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At least 1,459 records · Page 81

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DOE OSTI2016

ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation is presented in this paper. The final 12-parameter functional form is selected from approximately 10 × 10 9 candidate fits that are trained on a training set of 870 data points and tested on a primary test set of 2964 data points. The resulting density functional, ωB97M-V, is further tested for transferability on a secondary test set of 1152 data points. For comparison, ωB97M-V is benchmarked against 11 leading density functionals including M06-2X, ωB97X-D, M08-HX, M11, ωM05-D, ωB97X-V, and MN15. Encouragingly, the overall performance of ωB97M-V on nearly 5000 data points clearly surpasses that of all of the tested density functionals. Finally, in order to facilitate the use of ωB97M-V, its basis set dependence and integration grid sensitivity are thoroughly assessed, and recommendations that take into account both efficiency and accuracy are provided.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Study of the time-resolved, 3-dimensional current density distribution in solid metallic liners at 1 MA

We present a study of the time varying current density distribution in solid metallic liner experiments at the 1MA level. Measurements are taken using an array of magnetic field probes which provide 2D triangulation of the average centroid of the drive current in the load at 3 discrete axial positions. These data are correlated with gated optical self-emission imaging which directly images the breakdown and plasma formation region. Results show that the current density is azimuthally non-uniform, and changes significantly throughout the 100ns experimental timescale. Magnetic field probes show clearly motion of the current density around the liner azimuth over 10ns timescales. If breakdown is initiated at one azimuthal location, the current density remains non-uniform even over large spatial extents throughout the current drive. The evolution timescales are suggestive of a resistive diffusion process or uneven current distributions among simultaneously formed but discrete plasma conduction paths.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Novel analysis technique for measuring edge density fluctuation profiles with reflectometry in the Large Helical Device

A new method for measuring density fluctuation profiles near the edge of plasmas in the Large Helical Device (LHD) has been developed utilizing reflectometry combined with pellet-induced fast density scans. Reflectometer cutoff location was calculated by proportionally scaling the cutoff location calculated with fast far infrared laser interferometer (FIR) density profiles to match the slower time resolution results of the ray-tracing code LHD-GAUSS. Plasma velocity profile peaks generated with this reflectometer mapping were checked against velocity measurements made with charge exchange spectroscopy (CXS) and were found to agree within experimental uncertainty once diagnostic differences were accounted for. Measured density fluctuation profiles were found to peak strongly near the edge of the plasma, as is the case in most tokamaks. These measurements can be used in the future to inform inversion methods of phase contrast imaging (PCI) measurements. This result was confirmed with both a fixed frequency reflectometer and calibrated data from a multi-frequency comb reflectometer, and this method was applied successfully to a series of discharges. The full width at half maximum of the turbulence layer near the edge of the plasma was found to be only 1.5–3 cm on a series of LHD discharges, less than 5% of the normalized minor radius.

47 OTHER INSTRUMENTATION↗

DOE OSTI2018

Gradient-based stochastic estimation of the density matrix

Fast estimation of the single-particle density matrix is key to many applications in quantum chemistry and condensed matter physics. The best numerical methods leverage the fact that the density matrix elements f(H) ij decay rapidly with distance rij between orbitals. This decay is usually exponential. However, for the special case of metals at zero temperature, algebraic decay of the density matrix appears and poses a significant numerical challenge. Here, we introduce a gradient-based probing method to estimate all local density matrix elements at a computational cost that scales linearly with system size. For zero-temperature metals, the stochastic error scales like S -(d+2)/2d , where d is the dimension and S is a prefactor to the computational cost. The convergence becomes exponential if the system is at finite temperature or is insulating.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Plasma density injection and flow during coaxial helicity injection in a tokamak

Whole device, resistive MHD simulations of spheromaks and tokamaks have used a large diffusion coefficient that maintains a nearly constant density throughout the device. In the present work, helicity and plasma are coinjected into a low-density plasma in a tokamak with a small diffusion coefficient. As in previous simulations [Hooper et al., Phys. Plasmas 20, 092510 (2013)], a flux bubble is formed, which expands to fill the tokamak volume. The injected plasma is non-uniform inside the bubble. The flow pattern is analyzed; when the simulation is not axisymmetric, an n = 1 mode on the surface of the bubble generates leakage of plasma into the low-density volume. Closed flux is generated following injection, as in experiments and previous simulations. The result provides a more detailed physics analysis of the injection, including density non-uniformities in the plasma that may affect its use as a startup plasma [Raman et al., Phys. Rev. Lett. 97, 175002 (2006)].

Hooper, E. B. (ORCID:0000000251197451)↗

DOE OSTI2018

Predicting vapor liquid equilibria using density functional theory: A case study of argon

Predicting vapor liquid equilibria (VLE) of molecules governed by weak van der Waals (vdW) interactions using the first principles approach is a significant challenge. Due to the poor scaling of the post Hartree-Fock wave function theory with system size/basis functions, the Kohn-Sham density functional theory (DFT) is preferred for systems with a large number of molecules. However, traditional DFT cannot adequately account for medium to long range correlations which are necessary for modeling vdW interactions. Recent developments in DFT such as dispersion corrected models and nonlocal van der Waals functionals have attempted to address this weakness with a varying degree of success. In this work, we predict the VLE of argon and assess the performance of several density functionals and the second order Møller-Plesset perturbation theory (MP2) by determining critical and structural properties via first principles Monte Carlo simulations. PBE-D3, BLYP-D3, and rVV10 functionals were used to compute vapor liquid coexistence curves, while PBE0-D3, M06-2X-D3, and MP2 were used for computing liquid density at a single state point. Here, the performance of the PBE-D3 functional for VLE is superior to other functionals (BLYP-D3 and rVV10). At T = 85 K and P = 1 bar, MP2 performs well for the density and structural features of the first solvation shell in the liquid phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Helical instability in MagLIF due to axial flux compression by low-density plasma

The MagLIF (Magnetized Liner Inertial Fusion) experiment at Sandia National Labs is one of the three main approaches to inertial confinement fusion. Radiographic measurements of the imploding liner have shown helical structuring that was not included in MagLIF scaling calculations but that could fundamentally change the viability of the approach. We present the first MagLIF linear dynamics simulations, using extended magnetohydrodynamical (XMHD) as well as standard MHD modeling, that reproduce these helical structures, thus enabling a physical understanding of their origin and development. Specifically, it is found that low-density plasma from the simulated power flow surfaces can compress the axial flux in the region surrounding the liner, leading to a strong layer of axial flux on the liner. The strong axial magnetic field on the liner imposes helical magneto-Rayleigh-Taylor perturbations into the imploding liner. A detailed comparison of XMHD and MHD modeling shows that there are defects in the MHD treatment of low-density plasma dynamics that are remedied by inclusion of the Hall term that is included in our XMHD model. In order to obtain fair agreement between XMHD and MHD, great care must be taken in the implementation of the numerics, especially for MHD. Even with a careful treatment of low-density plasma, MHD exhibits significant shortcomings that emphasize the importance of using XMHD modeling in pulsed-power driven high-energy-density experiments. As a result, the present results may explain why past MHD modeling efforts have failed to produce the helical structuring without initially imposing helical perturbations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

X-ray streaked refraction enhanced radiography for inferring inflight density gradients in ICF capsule implosions

In the quest for reaching ignition of deuterium-tritium (DT) fuel capsule implosions, experiments on the National Ignition Facility (NIF) have shown lower final fuel areal densities than simulated. Possible explanations for reduced compression are higher preheat that can increase the ablator-DT ice density jump and induce mix at that interface or reverberating shocks. We are hence developing x-ray Refraction Enhanced Radiography (RER) to infer the inflight density profiles in layered fuel capsule implosions. We use a 5 μm slit backlit by a Ni 7.8 keV He-α NIF laser driven x-ray source positioned at 20 mm from the capsule to cast refracted images of the inflight capsule onto a streak camera in a high magnification (M ~ 60×) setup. Our first experiments have validated our setup that recorded a streaked x-ray fringe pattern from an undriven high density carbon (HDC) capsule consistent with ray tracing calculations at the required ~6 μm and 25 ps resolution. Streaked RER was then applied to inflight layered HDC capsule implosions using a hydrogen-tritium fuel mix rather than DT to reduce neutron yields and associated backgrounds. The first RER of an imploding capsule revealed strong features associated with the ablation front and ice-ablator interface that are not visible in standard absorption radiographs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Instability growth seeded by DT density perturbations in ICF capsules

Identifying and controlling hydrodynamic instabilities is vital to inertial confinement fusion. We use simulations to examine the growth of several defects seeded in the deuterium-tritium (DT) fuel layer. First, we examine the growth of bulk density fluctuations in a solid DT ice layer. These density perturbations grow with amplitudes similar to surface defects, however the high-mode ( m > 40) growth structures differ. We also consider the wetted foam capsule design, where density perturbations can be seeded by foam inhomogeneity. Simulations show that foam-seeded perturbations grow similarly to pure DT density seeds at low modes ( m < 40), but at higher modes, the foam seeds grow significantly more. Next, we simulate the growth of two common multimode ice defects, grooves, and bubbles, and find that bubbles are significantly less harmful than grooves of similar width. Lastly, we explore shimming the ablator to counteract surface roughness and show that instability growth from low-mode roughness can be effectively mitigated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Effects of nitrogen on the interface density of states distribution in 4H-SiC metal oxide semiconductor field effect transistors: Super-hyperfine interactions and near interface silicon vacancy energy levels

The performance of silicon carbide (SiC)-based metal-oxide-semiconductor field-effect transistors (MOSFETs) is greatly enhanced by a post-oxidation anneal in NO. These anneals greatly improve effective channel mobilities and substantially decrease interface trap densities. In this work, we investigate the effect of NO anneals on the interface density of states through density functional theory (DFT) calculations and electrically detected magnetic resonance (EDMR) measurements. EDMR measurements on 4H-silicon carbide (4H-SiC) MOSFETs indicate that NO annealing substantially reduces the density of near interface SiC silicon vacancy centers: it results in a 30-fold reduction in the EDMR amplitude. The anneal also alters post-NO anneal resonance line shapes significantly. EDMR measurements exclusively sensitive to interface traps with near midgap energy levels have line shapes relatively unaffected by NO anneals, whereas the measurements sensitive to defects with energy levels more broadly distributed in the 4H-SiC bandgap are significantly altered by the anneals. Using DFT, we show that the observed change in EDMR linewidth and the correlation with energy levels can be explained by nitrogen atoms introduced by the NO annealing substituting into nearby carbon sites of silicon vacancy defects.

42 ENGINEERING↗

DOE OSTI2019

Inferring fuel areal density from secondary neutron yields in laser-driven magnetized liner inertial fusion

A technique to infer the areal density ρR of compressed deuterium (D) in cylindrical implosions from the ratio of secondary D–T (deuterium–tritium) neutrons to primary D–D neutrons is described and evaluated. For ρR to be proportional to the ratio of D–T to D–D yield, the increase in the D–T fusion cross section with collisional slowing of the tritium must be small, requiring where TkeV is the electron temperature in keV. The technique is applied to results from laser-driven magnetized liner inertial fusion (MagLIF) targets on OMEGA, where ρR is certainly less than 4 mg/cm 2 . OMEGA MagLIF targets do not achieve a sufficiently high, radially integrated, axial magnetic field BR to confine the tritium, as occurs in Z MagLIF targets, because they are ~10× smaller in radius. The inferred areal densities show that fuel convergence is reduced by preheating, by an applied axial magnetic field, and by increasing the initial fuel density, which are key features of the MagLIF scheme. The results are compared with 1-D and 2-D magnetohydrodynamic simulations for nominal laser and target parameters, which predict areal densities 2× to 3× higher than the measurements.

Davies, J. R.↗

DOE OSTI2019

Characterization of a 100 micrometer-scale cryogenically cooled gas jet for near-critical density laser-plasma experiments

In this work, we present the design and characterization of a thin, high density pulsed gas jet for use in the study of near critical laser plasma interactions with ultrashort Ti:sapphire laser pulses. The gas jet uses a range of capillary nozzles with inner diameters between 50 and 150 μm and is operated in the sonic regime. Cryogenic cooling of the gas valve body to -160°C provides the necessary density enhancement for reaching overcritical plasma densities at λ = 800 nm (N cr ≈ 1.7 × 1021 cm -3 ) using hydrogen gas at jet backing pressures below 1000 psi. Under certain conditions, fast expansion of the gas from a nozzle can lead to formation of clusters; here, we use our previously demonstrated all-optical method to estimate the cluster mean size and density. For the jets studied here, we find that cluster formation only begins at distances from the nozzle exit greater than a few times the nozzle orifice diameter.

47 OTHER INSTRUMENTATION↗

DOE OSTI2019

Argon metastable and resonant level densities in Ar and Ar/Cl 2 discharges used for the processing of bulk niobium

In this work, a comparative analysis of two popular spectroscopy techniques is conducted in a coaxial cylindrical capacitively coupled discharge designed for the plasma processing of superconducting radio frequency (SRF) cavities. The density of the metastable and resonant levels in Ar is measured in both Ar and Ar/Cl 2 discharges to properly characterize the unique discharge system and aid in the development of a cavity etching routine. The first method, deemed the “branching fraction method,” utilizes the sensitivity of photon reabsorption of radiative decay to measure the lower state (metastable and resonant) densities by taking ratios of spectral lines with a common upper level. This method has been gaining popularity as it does not require any a priori knowledge about the electron energy distribution. The second method is a tunable diode laser absorption spectroscopy technique that measures the thermal Doppler broadening of spectral lines, from which the neutral gas temperature and lower state density of the transition can be evaluated. The two methods were conducted in tandem, while external parameters that were empirically determined to be important to the etching mechanism of SRF cavities are varied. Relationships between the excited state densities and the external parameters are presented for both spectroscopy methods and conclusions about the effects of these parameters on the discharge are stated when appropriate.

Plasma properties and parameters↗

DOE OSTI2022

Microscopic-macroscopic level densities for low excitation energies

Level density ρ(E,Q) is derived within the micro-macroscopic approximation (MMA) for a system of strongly interacting Fermi particles with the energy E and additional integrals of motion Q , in line with several topics of the universal and fruitful activity of A. S. Davydov. Within the extended Thomas Fermi and semiclassical periodic orbit theory beyond the Fermi-gas saddle-point method, we obtain ρ ∝ I ν (S)/S ν , where I ν (S) is the modified Bessel function of the entropy S . For small shell-structure contribution, one finds ν = κ/2 + 1, where κ is the number of additional integrals of motion. This integer number is a dimension of Q, Q = { N, Z , …} for the case of two-component atomic nuclei, where N and Z are the numbers of neutrons and protons, respectively. For much larger shell structure contributions, one obtains ν = κ /2 + 2. The MMA level density ρ reaches the well-known Fermi gas asymptote for large excitation energies and the finite micro-canonical combinatoric limit for low excitation energies. Further, the additional integrals of motion can also be the projection of the angular momentum of a nuclear system for nuclear rotations of deformed nuclei, number of excitons for collective dynamics, and so on. Fitting the MMA total level density ρ( E , Q) for a set of the integrals of motion Q = { N, Z }, to experimental data on a long nuclear isotope chain for low excitation energies, one obtains the results for the inverse level-density parameter K , which differs significantly from those of neutron resonances due to shell, isotopic asymmetry, and pairing effects.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Gas density structure of supersonic flows impinged on by thin blades for laser-plasma accelerator targets

Density transition injection is an effective technique for controllably loading electrons into a trapped phase for laser plasma accelerators. One common technique to achieve the required fluid structure is to impinge a thin blade on the plume of a supersonic nozzle. Density transitions induced in this way are often assumed to be bow shocks and therefore sharp, but simulations and fluorescence measurements presented in this work show that in many cases of interest, the density transition accessible to a laser propagating transverse to the shock is an intercepting shock, and therefore, shock thickness and density vary with pressure, laser height, and blade position. The fluid dynamics of a supersonic nozzle impinged on by a thin, flat object are explored through simulations and relevant features are verified via planar laser-induced fluorescence measurements. Overall, the implications of the results for tuning electron beam injectors in laser plasma accelerators are discussed.

42 ENGINEERING↗

DOE OSTI2020

A novel method to measure ion density in ICF experiments using x-ray spectroscopy of cylindrical tracers

The indirect drive approach to inertial confinement fusion has undergone important advances in the past few years. Improvements in temperature and density diagnostic methods are leading to more accurate measurements of the plasma conditions inside the Hohlraum and therefore to more efficient experimental designs. The implementation of dot spectroscopy has proven to be a versatile approach to extracting space- and time-dependent electron temperatures. In this method, a microdot of a mid-Z material is placed inside the Hohlraum and its K-shell emission spectrum is used to determine the plasma temperature. However, radiation transport of optically thick lines acting within the cylindrical dot geometry influences the outgoing spectral distribution in a manner that depends on the viewing angle. This angular dependence has recently been studied in the high energy density regime at the OMEGA laser facility, which allowed us to design and benchmark appropriate radiative transfer models that can replicate these geometric effects. By combining these models with the measurements from the dot spectroscopy experiments at the National Ignition Facility, we demonstrate here a novel technique that exploits the transport effects to obtain time-resolved measurements of the ion density of the tracer dots, without the need for additional diagnostics. Furthermore, we find excellent agreement between experiment and simulation, opening the possibility of using these geometric effects as a density diagnostic in future experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations

Density functional approximations are known to significantly overestimate the polarizabilities of long chain-like molecules. We study the static electric dipole polarizabilities and the vertical ionization potentials of polyacenes from benzene to pentacene using the Fermi-L\"owdin orbital based self-interaction corrected (FLOSIC) density functional method. The orbital-by-orbital self-interaction correction corrects for the overestimation tendency of density functional approximations. The polarizabilities calculated with FLOSIC-DFA are however overly corrected. We also tested the recently developed locally-scaled self-interaction correction (LSIC) method on the polyacenes. The local-scaling method applies full SIC in the one-electron regions and restores the proper behavior of the SIC exchange-correlation functionals in the uniform density limit. The results show that LSIC removes the overcorrection tendency of the FLOSIC-DFA and produces results that are in excellent agreement with reference CCSD values. The vertical ionization potentials with LSIC also show good agreement with available experimental values.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2022

Argon metastable density and temperature of a 43 GHz microplasma

Argon (1s 5 ) metastable density and translational gas temperature are experimentally measured using laser diode absorption spectroscopy within a 43 GHz microplasma. The plasma is initiated and sustained within a photonic crystal constructed from a rectangular array of alumina rods, each 1 mm in diameter. This configuration generates stable microplasma from 10 to 600 Torr using millimeter wave power from 100 to 1200 mW. The metastable density is in the order of 10 18 m –3 at low pressure. However, Ar(1s 5 ) density decreases to undetectable levels with increasing pressure and wave power. The gas temperature is extracted from the Lorentzian line shape of the absorption profile at 811.53 nm. The gas temperature increases from approximately 400 K at low pressure to 2000 K at 320 Torr (427 mbar, 4.27 × 10 4 Pa). Furthermore, these data are compared with previous results and suggest that the microplasma has a dense core of electrons that depletes the metastable density at high gas pressure and wave power.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗