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At least 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Transport Properties of Magnetized High-Energy Density Plasma (Final Project Report)

This report summarizes results of project DE-SC0016159 "Transport Properties of Magnetized High-Energy-Density Plasma,'' which ran from 7/15/2016 - 7/14/2021. The primary objectives of the work, as stated in the original proposal, were to develop a theory that describes transport coefficients in magnetized high energy density plasmas and to test the theory with molecular dynamics (MD) simulations. The science challenge is that strong ion coupling, strong magnetization of electrons, and partial degeneracy of electrons, cause the system to be in a regime that is not well described by current theory. The particular processes that were to be investigated include: ion stopping power, diffusion, electron-ion temperature relaxation, thermal conduction and viscosity. All of the primary research objectives were accomplished during the course of this work. In addition, some unexpected results were discovered along the way that led to new and productive research directions. This work resulted in 17 publications in well-respected peer-reviewed journals (primarily Physics of Plasmas and Physical Review E), and 2 more are being prepared for publication. A few of these were selected as Editor's Picks and one was published as a Rapid Communication. Highlights of the research results include: Transport phase space: The first identification of the parameter space that defines fundamental transport regimes in terms of the Coulomb coupling and magnetization parameters. Mean force kinetic theory: Systematic derivation of a kinetic theory for strongly coupled plasmas based on a new expansion parameter of the BBGKY hierarchy. This provided the derivation of a theory that we had previously posed phenomenologically, and also revealed a new term that captures the equation of state properties at all coupling strengths. Transverse friction force: Discovery that the friction force on a test charge in a strongly magnetized plasma includes a component that is perpendicular to the motion of the test charge in the plane defined by the velocity and magnetic field vectors. Gyrofriction force: Discovery that the friction force on a test charge in a plasma that is both strongly magnetized and strongly coupled includes a component of the force in the direction of the Lorentz force. Kinetic theory for warm dense matter: Extension of the mean force kinetic theory to include partial electron degeneracy, so that it applies to warm dense matter.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Ab Initio Molecular Dynamics Study of Pd Nucleation on a γ-Al 2 O 3 Surface

We perform ab initio molecular dynamics (AIMD) free energy simulations to investigate the stability and dynamics of dispersed Pd atoms and subnanometer clusters on γ-Al 2 O 3 . We consider nucleation for varying Pd loadings on dry γ-Al 2 O 3 (100), dry γ-Al 2 O 3 (110) and wet γ-Al 2 O 3 (110) and examine temperature, entropy and water coverage effects on the stability and dynamics of Pd clusters. At low Pd loading (1.07 Pd atoms/nm 2 on the (100) and 0.75 Pd/nm 2 on the (110)), association of the Pd atoms is thermodynamically unfavorable on the dry surfaces and almost thermoneutral on the wet (110) owing to water blocking of the AlIII defect sites. In agreement with past studies, the Pd atoms are quite mobile but the diffusion free energy barriers do not increase with the water coverage, as previously suggested, but rather remain similar in magnitude owing to translational entropy at finite temperatures. At these Pd loadings, oxidized Pd(II) atoms on the wet (110) surface are dispersed and immobile. At higher Pd loading (1.12 and 1.5 Pd atoms/nm 2 ) on the (110) surface, Pd 3 and Pd 4 clusters are thermodynamically very stable and form fast. At the 1.12 Pd atoms/nm 2 loading, the formation of the Pd 3 cluster is two orders of magnitude slower when the surface is hydroxylated as the system becomes somewhat trapped before the dinuclear cluster Pd 2 collides with a Pd atom.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Illuminating early-stage dynamics of heavy-ion collisions through photons at RHIC BES energies

Heavy-ion collisions at $\sqrt {^SNN}$~10 GeV probe the QCD phase diagram at large baryon densities. Because the longitudinal Lorentz contraction is small at these collision energies, understanding the dynamics during the early phase of the collision is essential for the subsequent modeling of the system evolution and for constraining the QGP transport properties at finite baryon densities. Direct photons provide undistorted information on early-stage dynamics. We model relativistic heavy-ion collisions at RHIC Beam Energy Scan energies with a hybrid dynamical approach consisting of a 3D-Glauber initial state followed by viscous hydrodynamics and hadronic transport (MUSIC + UrQMD). The implemented thermal photon emission takes into account the enhancement from finite baryon chemical potentials. We show that direct photon spectra and their anisotropic flow coefficients have a strong sensitivity to the early stage of heavy-ion collisions. Thus, they provide constraints on QGP dynamics complementary to those obtained from hadronic observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Thickness and Spin Dependence of Raman Modes in Magnetic Layered Fe 3 GeTe 2

2D layered Fe 3 GeTe 2 has attracted increasing attention due to its high magnetic ordering temperature and novel physical properties. Lattice dynamics is a fundamental property of Fe 3 GeTe 2 , and its relationships with the number of layers and interlayer spin ordering have not yet been explored in depth. Here, by first-principles density functional theory calculations, the phonon vibrations and Raman intensities of Fe 3 GeTe 2 are systematically studied from the bulk to monolayer structures. Furthermore, the spin-phonon coupling effect is investigated by considering different interlayer magnetic orderings: ferromagnetic and antiferromagnetic. It is found that the frequencies of Raman modes in Fe 3 GeTe 2 exhibit considerable dependence on the layer number and spin ordering. In this work, the results not only reveal the notable spin-phonon interactions in Fe 3 GeTe 2 , but also demonstrate that Raman modes can be utilized for characterizing the sample thickness and interlayer spin ordering in this 2D magnet.

2D magnets↗
DOE OSTI2024

A strain density function to analyze particle size effects during high velocity impacts of yttria

Here, the impact behavior of a single yttria (Y 2 O 3 ) nanoparticle onto a Y 2 O 3 substrate is studied as a function of particle velocity (300–1200 m/s) and diameter (12–50 nm) using molecular dynamics simulations. To analyze the results, a strain density function is developed to provide both quantitative and qualitative information about the deformation mechanisms that contribute to the final state of the system. This function provides both clear evidence of shear localization and insight into the conditions for which localization occurs during the impact of Y 2 O 3 particles as they approach experimentally relevant sizes. Further analysis shows that localization and fragmentation only occur for Y 2 O 3 impacts with diameters of at least 50 nm, while particles with diameters of 25 nm and smaller deform primarily by amorphization and viscous flow. Implications for the deposition of films of Y 2 O 3 and other rare-earth oxides via the micro cold spray process are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Evolution of charge density wave soft phonon modes in Pd 𝑥 ⁢ErTe 3

Here, we investigated the lattice dynamics of quasi-two-dimensional Pd-intercalated ErTe 3 in relation to its charge-density-wave (CDW) transitions by means of x-ray diffuse and meV-resolution inelastic x-ray scattering. In pristine ErTe 3 , CDW order develops at orthogonal in-plane wave vectors q$^𝑐_1$ =(0,0,0.29) (the 𝑐−CDW ) and q$^𝑎_2 $= (0.31,0,0) (the 𝑎−CDW ), with transition temperatures $𝑇^𝑐_1$ = 270K and $𝑇^𝑎_2$ = 160K, respectively. Remarkably, we observe diffuse x-ray scattering already near the higher transition temperature $𝑇^𝑐_1$ along 𝑎−CDW but at a slightly different wave vector q$^𝑎_1$ = (0.29,0,0). Inelastic x-ray scattering for Pd 0.01 ⁢ErTe 3 shows that a partial phonon softening at q$^𝑎_1$, underscoring the strong competition between ordering tendencies along the nearly equivalent in-plane axes of the orthorhombic lattice. For intercalation levels 𝑥 ≥ 0.02, the 𝑎−CDW state is suppressed. Nevertheless, a similar correlation between phonon softening and diffuse scattering persists along the [100] direction, again observed at q$^𝑎_1$ = (0.29,0,0) and $𝑇^𝑐_1$. These findings suggest that the 𝑎−CDW is fully suppressed for 𝑥 ≥ 0.02, and that the residual diffuse scattering at originates from the partial phonon softening associated with the 𝑐−CDW, reflected by the near equality of the absolute size of q$^𝑐_1$ and q$^𝑎_1$.

Maity, Avishek [Technische Univ. München, Garching↗
NASA NTRS2000

When is O+ Observed in the High Altitude Polar Cap?

Solar wind and IMF properties are correlated with the properties of O+ and H+ in the polar cap at altitudes greater than 5.5 Re geocentric using the Thermal Ion Dynamics Experiment (TIDE) on the Polar satellite. O+ is of primary interest in this study because the fraction of O+ present in the magnetosphere is commonly used as a measure of the ionospheric contribution to the magnetosphere. O+ is observed to be most abundant at lower latitudes when the solar wind speed is low and across most of the polar cap at high solar winds speeds and Kp. As the solar wind dynamic pressures increases more O+ is present in the polar cap. The O+ density is also shown to be more highly correlated with the solar wind dynamic pressure when IMF Bz is positive. H+ was not as well correlated with solar wind and IMF parameters although some correlation with IMF By is observed. H+ is more plentiful when IMF By is negative than when it is positive. In this data set H+ is very dominate so that if this plasma makes it to the plasma sheet its contribution to the plasma sheet would have a very low O+ to H+ ratio.

Elliott, H. A.↗
DOE OSTI2024

Dynamical defects in a two-dimensional Wigner crystal: Self-doping and kinetic magnetism

We study the quantum dynamics of interstitials and vacancies in a two-dimensional Wigner crystal (WC) using a semi-classical instanton method that is asymptotically exact at low density, i.e., in the r s → ∞ limit. Here, the dynamics of these point defects mediates magnetism with much higher energy scales than the exchange energies of the pure WC. Via exact diagonalization of the derived effective Hamiltonians in the single-defect sectors, we find the dynamical corrections to the defect energies. The resulting expression for the interstitial (vacancy) energy extrapolates to 0 at r s = r mit ≈ 70 (r s ≈ 30), suggestive of a self-doping instability to a partially melted WC for some range of r s below r mit . We thus propose a “metallic electron crystal” phase of the two-dimensional electron gas at intermediate densities between a low density insulating WC and a high density Fermi fluid.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Refractive index of lithium fluoride at high dynamic stresses

Alkali halides are prototypical ionic solids whose refractive index is a fundamental property related to their lattice structure and ionic polarizability. In particular, lithium fluoride (LiF) has the largest band gap of any known transparent material and maintains transparency at high pressures, making it well suited for use as an optical window in dynamic compression experiments. While empirical fits to the measured density dependence of the refractive index have been provided, a model that is valid over the entire pressure range of experiments and based on a polarization-based theoretical description is lacking. We present a refractive index model for dynamically compressed LiF based on the Lorentz-Lorenz equation, where the molecular polarizability is determined using a single oscillator model with a strain polarizability parameter Λ=0.73. Here, we show that our modeling approach provides an excellent match to the LiF refractive index data for both shock and ramp compression experiments to 900 GPa (density compression greater than threefold). Additionally, updated fits are provided to determine the refractive index correction for LiF windows used in dynamic compression experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Terahertz parametric amplification as a reporter of exciton condensate dynamics

Condensates are a hallmark of emergence in quantum materials with superconductors and charge density wave as prominent examples. An excitonic insulator (EI) is an intriguing addition to this library, exhibiting spontaneous condensation of electron-hole pairs. However, condensate observables can be obscured through parasitic coupling to the lattice. Time-resolved terahertz (THz) spectroscopy can disentangle such obscurants through measurement of the quantum dynamics. We target Ta 2 NiSe 5 , a putative room-temperature EI where electron-lattice coupling dominates the structural transition (T c = 326 K), hindering identification of excitonic correlations. A pronounced increase in the THz reflectivity manifests following photoexcitation and exhibits a BEC-like temperature dependence. This occurs well below the T c , suggesting a novel approach to monitor exciton condensate dynamics. Nonetheless, dynamic condensate-phonon coupling remains as evidenced by peaks in the enhanced reflectivity spectrum at select infrared-active phonon frequencies. This indicates that parametric reflectivity enhancement arises from phonon squeezing, validated using Fresnel-Floquet theory and density functional calculations. In conclusion, our results highlight that coherent dynamics can drive parametric stimulated emission with concomitant possibilities, including entangled THz photon generation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Interactions between Per- and Polyfluoroalkyl Substances (PFAS) at the Water–Air Interface

Per- and polyfluoroalkyl substances (PFAS)--so-called “forever chemicals”--contaminate the drinking water of about 100 million people in the U.S. alone and are inefficiently removed by standard treatment techniques. A key property of these compounds that underlies their fate and transport and the efficacy of several promising remediation approaches is that they accumulate at the water−air interface. This phenomenon remains incompletely understood, particularly under conditions relevant to natural and treatment systems where water−air interfaces often carry significant loads of other organic contaminants or natural organic matter. To understand the impact of organic loading on PFAS adsorption, we carried out molecular dynamics simulations of PFAS at varying interfacial densities. We find that adsorbed PFAS form strong mutual interactions (attraction between perfluoroalkyl chains and electrostatic interactions among charged head groups) that give rise to ordered interfacial coatings. Furthermore, these interactions often involve near-cancellation of hydrophobic attraction and Coulomb repulsion. Our findings explain an apparent paradox whereby PFAS adsorption isotherms often suggest minimal mutual interactions while simultaneously displaying a high sensitivity to the composition and density of interfacial coatings. Consideration of the compounds present with PFAS at the interface has the potential to allow for more accurate predictions of fate and transport and the design of more efficient remediation approaches.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Laser-driven flash x-ray radiography of a shocked metallic foil

Characterizing hydrodynamic instability evolution in millimeter-scale, high-Z foils is crucial for understanding complex phenomena in high-energy-density physics. Here, we demonstrate a proof-of-concept, laser-driven flash x-ray radiography platform tailored for two-dimensional linear density mapping in shocked high-Z foils. Using chromium (Cr) foils with internal shockwaves (∼100 μm width), our platform achieves a spatial resolution of 59.8 ± 1.4 μm by employing a broadband x-ray source extending into the hundreds of keV range. The setup combines a compound parabolic concentrator cone with a tantalum wire target, a magnetic field to deflect residual transmitted electrons, and a copper casing to shield the sides and rear of the image plate pack. By varying the delay of the short-pulse beam driving the flash x-ray source, we resolve shockwave dynamics, specifically the velocity, position, width, and density profile, within the Cr foil. Reported experimental results are consistent with the corresponding hydrodynamics and radiation transport simulations, which accurately reproduce the measured electron and x-ray source terms. These developments enable the conversion of shockwave radiographs into two-dimensional density maps, enhancing interpretability for hydrodynamic instability evolution applications and validating the simulation approach.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Phase‐Change‐Memory Process at the Limit: A Proposal for Utilizing Monolayer Sb 2 Te 3

Abstract One central task of developing nonvolatile phase change memory (PCM) is to improve its scalability for high‐density data integration. In this work, by first‐principles molecular dynamics, to date the thinnest PCM material possible (0.8 nm), namely, a monolayer Sb 2 Te 3 , is proposed. Importantly, its SET (crystallization) process is a fast one‐step transition from amorphous to hexagonal phase without the usual intermediate cubic phase. An increased spatial localization of electrons due to geometrical confinement is found to be beneficial for keeping the data nonvolatile in the amorphous phase at the 2D limit. The substrate and superstrate can be utilized to control the phase change behavior: e.g., with passivated SiO 2 (001) surfaces or hexagonal Boron Nitride, the monolayer Sb 2 Te 3 can reach SET recrystallization in 0.54 ns or even as fast as 0.12 ns, but with unpassivated SiO 2 (001), this would not be possible. Besides, working with small volume PCM materials is also a natural way to lower power consumption. Therefore, the proposed PCM working process at the 2D limit will be an important potential strategy of scaling the current PCM materials for ultrahigh‐density data storage.

2D limit↗
DOE OSTI2022

Implementation of real‐time TDDFT for periodic systems in the open‐source PySCF software package

Abstract We present a new implementation of real‐time time‐dependent density functional theory (RT‐TDDFT) for calculating excited‐state dynamics of periodic systems in the open‐source Python‐based PySCF software package. Our implementation uses Gaussian basis functions in a velocity gauge formalism and can be applied to periodic surfaces, condensed‐phase, and molecular systems. As representative benchmark applications, we present optical absorption calculations of various molecular and bulk systems and a real‐time simulation of field‐induced dynamics of a (ZnO) 4 molecular cluster on a periodic graphene sheet. We present representative calculations on optical response of solids to infinitesimal external fields as well as real‐time charge‐transfer dynamics induced by strong pulsed laser fields. Due to the widespread use of the Python language, our RT‐TDDFT implementation can be easily modified and provides a new capability in the PySCF code for real‐time excited‐state calculations of chemical and material systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Effect of resistivity on poloidal asymmetries in electron density in the edge and scrape off layer in 3D full-F gyro-fluid simulations with FELTOR

In this contribution, we analyze the poloidal asymmetries in electron density in the edge and scrape-off layer (SOL) in a COMPASS-sized, diverted tokamak with the 3D full-F, isothermal, electromagnetic, and gyro-fluid model FELTOR. The study is performed for different simulations that span over 2 orders of magnitude in resistivity. The poloidal asymmetries of density are evaluated in the edge and the SOL relative to the outer midplane (OMP), where the highest densities are usually found. In the closed magnetic surfaces, the relative poloidal asymmetry with respect to the OMP is not larger than 20% independently of the plasma resistivity. For the open field lines in the SOL, the relative density asymmetry can range from 55% for the highest resistivity to around 40% for the lowest. The lowest densities inside the separatrix are found between the inner midplane and the top of the magnetic configuration, away from the X-point. In the SOL it is usually close to the X-point in the high field side. The observations in the closed field lines are consistent with ballooning transport but in the SOL oppose experimental evidence for high-density plasmas. In conclusion, this indicates the necessity for more complex physics to reproduce the experimental observations in the SOL for higher density plasmas, such as neutral-plasma dynamics and realistic divertor conditions.

3D full-f gyrofluid↗
DOE OSTI2020

Observation of Universal Quench Dynamics and Townes Soliton Formation from Modulational Instability in Two-Dimensional Bose Gases

We experimentally study universal nonequilibrium dynamics of two-dimensional atomic Bose gases quenched from repulsive to attractive interactions. Here, we observe the manifestation of modulational instability that, instead of causing collapse, fragments a large two-dimensional superfluid into multiple wave packets universally around a threshold atom number necessary for the formation of Townes solitons. We confirm that the density distributions of quench-induced solitary waves are in excellent agreement with the stationary Townes profiles. Furthermore, our density measurements in the space and time domain reveal detailed information about this dynamical process, from the hyperbolic growth of density waves, the formation of solitons, to the subsequent collision and collapse dynamics, demonstrating multiple universal behaviors in an attractive many-body system in association with the formation of a quasistationary state.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Using limited neural networks to assess relative mechanistic influence on shock heating in granular solids

The rapid compaction of granular media results in localized heating that can induce chemical reactions, phase transformations, and melting. However, there are numerous mechanisms in play that can be dependent on a variety of microstructural features. Machine learning techniques such as neural networks offer a ubiquitous method to develop models for physical processes. Limiting what kind of microstructural information is used as an input and assessing normalized changes in network error, the relative importance of different mechanisms can be inferred. Here we utilize binned, initial density information as network inputs to predict local shock heating in a granular high explosive trained from large-scale molecular dynamics simulations. In this study, the spatial extent of the density field used in the network is altered to assess the importance and relevant length scales of the physical mechanisms in play, where different microstructural features result in different predictive capabilities.

36 MATERIALS SCIENCE↗