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DOE OSTI2021

Measurement of the Ar ( e , e ' p ) and Ti ( e , e ' p ) cross sections in Jefferson Lab Hall A

The E12-14-012 experiment, performed in Jefferson Lab Hall A, has collected exclusive electron-scattering data ( e , e ' p ) in parallel kinematics using natural argon and natural titanium targets. In this study we report the first results of the analysis of the data set corresponding to beam energy 2222 GeV, electron scattering angle 21 . 5 ° , and proton emission angle – 50 ° . The differential cross sections, measured with ≈ 4 % uncertainty, have been studied as a function of missing energy and missing momentum, and compared to the results of Monte Carlo simulations, obtained from a model based on the distorted-wave impulse approximation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1982

DE-1 observations of counterstreaming electrons at high altitudes

Observations of plasma at altitudes of 2-3 earth radii with the High Altitude Plasma Instrument (HAPI) on DE-1 indicate two distinct types of counterstreaming electron events. The type 1 event is characterized by two Maxwellian distribution functions, an isotropic high-temperature component and a field-aligned low temperature component. The type 2 event is distinguished by beams parallel and antiparallel to the magnetic field direction. The observations suggest two distinct mechanisms for accelerating counterstreaming electrons. Type 1 events appear to involve wave-particle interactions while type 2 events imply direct acceleration by oppositely-directed electric fields pointing toward the satellite along magnetic field lines.

Lin, C. S.↗

NASA NTRS1987

Some aspects of double layer formation in a plasma constrained by a magnetic mirror

The shift from wave-generated anomalous resistivity toward the more large-scale effects of magnetic confinement of current carrying plasmas was inspired by the more extensive data on auroral particle distribution functions that were made available, data that may often seem consistent with a dissipation-free acceleration of auroral electrons over an extended altitude range. Efforts to interpret these data have brought new vigor to the concept that a smooth and static electric field can be self-consistently generated by suitable pitch angle anisotropies among the high altitude particle populations, different for electrons and ions, and that such an electric field is both necessary and sufficient to maintain the plasma in a quasi-neutral steady state. Certain aspects of this concept are reviewed and criticized, both from a general theoretical standpoint and from the standpoint of what is known about the magnetospheric environment. It is argued that this concept has flaws and that the actual physical problem is considerably more complicated, requiring a more complex electric field, possibly including double layer structures.

Lennartsson, W.↗

NASA NTRS2004

Calculation of the Full Scattering Amplitude without Partial Wave Decomposition: Inclusion of Exchange - 2

The development of a practical method of accurately calculating the full scattering amplitude, without making a partial wave decomposition is continued. The method is developed in the context of electron-hydrogen scattering, and here exchange is dealt with by considering e-H scattering in the static exchange approximation. The Schroedinger equation in this approximation can be simplified to a set of coupled integro-differential equations. The equations are solved numerically for the full scattering wave function. The scattering amplitude can most accurately be calculated from an integral expression for the amplitude; that integral can be formally simplified, and then evaluated using the numerically determined wave function. The results are essentially identical to converged partial wave results.

Shertzer, Janine↗

NASA NTRS2011

High-Efficiency Ka-Band Waveguide Two-Way Asymmetric Power Combiner

NASA is planning a number of Space Exploration, Earth Observation and Space Science missions where Ka-band solid-state power amplifiers (SSPAs) could have a role. Monolithic microwave integrated circuit (MMIC) based SSPAs with output powers on the order of 10 W at Ka-band frequencies would be adequate to satisfy the data transmission rate requirements at the distances involved. MMICs are a type of integrated circuit fabricated on a GaAs wafer, which operates at micro wave frequencies and performs the function of signal amplification. The highest power Ka-band (31.8 to 32.3 GHz) SSPA to have flown in space had an output power of 2.6 W with an overall efficiency of 14.3 percent. This SSPA was built around discrete GaAs pHEMT (high electron mobility transistor) devices and flew aboard the Deep Space One spacecraft. State-of-the-art GaAs pHEMT-based MMIC power amplifiers (PAs) can deliver RF power at Ka-band frequencies anywhere from 3 W with a power added efficiency (PAE) of 32 percent to 6 W with a PAE of 26 percent. However, to achieve power levels higher than 6 W, the output of several MMIC PAs would need to be combined using a high-efficiency power combiner. Conventional binary waveguide power combiners, based on short-slot and magic-T circuits, require MMIC PAs with identical amplitude and phase characteristics for high combining efficiency. However, due to manufacturing process variations, the output powers of the MMIC PAs tend to be unequal, and hence the need to develop unequal power combiners. A two-way asymmetric magic-T based power combiner for MMIC power amplifiers, which can take in unequal inputs, has been successfully designed, fabricated, and characterized over NASA s Deep Space Network (DSN) frequency range of 31.8 to 32.3 GHz. The figure is a transparent view of the a sym - metric combiner that shows the 4-port configuration and the internal structure. The rod, post, and iris are positioned by design to achieve the desired asymmetric power ratio, phase equality, and port isolation. Although the combiner was designed for an input power ratio of 2:1, it can be custom-designed for any arbitrary power ratio and frequency range. The manufactured prototype combiner was precision machined from aluminum and is less than 2 in.3 (32.8 cm3). Previously investigated rectangular waveguide unequal power combiners were based on shunt/series coupling slots, E-plane septums, or H-plane T-junctions. All the prior art unequal power combiners operated at or below X-band (10 GHz) frequencies and were primarily used in the feed network of antenna arrays. The only reported asymmetric magic-T was developed as a 2:1 power divider for operation at a much lower frequency, around 500 MHz. The measured power ratio when tested as a power divider was very close to 2 and the phase balance was within 2.6, resulting in near ideal performance. When tested as a combiner using two MMIC SSPAs with a 2:1 power output ratio, an efficiency greater than 90 percent was demonstrated over the 500 MHz DSN frequency range. The return loss at the combiner output port (1) was greater than 18 dB and the input port (2 and 3) isolation was greater than 22 dB. The results show the asymmetric combiner to be a good candidate for high-efficiency power combining of two or more SSPAs needed to achieve the 6 to 10 W required by space communications systems of future NASA missions.

Wintucky, E. G.↗

NASA NTRS1973

Solar wind density model from km-wave type III bursts.

The analysis of type III bursts observed from the OGO-5 satellite between 3.5 MHz and 50 kHz gives an empirical expression for the frequency drift rate as a function of frequency that is valid from 75 kHz to 550 MHz. Using this expression and some simplifying assumptions we obtain indirectly an empirical formula for the electron density distribution of the solar wind to 1 AU which is consistent with published values of electron density and with observed type III burst drift rates.

Alvarez, H.↗

DOE OSTI2020

Ion versus Electron Heating in Compressively Driven Astrophysical Gyrokinetic Turbulence

The partition of irreversible heating between ions and electrons in compressively driven (but subsonic) collisionless turbulence is investigated by means of nonlinear hybrid gyrokinetic simulations. We derive a prescription for the ion-to-electron heating ratio Q i /Q e as a function of the compressive-to-Alfvénic driving power ratio P compr /P AW , of the ratio of ion thermal pressure to magnetic pressure β i , and of the ratio of ion-to-electron background temperatures T i /T e . It is shown that Q i /Q e is an increasing function of P compr /P AW . When the compressive driving is sufficiently large, Q i /Q e approaches ≃P compr /P AW . This indicates that, in turbulence with large compressive fluctuations, the partition of heating is decided at the injection scales, rather than at kinetic scales. Analysis of phase-space spectra shows that the energy transfer from inertial-range compressive fluctuations to sub-Larmor-scale kinetic Alfvén waves is absent for both low and high β i , meaning that the compressive driving is directly connected to the ion-entropy fluctuations, which are converted into ion thermal energy. This result suggests that preferential electron heating is a very special case requiring low βi and no, or weak, compressive driving. Our heating prescription has wide-ranging applications, including to the solar wind and to hot accretion disks such as M87 and Sgr A*.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

RLAs WITH FFA ARCS FOR PROTONS AND ELECTRONS

Recirculating Linear Accelerators (RLAs) provide an efficient way of producing high-power, high-quality, continuous-wave hadron and lepton beams. However, their attractiveness had been limited by the cumbersomeness of multiple recirculating arcs and by the complexity of the spreader and recombiner regions. The latter problem sets one of the practical limitations on the maximum number of recirculations. We present an RLA design concept where the problem of multiple arcs is solved using the Fixed-Field Alternating gradient (FFA) design as in CBETA. The spreader/recombiner design is greatly simplified using an adiabatic matching approach. It allows for the spreader/recombiner function to be accomplished by a single beam line. The concept is applied to the designs of a high-power hadron accelerator being considered at ORNL and a CEBAF electron energy doubling project, FFA@CEBAF, being developed at Jefferson lab.

Morozov, V. S.↗

DOE OSTI2020

Green’s function coupled cluster simulation of the near-valence ionizations of DNA-fragments

Accurate description of the ionization process in DNA is crucial to the understanding of the DNA damage under exposure to ionizing radiation and the exploration of the potential application of DNA strands in nanoelectronics. In this work, by employing our recently developed Green’s function coupled-cluster library on supercomputing facilities, we have studied the spectral functions of several guanine–cytosine (G–C) base pair structures ([G–C]n, n = 1–3) for the first time in a relatively broad near-valence regime ([−25.0, −5.0] eV) in the coupled-cluster with singles and doubles level. Our focus is to give a preliminary many-body coupled-cluster understanding and guideline of the vertical ionization energy (VIE), spectral profile, and ionization feature changes of these systems as the system size expands in this near-valence regime. The results show that, as the system size expands, even though the lowest VIEs keep decreasing, the changes of spectral function profile and the relative peak positions get unexpectedly smaller. Further analysis of the ionized states associated with the most intensive peak in the spectral functions reveals non-negligible |2h, 1p⟩’s in the ionized wave functions of the considered G–C base pair systems. The leading |2h, 1p⟩’s associated with the main ionizations from the cytosine part of the G–C base pairs feature a transition from the intra-base-pair cytosine π → π* excitation to the inter-base-pair electron excitation as the size of G–C base pairs expands, which also indicates the minimum quantum region in the many-body calculations of DNA systems.

Peng, Bo (ORCID:0000000242267294)↗

DOE OSTI2022

Hyperspectral imaging of exciton confinement within a moiré unit cell with a subnanometer electron probe

Electronic and optical excitations in two-dimensional systems are distinctly sensitive to the presence of a moiré superlattice. Here we used cryogenic transmission electron microscopy and spectroscopy to simultaneously image the structural reconstruction and associated localization of the lowest-energy intralayer exciton in a rotationally aligned WS 2 -WSe 2 moiré superlattice. In conjunction with optical spectroscopy and ab initio calculations, we determined that the exciton center-of-mass wave function is confined to a radius of approximately 2 nanometers around the highest-energy stacking site in the moiré unit cell. Our results provide direct evidence that atomic reconstructions lead to the strongly confining moiré potentials and that engineering strain at the nanoscale will enable new types of excitonic lattices.

36 MATERIALS SCIENCE↗

NASA NTRS1974

Spin projection of single-determinant wavefunctions

The components of the one- and two-particle density matrices resulting from spin projection of a single-determinant wave function are rederived by the method of expansion in terms of the natural orbitals of charge density, and the results are found to diverge from those given by Harriman and Sando for the two-particle case. The theory is generalized to include molecules with unequal numbers of electrons and basis orbitals and is applied to a number of organic molecules and ions. The correctness and internal consistency of the results argue in favor of the modification described.

Phillips, D. H.↗

NASA NTRS1985

Calculations of atomic processes in Fe XVII

A synoptic study has been made of the neon-like ion Fe XVII in order to improve knowledge of its line production in high-temperature, low-density plasmas. The following were computed: (1) distorted wave, electron collision strengths from the ground level to all 88 levels with one n = 3 - or n = 4 electron; (2) a complete cascade matrix; (3) the contribution of resonances to the n = 3 level population rates; and (4) the resulting X-ray and EUV line emission coefficients as functions of temperature between T = 10 to the 5.6 and T = 10 to the 8.4 K. Results are presented for typical population rates, line emission coefficients fitted with a useful formula for spectrum calculations, and the dielectronic recombination rate.

Smith, B. W.↗

DOE OSTI2024

Impact of penetrating collisions of plasma ions on spectral line shapes

Spectral-line-broadening models have been moving towards including full Coulomb interactions between the atom and plasma, replacing the commonly used dipole approximation. The effects of the full Coulomb interaction have been thoroughly explored for plasma electrons, resulting in redshifts of spectral lines in high-energy-density plasmas. We explore the impact of a full Coulomb treatment on ion broadening. Penetrating collisions due to ions do not significantly impact the linewidths. The most significant aspect is the appearance of quasimolecular resonances in the far line wings, such as those previously observed in white-dwarf spectra. We identify several problems with the existing models. The most direct implementation causes the quasimolecular features to appear at the wrong photon energies. It is possible to include the detailed molecular structure, but this currently requires the Anderson-Talman approximation, which ignores the N-body properties of the plasma. We find that N-body effects can substantially broaden these quasimolecular features and even shift them, depending on the plasma conditions. We conclude that penetration of ions into the spatial extent of the radiator wave function does not strongly affect the usual diagnostics and may have a moderate to weak effect on opacity. Furthermore, the Rosseland mean opacity is weighted towards low-opacity regions of a spectrum, where these quasimolecular features are found.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1986

Electrostatic instabilities of velocity-space-shell distributions in magnetized plasmas

Electron instabilities of magnetized spherical shell distributions in velocity space with a colder Maxwellian background are investigated analytically with simulations using electrostatic particle codes. The resonant and nonresonant instabilities observed in the particle simulations are in agreement with zeros of the dielectric function, as found from the resonant approximations for waves with an electric field component along the magnetic field or by computation with a root solver code in the case of perpendicular propagation. Saturation of the instabilities is by nonlinear cyclotron resonance with the cold background in the resonant case or by nonstochastic cyclotron harmonic damping by the cold background in the nonresonant case. Instabilities invariably lead to perpendicular acceleration and heating of the cold background to velocities sometimes exceeding the shell velocity.

Sentman, D. D.↗

NASA NTRS2016

Electron Energization and Structure of the Diffusion Region During Asymmetric Reconnection

Results from particle-in-cell simulations of reconnection with asymmetric upstream conditions are reported to elucidate electron energization and structure of the electron diffusion region (EDR). Acceleration of unmagnetized electrons results in discrete structures in the distribution functions and supports the intense current and perpendicular heating in the EDR. The accelerated electrons are cyclotron turned by the reconnected magnetic field to produce the outflow jets, and as such, the acceleration by the reconnection electric field is limited, leading to resistivity without particle-particle or particle-wave collisions. A map of electron distributions is constructed, and its spatial evolution is compared with quantities previously proposed to be EDR identifiers to enable effective identifications of the EDR in terrestrial magnetopause reconnection.

magnetic reconnection↗

DOE OSTI2022

Comparison of the canonical transformation and energy functional formalisms for ab initio calculations of self-localized polarons

In materials with strong electron-phonon (e-ph) interactions, charge carriers can distort the surrounding lattice and become trapped, forming self-localized (small) polarons. We recently developed an ab initio approach based on canonical transformations to efficiently compute the formation and energetics of small polarons A different approach based on a Landau-Pekar energy functional has been proposed in the recent literature. Here in this work, we analyze and compare these two methods in detail. We show that the small polaron energy is identical in the two formalisms when using the same polaron wave function. We also show that our canonical transformation formalism can predict polaron band structures and can properly treat zero- and finite-temperature lattice vibration effects, although at present using a fixed polaron wave function. Conversely, the energy functional approach can compute the polaron wave function, but as we show here, it neglects lattice vibrations and cannot address polaron self-localization and thermal band narrowing. Taken together, this work relates two different methods developed recently to study polarons from first-principles, highlighting their merits and shortcomings and discussing them both in a unified formalism.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Nanoscale and Element-Specific Lattice Temperature Measurements Using Core-Loss Electron Energy-Loss Spectroscopy

Measuring nanoscale local temperatures, particularly in vertically integrated and multicomponent systems, remains challenging. Spectroscopic techniques like X-ray absorption and core-loss electron energy-loss spectroscopy (EELS) are sensitive to lattice temperature, but understanding thermal effects is nontrivial. This work explores the potential for nanoscale and element-specific core-loss thermometry by comparing the Si L2,3 edge’s temperature- dependent redshift against plasmon energy expansion thermometry (PEET) in a scanning TEM. Using density functional theory (DFT), time-dependent DFT, and the Bethe−Salpeter equation, we ab initio model both the Si L 2,3 and plasmon redshift. We find that the core-loss redshift occurs due to bandgap reduction from electron−phonon renormalization. Our results indicate that despite lower core-loss signal intensity compared to plasmon features, core-loss thermometry has key advantages and can be more accurate through standard spectral denoising. Specifically, we show that the Varshni equation easily interprets the core-loss redshift for semiconductors, which avoids plasmon spectral convolution for PEET in complex junctions and interfaces. We also find that core-loss thermometry is more accurate than PEET at modeling thermal lattice expansion in semiconductors, unless the specimen’s temperature-dependent dielectric properties are fully characterized. Furthermore, core-loss thermometry has the potential to measure nanoscale heating in multicomponent materials and stacked interfaces with elemental specificity at length scales smaller than the plasmon’s wave function.

Bethe–Salpeter equation↗

DOE OSTI2020

ABINIT: Overview and focus on selected capabilities

ABINIT is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theory, density-functional perturbation theory (DFPT), many-body perturbation theory (GW approximation and Bethe–Salpeter equation), and more specific or advanced formalisms, such as dynamical mean-field theory (DMFT) and the “temperature-dependent effective potential” approach for anharmonic effects. Relying on planewaves for the representation of wavefunctions, density, and other space-dependent quantities, with pseudopotentials or projector-augmented waves (PAWs), it is well suited for the study of periodic materials, although nanostructures and molecules can be treated with the supercell technique. The present article starts with a brief description of the project, a summary of the theories upon which ABINIT relies, and a list of the associated capabilities. It then focuses on selected capabilities that might not be present in the majority of electronic structure packages either among planewave codes or, in general, treatment of strongly correlated materials using DMFT; materials under finite electric fields; properties at nuclei (electric field gradient, Mössbauer shifts, and orbital magnetization); positron annihilation; Raman intensities and electro-optic effect; and DFPT calculations of response to strain perturbation (elastic constants and piezoelectricity), spatial dispersion (flexoelectricity), electronic mobility, temperature dependence of the gap, and spin-magnetic-field perturbation. The ABINIT DFPT implementation is very general, including systems with van der Waals interaction or with noncollinear magnetism. Community projects are also described: generation of pseudopotential and PAW datasets, high-throughput calculations (databases of phonon band structure, second-harmonic generation, and GW computations of bandgaps), and the library libpaw. ABINIT has strong links with many other software projects that are briefly mentioned.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗