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DOE OSTI2024

Dynamical correlations leading to site and orbital selective Mott insulator transition in hydrogen doped SmNiO 3

Electron doping induces metal -to -insulator transition (MIT) in SmNiO 3 as realized by experiments. While earlier density functional theory (DFT) studies with static correlations fell short of explaining the recent MIT observations at lower hydrogen concentrations, we present a comprehensive computational investigation employing an advanced approach. We combine DFT with dynamical mean field theory (DFT + DMFT) to efficiently analyze the insulating behavior of hydrogen -doped SmNiO 3 . In contrast to previous theoretical works, our calculations predict an insulator transition occurring at a reduced doping level of H:Ni = 0.5:1. Specifically, while the DFT + U method reveals a gap opening between p-to-d orbitals, the DMFT approach highlights a gap opening between d-to-d orbitals. Our findings uncover a selective Mott transition in site and orbital characteristics, with the Ni ions proximate to the doped hydrogen exhibiting Mott -like traits. Notably, DMFT calculations highlight a pronounced dependence on Hund's parameter J, implying the presence of Hundness in the Mott insulator. Finally, this study underscores the necessity of accounting for dynamical correlations to accurately describe the electronic structure of strongly correlated electron-doped rare-earth nickelates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

An Experimental Investigation of Supercritical Methane Injection Characteristics in a CO2 Environment

Abstract Clean energy generation is gaining significant attention from industries, academia, and governments across the globe. The Allam cycle is one such technology that has been under focus due to its efficiency, environmental friendliness, and economics. This is a direct-fired cycle operating at supercritical conditions using carbon dioxide as a working fluid. Fuel or oxidizer jet mixing with CO2 is a vital phenomenon that governs combustion efficiency, and it is not well understood for the Allam cycle conditions. This paper experimentally investigated the jet characteristics of a methane jet injected into a subcritical to supercritical carbon dioxide environment. A wide range of injection pressures and temperatures were targeted between subcritical to supercritical conditions. Unlike previous studies, the current work focused on injecting lower-density (methane) jets into higher-density (carbon dioxide) environments. Schlieren imaging and methane absorption measurements were simultaneously performed with a CMOS high-speed camera and a 3.39 μm infrared laser. Specifically, we looked at the classical injection parameter of jet spreading angle, which was classically established to be mainly a density ratio function. Here, the jet cone angle was obtained from the postprocessed schlieren imaging. The jet cone angle is a critical characteristic parameter that describes the entrainment rate in a jet; thus, it is a crucial parameter in understanding the nature of the jet. The laser measurements were only used as an additional check to confirm the entry time of methane into the chamber filled with carbon dioxide. Notably, this paper makes a detailed comparison between the jet cone angles of jets with a density ratio. The result showed that the classical correlations, such as Abramovich's theory applied to submerged turbulent gas jets developed for low-density ratio jets, were unsuitable for higher-density ratio jets. It was also observed that the divergence angles were dependent not only on density ratio but also on other parameters such as pressure ratios and reduced pressures.

Engineering↗

DOE OSTI2023

Electronic density response of warm dense matter

Matter at extreme temperatures and pressures—commonly known as warm dense matter (WDM)—is ubiquitous throughout our Universe and occurs in astrophysical objects such as giant planet interiors and brown dwarfs. Moreover, WDM is very important for technological applications such as inertial confinement fusion and is realized in the laboratory using different techniques. A particularly important property for the understanding of WDM is given by its electronic density response to an external perturbation. Such response properties are probed in x-ray Thomson scattering (XRTS) experiments and are central for the theoretical description of WDM. In this work, we give an overview of a number of recent developments in this field. To this end, we summarize the relevant theoretical background, covering the regime of linear response theory and nonlinear effects, the fully dynamic response and its static, time-independent limit, and the connection between density response properties and imaginary-time correlation functions (ITCF). In addition, we introduce the most important numerical simulation techniques, including path-integral Monte Carlo simulations and different thermal density functional theory (DFT) approaches. From a practical perspective, we present a variety of simulation results for different density response properties, covering the archetypal model of the uniform electron gas and realistic WDM systems such as hydrogen. Moreover, we show how the concept of ITCFs can be used to infer the temperature from XRTS measurements of arbitrary complex systems without the need for any models or approximations. Finally, we outline a strategy for future developments based on the close interplay between simulations and experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1996

Nonlinear Dynamics and Nucleation Kinetics in Near-Critical Liquids

The objective of our study is to model the nonlinear behavior of a near-critical liquid following a rapid change of the temperature and/or other thermodynamic parameters (pressure, external electric or gravitational field). The thermodynamic critical point is manifested by large, strongly correlated fluctuations of the order parameter (particle density in liquid-gas systems, concentration in binary solutions) in the critical range of scales. The largest critical length scale is the correlation radius r(sub c). According to the scaling theory, r(sub c) increases as r(sub c) = r(sub 0)epsilon(exp -alpha) when the nondimensional distance epsilon = (T - T(sub c))/T(sub c) to the critical point decreases. The normal gravity alters the nature of correlated long-range fluctuations when one reaches epsilon approximately equal to 10(exp -5), and correspondingly the relaxation time, tau(r(sub c)), is approximately equal to 10(exp -3) seconds; this time is short when compared to the typical experimental time. Close to the critical point, a rapid, relatively small temperature change may perturb the thermodynamic equilibrium on many scales. The critical fluctuations have a hierarchical structure, and the relaxation involves many length and time scales. Above the critical point, in the one-phase region, we consider the relaxation of the liquid following a sudden temperature change that simultaneously violates the equilibrium on many scales. Below T(sub c), a non-equilibrium state may include a distribution of small scale phase droplets; we consider the relaxation of such a droplet following a temperature change that has made the phase of the matrix stable.

Patashinski, Alexander Z.↗

DOE OSTI2024

Dark matter from anomaly cancellation at the LHC

We discuss a class of theories that predict a fermionic dark matter candidate from gauge anomaly cancellation. As an explicit example, we study the predictions in theories where the global symmetry associated with baryon number is promoted to a local gauge symmetry. In this context, the symmetry-breaking scale has to be below the multi-TeV scale in order to be in agreement with the cosmological constraints on the dark matter relic density. The new physical “Cucuyo” Higgs boson in the theory has very interesting properties, decaying mainly into two photons in the low mass region, and mainly into dark matter in the intermediate mass region. We study the most important signatures at the Large Hadron Collider, evaluating the experimental bounds. We discuss the correlation between the dark matter relic density, direct detection, and collider constraints. We find that these theories are still viable and are susceptible to being probed in current, and future high-luminosity, running. Published by the American Physical Society 2024

Butterworth, Jon (ORCID:0000000259055394)↗

NASA NTRS1982

Developing lake sampling strategies with existing Landsat data

On the basis of the assumptions that Landsat image densities relate to water quality, that lake densities can be modeled, and that homogeneous water quality areas can therefore be predicted, a method is developed for the selection of optimum water quality sampling locations on Oneida Lake in central New York. Patterns of Oneida Lake density on 24 Landsat band 5 images were traced from the screen of a density slicer, and the lake was gridded into 161 1.25 X 1.25-km cells, with image density levels encoded for each cell. Cell density levels were then employed as the dependent variable in correlations and multiple regression equations with degree days, resultant wind speed, and resultant direction. Cell density levels were averaged over two-week periods, and the averages were correlated with water quality measurements.

Philipson, W. R.↗

NASA NTRS2006

Bombardment History of the Moon: What We Think We Know and What We Don't Know

The absolute impace history of the moon and inner solar system can in principle be derived from the statistics of radiometric ages of shock-heated planetary samples (lunar or meteoritic), from the formation ages of specific impact craters on the moon or Earth; and from agedating samples representing geologic surface units on the moon (or Mars) for which crater densities have been determined. This impact history, however, is still poorly defined. The heavily cratered surface of the moon is a testimony to the importance of impact events in the evolution of terrestrial planets and satellites. Lunar impacts range in scale from an early intense flux of large objects that defined the surface geology of the moon, down to recent, smaller impacts that continually generate and rework the lunar regolith. Densities of larger craters on lunar surface units of dated age define a projectile flux over time that serves as the basis for estimating surface ages on other solid bodies, particularly Mars. The lunar cratering history may address aspects of Earth s evolution, such as the possible role of early intense impacts on the atmosphere and early life and possible periodicity in large impact events in the more recent past. But, much about the lunar impact history remains unknown.. On Earth approximately 172 impact craters up to ~300 km in diameter and up to ~2 Gyr in age are recognized. Although these data suggest greater relative numbers of younger craters, possibly suggesting a recent increase in projectile flux, both the diameters and especially the ages of most terrestrial crates are so poorly known that the differential terrestrial impact flux over time is uncertain. For the moon, densities of craters on some mare surfaces and crater ejecta deposits, for which we have measured or estimated formation ages, suggest an approximately constant lunar impact rate of larger projectiles over the past ~3.5 Gyr. However, the data are cumulative in nature and limited. Questions exist as to how accurately dated samples correlate with surfaces having measured crater densities. Studies of ages of many tiny impact-melt beads from Apollos 12 and 14 soils show a decrease in the number of beads with age from ~4 Gyr ago to ~0.4 Gyr ago, followed by a significant increase in beads with age <0.4 Gyr (2). These authors concluded that the projectile flux had decreased over time, followed by a significant flux increase more recently.

Bogard, Donald↗

DOE OSTI2020

DC Hall coefficient of the strongly correlated Hubbard model

The Hall coefficient is related to the effective carrier density and Fermi surface topology in non-interacting and weakly interacting systems. In strongly correlated systems, the relation between the Hall coefficient and single-particle properties is less clear. Clarifying this relation would give insight into the nature of transport in strongly correlated materials that lack well-formed quasiparticles. In this work, we investigate the DC Hall coefficient of the Hubbard model using determinant quantum Monte Carlo in conjunction with a recently developed expansion of magneto-transport coefficients in terms of thermodynamic susceptibilities. At leading order in the expansion, we observe a change of sign in the Hall coefficient as a function of temperature and interaction strength, which we relate to a change in the topology of the apparent Fermi surface. We also combine our Hall coefficient results with optical conductivity values to evaluate the Hall angle, as well as effective mobility and effective mass based on Drude theory of metals.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Analysis of the Amplitude Response of a Two-Point and a Two-Line/Multi-Point Focused Laser Differential Interferometer

Experiments were performed with two different focused laser differential interferometer (FLDI) instruments to assess the amplitude response of each instrument to a traveling shock-wave generated by a laser spark. The first FLDI instrument generated two measurement points, with each measurement point providing sensitivity to density fluctuations induced by the shockwave. By performing a cross-correlation between the signals obtained from each measurement point, the phase velocity of density fluctuations can be obtained. The second FLDI instrument generated two measurement lines that are oriented either parallel or orthogonal to the shockwave direction of travel with the resulting interference pattern sampled at multiple equally-spaced points along each line. As a result, this instrument provides density fluctuation measurement capability at multiple points simultaneously. When the measurement lines are oriented parallel to the shockwave direction of travel, the phase velocity, rate of change of the phase velocity, and acceleration of density fluctuations traveling along each line can be obtained by performing a cross-correlation between points along a single line. When the measurement lines are oriented orthogonal to the shockwave direction of travel, the spatially-varying phase velocity can be obtained by performing a cross-correlation between points at the same relative location on each measurement line. Computations of the shockwave generated by the laser spark are used to simulate the response of each instrument and are compared to the experimental results. High-speed Schlieren imaging has also been performed and is compared with the FLDI measurements and computational results.

Focused Laser Differential Interferometer↗

NASA NTRSDate not supplied

Analysis of the Amplitude Response of a Two-Point and a Multi-Point Focused Laser Differential Interferometer

Experiments were performed with two different focused laser differential interferometer (FLDI) instruments to assess the relative amplitude response of each instrument to a traveling shockwave generated by a laser spark in air. The first FLDI instrument generated two slightly-separated measurement points, with each measurement point providing sensitivity to density fluctuations induced by the shockwave. By performing a cross-correlation between the signals obtained from each measurement point, the phase velocity of density fluctuations can be obtained. The second FLDI instrument generated a measurement line that was oriented parallel to the shockwave direction of travel with the resulting interference pattern sampled at multiple equally-spaced points along the line. As a result, this instrument provides density fluctuation measurement capability at multiple points simultaneously. When the measurement line is oriented parallel to the shockwave direction of travel, the phase velocity, rate of change of the phase velocity, and acceleration of density fluctuations traveling along each line can be obtained by performing a cross-correlation between points along the line. Numerical computations of the shockwave generated by the laser spark are used to simulate the response of each instrument and are compared to the experimental results. High-speed schlieren imaging has also been performed and is compared with the FLDI measurements and computational results.

Brett F. Bathel↗

NASA NTRSDate not supplied

Analysis of the Amplitude Response of a Two-Point and a Multi-Point Focused Laser Differential Interferometer

Interferometry↗

DOE OSTI2024

Scalable learning of potentials to predict time-dependent Hartree–Fock dynamics

We propose a framework to learn the time-dependent Hartree–Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Although the entire TDHF Hamiltonian, including the inter-electronic potential, can be computed from first principles, we use this problem as a testbed to develop strategies that can be applied to learn a priori unknown terms that arise in other methods/approaches to quantum dynamics, e.g., emerging problems such as learning exchange–correlation potentials for time-dependent density functional theory. We develop, train, and test three models of the TDHF inter-electronic potential, each parameterized by a four-index tensor of size up to 60 × 60 × 60 × 60. Two of the models preserve Hermitian symmetry, while one model preserves an eight-fold permutation symmetry that implies Hermitian symmetry. Across seven different molecular systems, we find that accounting for the deeper eight-fold symmetry leads to the best-performing model across three metrics: training efficiency, test set predictive power, and direct comparison of true and learned inter-electronic potentials. All three models, when trained on ensembles of field-free trajectories, generate accurate electron dynamics predictions even in a field-on regime that lies outside the training set. To enable our models to scale to large molecular systems, we derive expressions for Jacobian-vector products that enable iterative, matrix-free training.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals

The strongly constrained and appropriately normed (SCAN) meta-GGA exchange–correlation functional is constructed as a chemical environment-determined interpolation between two separate energy densities: one describes single-orbital electron densities accurately and another describes slowly varying densities accurately. To conserve constraints known for the exact exchange–correlation functional, the derivatives of this interpolation vanish in the slowly varying limit. While theoretically convenient, this choice introduces numerical challenges that degrade the functional’s efficiency. We have recently reported a modification to the SCAN meta-GGA, termed restored-regularized-SCAN (r 2 SCAN) , that introduces two regularizations into SCAN, which improve its numerical performance at the expense of not recovering the fourth order term of the slowly varying density gradient expansion for exchange. Here, we show the derivation of a progression of density functional approximations [regularized SCAN (rSCAN), r++SCAN, r 2 SCAN, and r 4 SCAN] with increasing adherence to exact conditions while maintaining a smooth interpolation. The greater smoothness of r 2 SCAN seems to lead to better general accuracy than the additional exact constraint of SCAN or r 4 SCAN does.

, correlation energy↗

DOE OSTI2021

Effect of the electronic charge gap on LO bond-stretching phonons in undoped La 2 CuO 4 calculated using LDA + U

Typical density-functional theory calculations that wrongly predict undoped cuprates to be metallic also predict Cu-O half- and full-breathing phonon energies that are significantly softer than observed, presumably because of weak on-site Coulomb repulsion on the Cu 3d orbitals. We used DFT+U calculations with antiferromagnetic supercells of La 2 CuO 4 to establish correlation between the on-site repulsion strength, tuned via adjusting the value of U, and phonon dispersions. Here, we find that breathing and half-breathing phonons reach experimental values when U is tuned to obtain the correct optical gap and magnetic moments. We demonstrate that using distorted supercells within DFT+U is a promising framework to model phonons in undoped cuprates and other perovskite oxides with complex, interrelated structural and electronic degrees of freedom.

36 MATERIALS SCIENCE↗

NASA NTRS1976

Preliminary scaling laws for plasma current, ion kinetic temperature, and plasma number density in the NASA Lewis Bumpy Torus plasma

Parametric variation of independent variables which may affect the characteristics of the NASA Lewis Bumpy Torus plasma have identified those which have a significant effect on the plasma current, ion kinetic temperature, and plasma number density, and those which do not. Empirical power-law correlations of the plasma current, and the ion kinetic temperature and number density were obtained as functions of the potential applied to the midplane electrode rings, the background neutral gas pressure, and the magnetic field strength. Additional parameters studied include the type of gas, the polarity of the midplane electrode rings (and hence the direction of the radial electric field), the mode of plasma operation, and the method of measuring the plasma number density. No significant departures from the scaling laws appear to occur at the highest ion kinetic temperatures or number densities obtained to date.

Roth, J. R.↗

NASA NTRS1973

Ocean water color assessment from ERTS-1 RBV and MSS imagery

The author has identified the following significant results. Photo-optical and electronic density slicing were applied to ERTS-1 E 1007-151651-4, 30 July 1972, an area in the Caribbean showing deep ocean water, and shallow areas on the Great Baham Bank ranging from 0.5 meter or less to 18 meters. The density slicing processes were adjusted to correlate water radiance to bathmetric contours shown on C and GS Chart 1112. A number of large areas corresponding to water depths of 2 meters or less, 5 to 10 meters, and 10 to about 20 meters were isolated by both processes. Where clear water and uniformly reflective bottom was found, clear of marine growths, the photo-optical and electronic image density slicing processes proved effective in delineating areas where the depth was in the order of 5 meters, plus or minus 1 meter.

Ross, D. S.↗

DOE OSTI2026

Effect of outer divertor leg detachment on the high field side scrape-off layer in DIII-D and ASDEX Upgrade

In this work, evidence is presented that detachment of the outer divertor leg leads to a reduction of electron density and neutral pressure in the high-field side (HFS) scrape-off layer (SOL) of the ASDEX Upgrade (AUG) and DIII-D tokamaks with ion $B$ x $∇B$ drift directed toward the X-point (favorable configuration). These results are observed across multiple diagnostics and without the use of impurity seeding to reach detachment. In AUG, outer divertor leg detachment correlates with a decrease in electron density near the separatrix at the inner midplane, measured with HFS reflectometry. A concurrent reduction in inner divertor density and neutral pressure at the inner target is observed using divertor Thomson scattering and neutral pressure gauges. These effects are present in both L- and H-mode plasmas. In DIII-D, a similar reduction is detected through analysis of line-integrated hydrogenic emission measured by multiple diagnostics in the HFS SOL close to the separatrix. The consistent trends in both devices indicate that high electron density and strong hydrogenic emissivity in the HFS SOL are common features of H-mode plasmas in the favorable configuration, independent of wall material and divertor geometry. In L-mode plasmas, the reduction in electron density and neutral pressure is not observed in DIII-D, possibly due to differences in wall material. These results emphasize the importance of the divertor state in determining the two-dimensional neutral distribution and edge fueling.

detachment↗

NASA NTRS1981

On the maintenance of the Venus nightside ionosphere - Electron precipitation and plasma transport

The relative contributions of electron precipitation and transport of dayside plasma to the maintenance of the Venus nightside ionosphere during the long Venusian night are investigated based on simultaneous Pioneer Venus Orbiter Retarding Potential Analyzer measurements of suprathermal electron fluxes and plasma densities. In about 20 orbits, the nightside integral electron flux of electrons with energies between 5 and 45 eV is observed to be relatively constant in time and altitude, while plasma density is observed to vary by a factor of 10 or more with no correlation with the electron flux. Ionization rates and ion density height profiles are computed for O(+) and O2(+) as a function of magnetic dip angle based on a typical electron spectrum, or a downward flux of O(+) ions. Comparison of the computed profiles with the measured median O(+) and O2(+) density profiles reveals that the measured profiles can only be reproduced by a downward flux of O(+) equal to about 10 to the 8th/sq cm per sec; suprathermal electron energy distributions produce O2(+) and O(+) levels only about half and one tenth those usually observed, respectively. It is thus concluded that transport of O(+) ions from the dayside Venus ionosphere is responsible for approximately 75% of the typical nightside ionization, with variations in O(+) transport mechanism responsible for most of the observed nightside density variations. The remaining ionization is attributed to suprathermal electrons, which contribute principally to the O2(+) peak.

Spenner, K.↗