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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 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories

Significance The ground state of a quantum mechanical system is the lowest-energy eigenstate of the Hamiltonian. In isolation, it persists unchanged forever, with symmetries dictated by those of the Hamiltonian. But near-eigenstates of broken symmetry can persist for long times, even on the scale of human measurement. The appearance of broken symmetries of the electron density or spin density in a density functional calculation can reveal strong correlations among the electrons that are present in a symmetry-unbroken wavefunction. Symmetry breaking can arise when a wave-like fluctuation drops to zero frequency. The presented examples are the stretched hydrogen molecule, antiferromagnetism in solids, and the static charge-density wave in a low-density jellium, which is shown quantitatively to be a zero-frequency plasma wave.

42 ENGINEERING↗
DOE OSTI2022

Harnessing interpretable and unsupervised machine learning to address big data from modern X-ray diffraction

The information content of crystalline materials becomes astronomical when collective electronic behavior and their fluctuations are taken into account. In the past decade, improvements in source brightness and detector technology at modern X-ray facilities have allowed a dramatically increased fraction of this information to be captured. Now, the primary challenge is to understand and discover scientific principles from big datasets when a comprehensive analysis is beyond human reach. We report the development of an unsupervised machine learning approach, X-ray diffraction (XRD) temperature clustering (X-TEC), that can automatically extract charge density wave order parameters and detect intraunit cell ordering and its fluctuations from a series of high-volume X-ray diffraction measurements taken at multiple temperatures. We benchmark X-TEC with diffraction data on a quasi-skutterudite family of materials, (Ca x Sr 1–x ) 3 Rh 4 Sn 13 , where a quantum critical point is observed as a function of Ca concentration. We apply X-TEC to XRD data on the pyrochlore metal, Cd 2 Re 2 O 7 , to investigate its two much-debated structural phase transitions and uncover the Goldstone mode accompanying them. We demonstrate how unprecedented atomic-scale knowledge can be gained when human researchers connect the X-TEC results to physical principles. Specifically, we extract from the X-TEC–revealed selection rules that the Cd and Re displacements are approximately equal in amplitude but out of phase. This discovery reveals a previously unknown involvement of 5d 2 Re, supporting the idea of an electronic origin to the structural order. Our approach can radically transform XRD experiments by allowing in operando data analysis and enabling researchers to refine experiments by discovering interesting regions of phase space on the fly.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Interpreting dynamic-compression experiments to uncover the time dependence of freezing: Application to gallium

Using pulsed-power magnetic field sources to compress gallium to gigapascal pressures on nanosecond timescales, we report here experiments on shockless dynamic compression of a liquid metal. Time-resolved velocimetry data reveal signatures of rapid freezing from a metastable liquid state, and we demonstrate that the kinetics of this nonequilibrium solidification can be accurately simulated with a computational modeling framework we have developed in previous studies, where classical nucleation theory is coupled with hydrodynamics. Notably, velocity traces in some of our experiments show evidence of a phase transition, while others do not, even though other types of evidence suggest that solidification may be occurring in all of them. We explain how predictions made by our models regarding the presence or absence of these phase-transition signatures motivated additional experiments that later confirmed the theoretical predictions. Our analysis shows that due to the rapid, quasi-isentropic nature of the loading path, our experiments were able to compress liquid gallium to metastable states that are undercooled below the equilibrium melt temperature by more than 300 K and exhibit pressures that approach five times the equilibrium melt pressure. The understanding gained in this study should form the basis for future dynamic-compression experiments aimed at interrogating melt curves at high pressures.

gallium↗
DOE OSTI2024

Aging heat treatment design for Haynes 282 made by wire-feed additive manufacturing using high-throughput experiments and interpretable machine learning

Wire-feed additive manufacturing (WFAM) produces superalloys with complex thermal cycles and unique microstructures, often requiring optimized heat treatments. To address this challenge, we present a hybrid approach that combines high-throughput experiments, precipitation simulation, and machine learning to design effective aging conditions for the WFAM Haynes 282 superalloy. Our results demonstrate that the γ’ radius is the critical microstructural feature for strengthening Haynes 282 during post-heat treatment compared with the matrix composition and γ’ volume fraction. New aging conditions at 770°C for 50 hours and 730°C for 200 hours were discovered based on the machine learning model and were applied to enhance yield strength, bringing it on par with the wrought counterpart. This approach has significant implications for future AM alloy production, enabling more efficient and effective heat treatment design to achieve desired properties.

CALPHAD↗
DOE OSTI2013

Interpreting near-infrared hydrogen line ratios in T Tauri stars

In accreting young stars, one of the prominent spectral features in the near-infrared is the Paschen and Brackett series in emission. We examine hydrogen line ratios for 16 classical T Tauri stars from SpeX spectra and assess the trends with veiling and accretion. The observed line ratios are compared with two theoretical models for line formation: (1) Baker and Menzel's Case B for radiative ionization and recombination and (2) a set of local line excitation calculations designed to replicate the conditions in T Tauri winds and magnetic accretion columns (KF). While the comparison between Case B and observed line ratios implies a wide range in electron density and temperature among the hydrogen line formation regions in T Tauri stars, the predictions of the local line excitation models give consistent results across multiple diagnostics. Under the assumptions of the local line excitation calculations, we find that n {sub H} in the hydrogen line formation region is constrained to 2 × 10{sup 10}-2 × 10{sup 11} cm{sup –3}, where stars with higher accretion rates have densities at the higher end of this range. Because of uncertainties in extinction, temperature is not well delineated, but falls within the range expected for collisional excitation to produce the line photons. We introduce new diagnostics for assessing extinction based on near-infrared hydrogen line ratios from the local line excitation calculations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

MAGIICAT III. Interpreting self-similarity of the circumgalactic medium with virial mass using Mg II absorption

In Churchill et al., we used halo abundance matching applied to 182 galaxies in the Mg II Absorber-Galaxy Catalog (MAGIICAT) and showed that the mean Mg II λ2796 equivalent width follows a tight inverse-square power law, W{sub r} (2796)∝(D/R {sub vir}){sup –2}, with projected location relative to the galaxy virial radius and that the Mg II absorption covering fraction is effectively invariant with galaxy virial mass, M {sub h}, over the range 10.7 ≤ log M {sub h}/M {sub ☉} ≤ 13.9. In this work, we explore multivariate relationships between W{sub r} (2796), virial mass, impact parameter, virial radius, and the theoretical cooling radius that further elucidate self-similarity in the cool/warm (T = 10{sup 4}-10{sup 4.5} K) circumgalactic medium (CGM) with virial mass. We show that virial mass determines the extent and strength of the Mg II absorbing gas such that the mean W{sub r} (2796) increases with virial mass at fixed distance while decreasing with galactocentric distance for fixed virial mass. The majority of the absorbing gas resides within D ≅ 0.3 R {sub vir}, independent of both virial mass and minimum absorption threshold; inside this region, and perhaps also in the region 0.3 < D/R {sub vir} ≤ 1, the mean W{sub r} (2796) is independent of virial mass. Contrary to absorber-galaxy cross-correlation studies, we show there is no anti-correlation between W{sub r} (2796) and virial mass. We discuss how simulations and theory constrained by observations support self-similarity of the cool/warm CGM via the physics governing star formation, gas-phase metal enrichment, recycling efficiency of galactic scale winds, filament and merger accretion, and overdensity of local environment as a function of virial mass.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Physical interpretation of the angle-dependent magnetic helicity spectrum in the solar wind: The nature of turbulent fluctuations near the proton gyroradius scale

Motivated by recent observations of distinct parallel and perpendicular signatures in magnetic helicity measurements segregated by wave period and angle between the local magnetic field and the solar wind velocity, this paper undertakes a comparison of three intervals of Ulysses data with synthetic time series generated from a physically motivated turbulence model. From these comparisons, it is hypothesized that the observed signatures result from a perpendicular cascade of Alfvénic fluctuations and a local, non-turbulent population of ion-cyclotron or whistler waves generated by temperature anisotropy instabilities. By constraining the model's free parameters through comparison to in situ data, it is found that, on average, ∼95% of the power near dissipative scales is contained in a perpendicular Alfvénic cascade and that the parallel fluctuations are propagating nearly unidirectionally. The effects of aliasing on magnetic helicity measurements are considered and shown to be significant near the Nyquist frequency.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Interpretation of solar irradiance monitor measurements through analysis of 3D MHD simulations

Measurements from the Spectral Irradiance Monitor (SIM) on board the Solar Radiation and Climate Experiment mission indicate that solar spectral irradiance at visible and IR wavelengths varies in counter phase with the solar activity cycle. The sign of these variations is not reproduced by most of the irradiance reconstruction techniques based on variations of surface magnetism employed so far, and it is not yet clear whether SIM calibration procedures need to be improved or if instead new physical mechanisms must be invoked to explain such variations. We employ three-dimensional magnetohydrodynamic simulations of the solar photosphere to investigate the dependence of solar radiance in SIM visible and IR spectral ranges on variations of the filling factor of surface magnetic fields. We find that the contribution of magnetic features to solar radiance is strongly dependent on the location on the disk of the features, which are negative close to disk center and positive toward the limb. If features are homogeneously distributed over a region around the equator (activity belt), then their contribution to irradiance is positive with respect to the contribution of HD snapshots, but decreases with the increase of their magnetic flux for average magnetic flux larger than 50 G in at least two of the visible and IR spectral bands monitored by SIM. Under the assumption that the 50 G snapshots are representative of quiet-Sun regions, we thus find that the Spectral Irradiance can be in counter-phase with the solar magnetic activity cycle.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Interpreting short gamma-ray burst progenitor kicks and time delays using the host galaxy-dark matter halo connection

Nearly 20% of short gamma-ray bursts (sGRBs) have no observed host galaxies. Combining this finding with constraints on galaxies' dark matter halo potential wells gives strong limits on the natal kick velocity distribution for sGRB progenitors. For the best-fitting velocity distribution, one in five sGRB progenitors receives a natal kick above 150 km s{sup –1}, consistent with merging neutron star models but not with merging white dwarf binary models. This progenitor model constraint is robust to a wide variety of systematic uncertainties, including the sGRB progenitor time-delay model, the Swift redshift sensitivity, and the shape of the natal kick velocity distribution. We also use constraints on the galaxy-halo connection to determine the host halo and host galaxy demographics for sGRBs, which match extremely well with available data. Most sGRBs are expected to occur in halos near 10{sup 12} M {sub ☉} and in galaxies near 5 × 10{sup 10} M {sub ☉} (L {sub *}); unobserved faint and high-redshift host galaxies contribute a small minority of the observed hostless sGRB fraction. We find that sGRB redshift distributions and host galaxy stellar masses weakly constrain the progenitor time-delay model; the active versus passive fraction of sGRB host galaxies may offer a stronger constraint. Finally, we discuss how searches for gravitational wave optical counterparts in the local universe can reduce follow-up times using these findings.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

OPTICALLY THICK H I DOMINANT IN THE LOCAL INTERSTELLAR MEDIUM: AN ALTERNATIVE INTERPRETATION TO ''DARK GAS''

Dark gas in the interstellar medium (ISM) is believed to not be detectable either in CO or H I radio emission, but it is detectable by other means including γ rays, dust emission, and extinction traced outside the Galactic plane at |b| > 5°. In these analyses, the 21 cm H I emission is usually assumed to be completely optically thin. We have reanalyzed the H I emission from the whole sky at |b| > 15° by considering temperature stratification in the ISM inferred from the Planck/IRAS analysis of the dust properties. The results indicate that the H I emission is saturated with an optical depth ranging from 0.5 to 3 for 85% of the local H I gas. This optically thick H I is characterized by spin temperature in the range 10 K-60 K, significantly lower than previously postulated in the literature, whereas such low temperature is consistent with emission/absorption measurements of the cool H I toward radio continuum sources. The distribution and the column density of the H I are consistent with those of the dark gas suggested by γ rays, and it is possible that the dark gas in the Galaxy is dominated by optically thick cold H I gas. This result implies that the average density of H I is 2-2.5 times higher than that derived on the optically thin assumption in the local ISM.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

A SEMI-ANALYTICAL LINE TRANSFER MODEL TO INTERPRET THE SPECTRA OF GALAXY OUTFLOWS

We present a semi-analytical line transfer model, (SALT), to study the absorption and re-emission line profiles from expanding galactic envelopes. The envelopes are described as a superposition of shells with density and velocity varying with the distance from the center. We adopt the Sobolev approximation to describe the interaction between the photons escaping from each shell and the remainder of the envelope. We include the effect of multiple scatterings within each shell, properly accounting for the atomic structure of the scattering ions. We also account for the effect of a finite circular aperture on actual observations. For equal geometries and density distributions, our models reproduce the main features of the profiles generated with more complicated transfer codes. Also, our SALT line profiles nicely reproduce the typical asymmetric resonant absorption line profiles observed in starforming/starburst galaxies whereas these absorption profiles cannot be reproduced with thin shells moving at a fixed outflow velocity. We show that scattered resonant emission fills in the resonant absorption profiles, with a strength that is different for each transition. Observationally, the effect of resonant filling depends on both the outflow geometry and the size of the outflow relative to the spectroscopic aperture. Neglecting these effects will lead to incorrect values of gas covering fraction and column density. When a fluorescent channel is available, the resonant profiles alone cannot be used to infer the presence of scattered re-emission. Conversely, the presence of emission lines of fluorescent transitions reveals that emission filling cannot be neglected.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

INTERPRETING THE GLOBAL 21-cm SIGNAL FROM HIGH REDSHIFTS. II. PARAMETER ESTIMATION FOR MODELS OF GALAXY FORMATION

Following our previous work, which related generic features in the sky-averaged (global) 21-cm signal to properties of the intergalactic medium, we now investigate the prospects for constraining a simple galaxy formation model with current and near-future experiments. Markov-Chain Monte Carlo fits to our synthetic data set, which includes a realistic galactic foreground, a plausible model for the signal, and noise consistent with 100 hr of integration by an ideal instrument, suggest that a simple four-parameter model that links the production rate of Lyα, Lyman-continuum, and X-ray photons to the growth rate of dark matter halos can be well-constrained (to ∼0.1 dex in each dimension) so long as all three spectral features expected to occur between 40 ≲ ν/MHz ≲ 120 are detected. Several important conclusions follow naturally from this basic numerical result, namely that measurements of the global 21-cm signal can in principle (i) identify the characteristic halo mass threshold for star formation at all redshifts z ≳ 15, (ii) extend z ≲ 4 upper limits on the normalization of the X-ray luminosity star formation rate (L{sub X}–SFR) relation out to z ∼ 20, and (iii) provide joint constraints on stellar spectra and the escape fraction of ionizing radiation at z ∼ 12. Though our approach is general, the importance of a broadband measurement renders our findings most relevant to the proposed Dark Ages Radio Explorer, which will have a clean view of the global 21-cm signal from ∼40 to 120 MHz from its vantage point above the radio-quiet, ionosphere-free lunar far-side.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

INTERPRETING THE UNRESOLVED INTENSITY OF COSMOLOGICALLY REDSHIFTED LINE RADIATION

Intensity mapping experiments survey the spectrum of diffuse line radiation rather than detect individual objects at high signal-to-noise ratio. Spectral maps of unresolved atomic and molecular line radiation contain three-dimensional information about the density and environments of emitting gas and efficiently probe cosmological volumes out to high redshift. Intensity mapping survey volumes also contain all other sources of radiation at the frequencies of interest. Continuum foregrounds are typically ∼10{sup 2}–10{sup 3} times brighter than the cosmological signal. The instrumental response to bright foregrounds will produce new spectral degrees of freedom that are not known in advance, nor necessarily spectrally smooth. The intrinsic spectra of foregrounds may also not be well known in advance. We describe a general class of quadratic estimators to analyze data from single-dish intensity mapping experiments and determine contaminated spectral modes from the data themselves. The key attribute of foregrounds is not that they are spectrally smooth, but instead that they have fewer bright spectral degrees of freedom than the cosmological signal. Spurious correlations between the signal and foregrounds produce additional bias. Compensation for signal attenuation must estimate and correct this bias. A successful intensity mapping experiment will control instrumental systematics that spread variance into new modes, and it must observe a large enough volume that contaminant modes can be determined independently from the signal on scales of interest.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Interpreting inertial fusion neutron spectra

A burning laser fusion plasma produces a neutron spectrum first described by Brysk (1973 Plasma Phys. Control. Fusion 15 611). This and more recent work deals with the spectrum produced by a single fluid element. The distribution of temperatures and velocities in multiple fluid elements combine in any real spectrum; here we derive formulas for how the neutron spectrum averages these contributions. The single element momentum spectrum is accurately Gaussian, but the multi-element spectrum exhibits higher moments. In particular, the skew and kurtosis are likely to be large enough to measure. Even the single fluid element spectrum may exhibit measurable directional anisotropy, so that instruments with different lines of sight should see different yields, mean velocities, mean temperatures, and higher moments. Finally, we briefly discuss how scattering in the imploded core modifies the neutron spectrum by changing the relative weighting of fuel regions with different temperatures and velocities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

The warm CO gas along the uv-heated outflow cavity walls: a possible interpretation for the Herschel/pacs co spectra of embedded YSOs

A fraction of the mid-J (J = 14–13 to J = 24–23) CO emission detected by the Herschel/Photodetector Array Camera and Spectrometer observations of embedded young stellar objects (YSOs) has been attributed to the UV-heated outflow cavity walls. We have applied our newly developed self-consistent models of photon-dominated-region (PDR) and non-local-thermal-equilibrium-line Radiative transfer In general Grid to the Herschel far-infrared observations of 27 low-mass YSOs and one intermediate-mass YSO, NGC 7129-FIRS2. When the contribution of the hot component (traced by transitions of J > 24) is removed, the rotational temperature of the warm component is nearly constant with ∼250 K. This can be reproduced by the outflow cavity wall (n⩾10{sup 6} cm{sup −3}, logG{sub 0}/n⩾−4.5, logG{sub 0}⩾3, T{sub gas} ≥ 300 K, and X(CO) ≥ 10{sup −5}) heated by a UV radiation field with a blackbody temperature of 15,000 or 10,000 K. However, a shock model combined with an internal PDR will be required to determine the quantitative contribution of a PDR relative to a shock to the mid-J CO emission.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Quantum mechanical interpretation of the ultrafast all optical spin switching

The all-optical spin switching induced by an intense (~TW cm -2 ), near-infrared (775nm), ultrashort (~100 fs) circularly-polarized laser pulse is studied based on the spin–orbit coupled Heisenberg model. We find that the magnetic spin momentum undergoes an oscillation in time during the interaction with a driving laser pulse, which can be explained as a classical counterpart of the Rabi oscillation associated with a spin–orbit coupling. The optimal spin reversal is achieved by adjusting the pulse duration to one half the Rabi oscillation period. A successive spin reversal by a delayed pulse is possible if it has the opposite helicity and a shorter duration relative to the first pulse. Moreover, inclusion of an exchange interaction term in the Hamiltonian leads to a precession of the magnetic spin momentum that lasts even after the driving laser pulse turns off. This spin precession is stronger in antiferromagnets than ferrimagnets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗