Fermi seas. The reconstructed Fermi sea consists of one large outer Fermi-surface-enclosed majority-flavor states in reciprocal-space area A maj and one or more small inner holelike Fermi-surface-enclosed minority-flavor states in A min that are primarily responsible for nematic order. The competing ground states (valley-Ising, valley-XY, and spin-polarized state) have different A maj /A min and exchange energy maximizes this ratio and selects valley-XY nematic metal as the lowest-energy state. Here, we discuss how the nematic pockets explain the observed fractionalization of quantum oscillation frequencies, and propose anisotropic transport and the nonlinear Hall effect as additional observables.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Highly tunable magnetocrystalline anisotropy energy in Fe3+-doped BaTiO3

Magnetic dopants in ferroelectric oxide host materials provide a platform for electric field control of isolated spins, facilitated by tuning of the magnetocrystalline anisotropy energy (MCAE). We present first-principles calculations of the MCAE experienced by isolated Fe3+ dopants in the tetragonal, orthorhombic, and rhombohedral phases of the prototypical ferroelectric BaTiO3. We identify an order-of-magnitude decrease in the MCAE in the rhombohedral phase relative to the tetragonal and orthorhombic phases. We explain this dramatic decrease, as well as the formation of a spin-easy plane in the tetragonal phase and spin-easy axes in the orthorhombic and rhombohedral phases, using crystal field theory arguments. Building a superposition model from crystal field theory, we show how a set of simple criteria based on crystalline environment can be used to estimate the MCAE. We suggest this as a route to rapidly screen candidate ferroelectric hosts and magnetic dopants that possess phases with spin-easy axes and maximal MCAE tunability.

Barker, Bradford A↗
NASA NTRS1992

Navier-Stokes simulations of unsteady transonic flow phenomena

Numerical simulations of two classes of unsteady flows are obtained via the Navier-Stokes equations: a blast-wave/target interaction problem class and a transonic cavity flow problem class. The method developed for the viscous blast-wave/target interaction problem assumes a laminar, perfect gas implemented in a structured finite-volume framework. The approximately factored implicit scheme uses Newton subiterations to obtain the spatially and temporally second-order accurate time history of the blast-waves with stationary targets. The inviscid flux is evaluated using either of two upwind techniques, while the full viscous terms are computed by central differencing. Comparisons of unsteady numerical, analytical, and experimental results are made in two- and three-dimensions for Couette flows, a starting shock-tunnel, and a shock-tube blockage study. The results show accurate wave speed resolution and nonoscillatory discontinuity capturing of the predominantly inviscid flows. Viscous effects were increasingly significant at large post-interaction times. While the blast-wave/target interaction problem benefits from high-resolution methods applied to the Euler terms, the transonic cavity flow problem requires the use of an efficient scheme implemented in a geometrically flexible overset mesh environment. Hence, the Reynolds averaged Navier-Stokes equations implemented in a diagonal form are applied to the cavity flow class of problems. Comparisons between numerical and experimental results are made in two-dimensions for free shear layers and both rectangular and quieted cavities, and in three-dimensions for Stratospheric Observatory For Infrared Astronomy (SOFIA) geometries. The acoustic behavior of the rectangular and three-dimensional cavity flows compare well with experiment in terms of frequency, magnitude, and quieting trends. However, there is a more rapid decrease in computed acoustic energy with frequency than observed experimentally owing to numerical dissipation. In addition, optical phase distortion due to the time-varying density field is modelled using geometrical constructs. The computed optical distortion trends compare with the experimentally inferred result, but underpredicts the fluctuating phase difference magnitude.

Atwood, C. A.↗
NASA NTRS2020

Historical Total Ozone Radiative Forcing Derived from CMIP6 Simulations

Radiative forcing (RF) time series for total ozone from 1850 up to present-day are calculated based on historical simulations of ozone from 10 climate models contributing to the Coupled Model Intercomparison Project Phase 6 (CMIP6). In addition, RF is calculated for ozone fields prepared as input for CMIP6 models without chemistry schemes and from a chemical transport model simulation. A radiative kernel for ozone is constructed and used to derive the RF. The ozone RF in 2010 (200530 -2014) relative to 1850 is 0.35 W m-2 [0.08 to 0.61] (5-95% uncertainty range) based on models with both tropospheric and stratospheric chemistry. One of these models has a negative present-day total ozone RF. Excluding this model, the present-day ozone RF increases to 0.39 W m-2 [0.27 to 0.51] (533 - 95% uncertainty range). The rest of the models have RF close to or stronger than the RF time series assessed by the Intergovernmental Panel on Climate Change in the fifth assessment report with the primary driver likely being the new precursor emissions used in CMIP6. The rapid adjustments beyond stratospheric temperature are estimated to be weak and thus the RF is a good measure of effective radiative forcing.

ozone↗
DOE OSTI2016

DMFT+Σ approach to disordered Hubbard model

We briefly review the generalized dynamic mean-field theory DMFT+Σ applied to both repulsive and attractive disordered Hubbard models. We examine the general problem of metal–insulator transition and the phase diagram in the repulsive case, as well as the BCS–BEC crossover region of the attractive model, demonstrating a certain universality of single-electron properties under disordering in both models. We also discuss and compare the results for the density of states and dynamic conductivity in the repulsive and attractive cases and the generalized Anderson theorem behavior of the superconducting critical temperature in the disordered attractive case. A brief discussion of the behavior of Ginzburg–Landau coefficients under disordering in the BCS–BEC crossover region is also presented.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Development of the Transferable Potentials for Phase Equilibria Model for Hydrogen Sulfide

The transferable potentials for phase equilibria force field is extended to hydrogen sulfide. The pure-component and binary vapor–liquid equilibria with methane and carbon dioxide and the liquid-phase relative permittivity are used for the parameterization of the Lennard-Jones (LJ) and Coulomb interactions, and models with three and four interaction sites are considered. For the three-site models, partial point charges are placed on the sites representing the three atoms, while the negative partial charge is moved to an off-atom site for the four-site models. The effect of molecular shape is probed using either only a single LJ interaction site on the sulfur atom or adding also sites on the hydrogen atoms. This procedure results in four distinct models but only those with three LJ sites can accurately reproduce all properties considered for the parameterization. These two are further assessed for predictions of the liquid-phase structure, the lattice parameters and relative permittivity for the face-centered-cubic solid, and the triple point. An effective balance between LJ interactions and the dipolar and quadrupolar terms of the first-order electrostatic interactions is struck in order to obtain a four-site model that describes the condensed-phase properties and the phase equilibria with high accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Analysis of THz generation through the asymmetry of photoelectron angular distributions

In this work, we analyze the mechanism of THz generation in a gas medium with intense two-color infrared lasers pulses. The dependence of the amplitude of THz emission on the relative phase between the fundamental color (800 nm) and its second harmonic (400 nm) is shown to be identical to the residual current as well as to the asymmetry of the above-threshold-ionization (ATI) photoelectrons along the left versus the right side of the linear polarization axis of the laser, thus confirming the validity of the semiclassical photocurrent model for the THz emission. We further analyze the even vs odd angular momentum distributions of the ATI electrons. The degree of overlap between the even-parity dominant electrons and the odd-parity dominant electrons within each ATI peak determines the strength of the THz emission, thus favoring the model that THz is generated through free-free transitions in the laser field. A model is also provided to obtain the same phase dependence as the four-wave mixing model.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Phase-field simulations of intergranular fission gas bubble behavior in U 3 Si 2 nuclear fuel

U 3 Si 2 is a potential accident-tolerant fuel that shows promise due to its high thermal conductivity and higher uranium density relative to UO 2 . However, its swelling and fission gas release behavior in light water reactor (LWR) conditions is relatively unknown. To provide mechanistic insight and determine parameters for engineering-scale fuel performance modeling of pellet-form U 3 Si 2 , phase-field simulations of the growth, interconnection, and venting of intergranular fission gas bubbles were performed. The fractional coverage of the grain boundary and the fraction of bubble area that is vented were calculated as a function of time. From the simulation data, the fractional grain boundary coverage at saturation, an important parameter needed in engineering-scale modeling of swelling and fission gas release, was determined. Multiple simulations were run to determine the uncertainty in the calculated value. Finally, the effect of model assumptions and input parameters that are not well known was evaluated. Simulation results are compared to related theoretical and computational work. Based on the simulation results, a value of 0.60 for the fractional grain boundary coverage at saturation is recommended for U 3 Si 2 fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

TESTING MODELS FOR THE SHALLOW DECAY PHASE OF GAMMA-RAY BURST AFTERGLOWS WITH POLARIZATION OBSERVATIONS

The X-ray afterglows of almost one-half of gamma-ray bursts have been discovered by the Swift satellite to have a shallow decay phase of which the origin remains mysterious. Two main models have been proposed to explain this phase: relativistic wind bubbles (RWBs) and structured ejecta, which could originate from millisecond magnetars and rapidly rotating black holes, respectively. Based on these models, we investigate polarization evolution in the shallow decay phase of X-ray and optical afterglows. We find that in the RWB model, a significant bump of the polarization degree evolution curve appears during the shallow decay phase of both optical and X-ray afterglows, while the polarization position angle abruptly changes its direction by 90°. In the structured ejecta model, however, the polarization degree does not evolve significantly during the shallow decay phase of afterglows whether the magnetic field configuration in the ejecta is random or globally large-scale. Therefore, we conclude that these two models for the shallow decay phase and relevant central engines would be testable with future polarization observations.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1989

Chemistry of a polluted cloudy boundary layer

A one-dimensional photochemical model for cloud-topped boundary layers has been developed to include descriptions of gas- and aqueous-phase chemistry and the radiation field in and below the cloud. The model is applied to the accumulation of pollutants during a wintertime episode with low stratus over Bakersfield, CA. The mechanisms of sulfate production and the balance between the concentrations of acids and bases are examined. It is shown that most of the sulfate production may be explained by the Fe(III)-catalyzed autoxidation of S(IV). Another source of sulfate is the oxidation of SO2 by OH in both the gas and the aqueous phase. It is shown that the sulfate production in the model is controlled by the availability of NH3. It is suggested that this explains the balance observed between total concentration of acids and bases.

Jacob, Daniel J.↗
DOE OSTI2011

INTRINSIC BISPECTRA OF COSMIC MAGNETIC FIELDS

Forthcoming data sets from the Planck experiment and others are in a position to probe the cosmic microwave background (CMB) non-Gaussianity with higher accuracy than has yet been possible, and potentially open a new window into the physics of the very early universe. However, a signal need not necessarily be inflationary in origin, and possible contaminants should be examined in detail. One such is provided by early universe magnetic fields, which can be produced by a variety of models including during an inflationary phase, at phase transitions, or seeded by cosmic defects. Should such fields have been extant in the early universe, they would provide a natural source of CMB non-Gaussianity. Knowledge of the CMB angular bispectrum requires the complete Fourier-space (or 'intrinsic') bispectrum. In this paper, I consider in detail the intrinsic bispectra of an early-universe magnetic field for a range of power-law magnetic spectra.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2010

Self-organization model for a cell system: Ferroelectric, ferroelastic, and magnetic states and related phase transitions

A model is proposed to explain the stability, phase state transformations, and coexistence of different phases for fungi cell ensembles (in particular, dimorphism and linear-to-spiral structure transitions with the Earth's magnetic field screened). This model is based on (i) cell-connected soft polarization modes induced by charge compensation and related ferroelectric and ferroelastic phase transitions and (ii) intracell mobile orbit-spin-lattice clusters with competitive ferromagnetic-diamagnetic behavior and with orbitlattice and spin-lattice interactions. This model makes it possible to explain the structural and magnetic properties of the systems under consideration. In particular, the Lifshitz invariants in the free energy explain the formation of orbit-lattice and spin-lattice spiral and ring-type structures that are formed when the Earth's magnetic field is effectively screened. The model proposed is not restricted to mitochondria, containing orbit-spin-lattice clusters based on the Fe{sup 3+}/Fe{sup 2+} states (considered here).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Robust Spin-Moiré-Superlattice-Driven Gap Opening in EuAg 4 Sb 2 under in-Plane Magnetic Field

Moiré superlattices introduce new length and energy scales, enabling discoveries, such as unconventional superconductivity, in 2D systems. This concept has recently been extended to bulk materials with multiple-q spin textures, opening exciting opportunities for spin moiré physics. A notable example is EuAg 4 S b2 , where a spin moiré superlattice (SMS), manifested as a double-q spin modulation, induces a superzone gap opening. In this work, we investigate the tunability of this gap by an in-plane magnetic field in EuAg 4 Sb 2 by using neutron scattering, magnetization, and transport measurements. We reveal a cycloidal ground state and multiple spin-reoriented phases induced by the in-plane field, highlighting the critical role of in-plane components in driving magnetic transitions. Moreover, we demonstrate that a robust gap opening persists in the double-q phase, regardless of in-plane field orientation. Model calculations attribute this robustness to the stability of the SMS under tilted fields. Here, our results establish EuAg 4 Sb 2 as a tunable platform for exploring the spin-texture-driven superzone gap opening in electronic states.

36 MATERIALS SCIENCE↗