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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

The impacts of electronic state hybridization on the binding energy of single phosphorus donor electrons in extremely downscaled silicon nanostructures

We present the density functional theory calculations of the binding energy of the Phosphorus (P) donor electrons in extremely downscaled single P-doped Silicon (Si) nanorods. In past studies, the binding energy of donor electrons was evaluated for the Si nanostructures as the difference between the ionization energy for the single P-doped Si nanostructures and the electron affinity for the un-doped Si nanostructures. This definition does not take into account the strong interaction of donor electron states and Si electron states explicitly at the conductive states and results in a monotonous increase in the binding energy by reducing the nanostructure's dimensions. In this paper, we introduce a new approach to evaluate the binding energy of donor electrons by combining the projected density of states (PDOS) analysis and three-dimensional analysis of associated electron wavefunctions. This enables us to clarify a gradual change of the spatial distribution of the 3D electron wavefunctions (3DWFs) from the donor electron ground state, which is fully localized around the P donor site to the first conductive state, which spreads over the outer Si nanorods contributing to current conduction. We found that the energy of the first conductive state is capped near the top of the atomistic effective potential at the donor site with respect to the surrounding Si atoms in nanorods smaller than about 27 a{sub 0}. This results in the binding energy of approximately 1.5 eV, which is virtually independent on the nanorod's dimensions. This fact signifies a good tolerance of the binding energy, which governs the operating temperature of the single dopant-based transistors in practice. We also conducted the computationally heavy transmission calculations of the single P-doped Si nanorods connected to the source and drain electrodes. The calculated transmission spectra are discussed in comparison with the atomistic effective potential distributions and the PDOS-3DWFs method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions with n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Arbitrary amplitude fast electron-acoustic solitons in three-electron component space plasmas

We examine the characteristics of fast electron-acoustic solitons in a four-component unmagnetised plasma model consisting of cool, warm, and hot electrons, and cool ions. We retain the inertia and pressure for all the plasma species by assuming adiabatic fluid behaviour for all the species. By using the Sagdeev pseudo-potential technique, the allowable Mach number ranges for fast electron-acoustic solitary waves are explored and discussed. It is found that the cool and warm electron number densities determine the polarity switch of the fast electron-acoustic solitons which are limited by either the occurrence of fast electron-acoustic double layers or warm and hot electron number density becoming unreal. For the first time in the study of solitons, we report on the coexistence of fast electron-acoustic solitons, in addition to the regular fast electron-acoustic solitons and double layers in our multi-species plasma model. Our results are applied to the generation of broadband electrostatic noise in the dayside auroral region.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Determination of electron beam polarization using electron detector in Compton polarimeter with less than 1% statistical and systematic uncertainty

The Q-weak experiment aims to measure the weak charge of proton with a precision of 4.2%. The proposed precision on weak charge required a 2.5% measurement of the parity violating asymmetry in elastic electron - proton scattering. Polarimetry was the largest experimental contribution to this uncertainty and a new Compton polarimeter was installed in Hall C at Jefferson Lab to make the goal achievable. In this polarimeter the electron beam collides with green laser light in a low gain Fabry-Perot Cavity; the scattered electrons are detected in 4 planes of a novel diamond micro strip detector while the back scattered photons are detected in lead tungstate crystals. This diamond micro-strip detector is the first such device to be used as a tracking detector in a nuclear and particle physics experiment. The diamond detectors are read out using custom built electronic modules that include a preamplifier, a pulse shaping amplifier and a discriminator for each detector micro-strip. We use field programmable gate array based general purpose logic modules for event selection and histogramming. Extensive Monte Carlo simulations and data acquisition simulations were performed to estimate the systematic uncertainties. Additionally, the Moller and Compton polarimeters were cross calibrated at low electron beam currents using a series of interleaved measurements. In this dissertation, we describe all the subsystems of the Compton polarimeter with emphasis on the electron detector. We focus on the FPGA based data acquisition system built by the author and the data analysis methods implemented by the author. The simulations of the data acquisition and the polarimeter that helped rigorously establish the systematic uncertainties of the polarimeter are also elaborated, resulting in the first sub 1% measurement of low energy (?1 GeV) electron beam polarization with a Compton electron detector. We have demonstrated that diamond based micro-strip detectors can be used for tracking in a high radiation environment and it has enabled us to achieve the desired precision in the measurement of the electron beam polarization which in turn has allowed the most precise determination of the weak charge of the proton.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

Hot electron energy relaxation in lattice-matched InAlN/AlN/GaN heterostructures: The sum rules for electron-phonon interactions and hot-phonon effect

Using the dielectric continuum (DC) and three-dimensional phonon (3DP) models, energy relaxation (ER) of the hot electrons in the quasi-two-dimensional channel of lattice-matched InAlN/AlN/GaN heterostructures is studied theoretically, taking into account non-equilibrium polar optical phonons, electron degeneracy, and screening from the mobile electrons. The electron power dissipation (PD) and ER time due to both half-space and interface phonons are calculated as functions of the electron temperature T{sub e} using a variety of phonon lifetime values from experiment, and then compared with those evaluated by the 3DP model. Thereby, particular attention is paid to examination of the 3DP model to use for the hot-electron relaxation study. The 3DP model yields very close results to the DC model: With no hot phonons or screening, the power loss calculated from the 3DP model is 5% smaller than the DC power dissipation, whereas slightly larger 3DP power loss (by less than 4% with a phonon lifetime from 0.1 to 1 ps) is obtained throughout the electron temperature range from room temperature to 2500 K after including both the hot-phonon effect (HPE) and screening. Very close results are obtained also for ER time with the two phonon models (within a 5% of deviation). However, the 3DP model is found to underestimate the HPE by 9%. The Mori-Ando sum rule is restored by which it is proved that the PD values obtained from the DC and 3DP models are in general different in the spontaneous phonon emission process, except when scattering with interface phonons is sufficiently weak, or when the degenerate modes condition is imposed, which is also consistent with Register's scattering rate sum rule. The discrepancy between the DC and 3DP results is found to be caused by how much the high-energy interface phonons contribute to the ER: their contribution is enhanced in the spontaneous emission process but is dramatically reduced after including the HPE. Our calculation with both phonon models has obtained a great fall in ER time at low electron temperatures (T{sub e} < 750 K) and slow decrease at the high temperatures with the use of decreasing phonon lifetime with T{sub e}. The calculated temperature dependence of the relaxation time and the high-temperature relaxation time ∼0.09 ps are in good agreement with experimental results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

A method to determine fault vectors in 4H-SiC from stacking sequences observed on high resolution transmission electron microscopy images

A new method has been developed to determine the fault vectors associated with stacking faults in 4H-SiC from their stacking sequences observed on high resolution TEM images. This method, analogous to the Burgers circuit technique for determination of dislocation Burgers vector, involves determination of the vectors required in the projection of the perfect lattice to correct the deviated path constructed in the faulted material. Results for several different stacking faults were compared with fault vectors determined from X-ray topographic contrast analysis and were found to be consistent. This technique is expected to applicable to all structures comprising corner shared tetrahedra.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Comprehensive study of the electronic and optical behavior of highly degenerate p-type Mg-doped GaN and AlGaN

The bulk and 2-dimensional (2D) electrical transport properties of heavily Mg-doped p-type GaN films grown on AlN buffer layers by Metal Modulated Epitaxy are explored. Distinctions are made between three primary p-type conduction mechanisms: traditional valence band conduction, impurity band conduction, and 2D conduction within a 2D hole gas at a hetero-interface. The bulk and 2D contributions to the overall carrier transport are identified and the relative contributions are found to vary strongly with growth conditions. Films grown with III/V ratio less than 1.5 exhibit high hole concentrations exceeding 2 × 10{sup 19} cm{sup −3} with effective acceptor activation energies of 51 meV. Films with III/V ratios greater than 1.5 exhibit lower overall hole concentrations and significant contributions from 2D transport at the hetero-interface. Films grown with III/V ratio of 1.2 and Mg concentrations exceeding 2 × 10{sup 20} cm{sup −3} show no detectable inversion domains or Mg precipitation. Highly Mg-doped p-GaN and p-AlGaN with Al fractions up to 27% similarly exhibit hole concentrations exceeding 2 × 10{sup 19} cm{sup −3}. The p-GaN and p-Al{sub 0.11}Ga{sub 0.89}N films show broad ultraviolet (UV) photoluminescence peaks, which intercept the valence band, supporting the presence of a Mg acceptor band. Finally, a multi-quantum-well light-emitting diode (LED) and p-i-n diode are grown, both of which demonstrate rectifying behavior with turn-on voltages of 3–3.5 V and series resistances of 6–10 Ω without the need for any post-metallization annealing. The LED exhibits violet-blue luminescence at 425 nm, while the p-i-n diode shows UV luminescence at 381 nm, and both devices still show substantial light emission even when submerged in liquid nitrogen at 77 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Determination of equilibrium electron temperature and times using an electron swarm model with BOLSIG+ calculated collision frequencies and rate coefficients

Electromagnetic pulse (EMP) events produce low-energy conduction electrons from Compton electron or photoelectron ionizations with air. It is important to understand how conduction electrons interact with air in order to accurately predict EMP evolution and propagation. An electron swarm model can be used to monitor the time evolution of conduction electrons in an environment characterized by electric field and pressure. Here a swarm model is developed that is based on the coupled ordinary differential equations (ODEs) described by Higgins et al. (1973), hereinafter HLO. The ODEs characterize the swarm electric field, electron temperature, electron number density, and drift velocity. Important swarm parameters, the momentum transfer collision frequency, energy transfer collision frequency, and ionization rate, are calculated and compared to the previously reported fitted functions given in HLO. These swarm parameters are found using BOLSIG+, a two term Boltzmann solver developed by Hagelaar and Pitchford (2005), which utilizes updated cross sections from the LXcat website created by Pancheshnyi et al. (2012). We validate the swarm model by comparing to experimental effective ionization coefficient data in Dutton (1975) and drift velocity data in Ruiz-Vargas et al. (2010). In addition, we report on electron equilibrium temperatures and times for a uniform electric field of 1 StatV/cm for atmospheric heights from 0 to 40 km. We show that the equilibrium temperature and time are sensitive to the modifications in the collision frequencies and ionization rate based on the updated electron interaction cross sections.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Electron-acoustic solitons and double layers in the inner magnetosphere: ELECTRON-ACOUSTIC SOLITONS

The Van Allen Probes observe generally two types of electrostatic solitary waves (ESW) contributing to the broadband electrostatic wave activity in the nightside inner magnetosphere. ESW with symmetric bipolar parallel electric field are electron phase space holes. The nature of ESW with asymmetric bipolar (and almost unipolar) parallel electric field has remained puzzling. To address their nature, we consider a particular event observed by Van Allen Probes to argue that during the broadband wave activity electrons with energy above 200 eV provide the dominant contribution to the total electron density, while the density of cold electrons (below a few eV) is less than a few tenths of the total electron density. We show that velocities of the asymmetric ESW are close to velocity of electron-acoustic waves (existing due to the presence of cold and hot electrons) and follow the Korteweg-de Vries (KdV) dispersion relation derived for the observed plasma conditions (electron energy spectrum is a power law between about 100 eV and 10 keV and Maxwellian above 10 keV). The ESW spatial scales are in general agreement with the KdV theory. We interpret the asymmetric ESW in terms of electron-acoustic solitons and double layers (shocks waves).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

On the accuracy of the noninteracting electron approximation for vibrationally coupled electron transport

The accuracy of the noninteracting electron approximation is examined for a model of vibrationally coupled electron transport in single molecule junction. In the absence of electronic-vibrational coupling, steady state transport in this model is described exactly by Landauer theory. Including coupling, both electronic-vibrational and vibrationally induced electron–electron correlation effects may contribute to the real time quantum dynamics. Using the multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) theory to describe nuclear dynamics exactly while maintaining the noninteracting electron approximation for the electronic dynamics, the correlation effects are analyzed in different physical regimes. Here, it is shown that although the noninteracting electron approximation may be reasonable for describing short time dynamics, it does not give the correct long time limit for certain initial conditions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Modeling the Ultrafast Electron Attachment Dynamics of Solvated Uracil

Electron attachment to DNA by low energy electrons can lead to DNA damage, so a fundamental understanding of how electrons interact with the components of nucleic acids in solution is an open challenge. In solution, low energy electrons can generate presolvated electrons, e pre – , which are efficiently scavanged by pyrimidine nucleobases to form transient negative ions, able to relax to either stable valence bound anions or undergo dissociative electron detachment or transfer to other parts of DNA/RNA leading to strand breakages. In order to understand the initial electron attachment dynamics, this paper presents a joint molecular dynamics and high-level electronic structure study into the behavior of the electronic states of the solvated uracil anion. Both the valence π* and nonvalence e pre – states of the solvated uracil system are studied, and the effect of the solvent environment and the geometric structure of the uracil core are uncoupled to gain insight into the physical origin of the stabilization of the solvated uracil anion. As a result, solvent reorganization is found to play a dominant role followed by relaxation of the uracil core.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Acceleration and Stabilization of Electron Transfer Products with Improved Quantum Yields upon Cation Binding to a Fused Bis-Zinc Porphyrin-Quinone Donor–Acceptor Conjugate

The role of metal ions in promoting electron transfer processes in biological coenzymes is of great significance not only to understand their mechanistic details but also due to their direct utilization in a number of chemical and biochemical processes. Here, we demonstrate an increased rate of forward electron transfer with improved reaction quantum yield, and an enhanced lifetime of electron transfer products upon cation binding to the acceptor entity in a donor-acceptor conjugate. Selective binding of cations such as Mg 2+ or Sc 3+ to the electron acceptor, quinone, in a fused, bis-zinc porphyrin-quinone donor-acceptor conjugate leads to facile reduction of the quinone making the electron transfer process thermodynamically highly feasible. Furthermore, the binding of metal ions to the electron transfer product, quinone anion, decelerates the reverse electron transfer process due to ion-pairing interactions, resulting in improving both the lifetime and quantum yields of the electron transfer products. Furthermore, systematic studies including spectral, electrochemical, computational, spectroelectrochemical, and transient absorption techniques, coupled with data analysis by Global Target Analysis (GloTarAn), are performed to demonstrate these novel findings that are relevant to further our understanding of electron transfer processes occurring in biological coenzymes and pertinent energy harvesting schemes.

Charge transfer↗
DOE OSTI2016

A Transition from Localized to Strongly Correlated Electron Behavior and Mixed Valence Driven by Physical or Chemical Pressure in ACo2As2 (A = Eu and Ca)

We demonstrate that the action of physical pressure, chemical compression, or aliovalent substitution in ACo(2)As(2) (A = Eu and Ca) has a general consequence of causing these antiferromagnetic materials to become ferromagnets. In all cases, the mixed valence triggered at the electropositive A site results in the increase of the Co 3d density of states at the Fermi level. Remarkably, the dramatic alteration of magnetic behavior results from the very minor (<0.15 eleetron) change in the population of the 3d orbitals. The mixed valence state of En observed in the high-pressure (HP) form of EuCo2As2 exhibits a remarkable stability, achieving the average oxidation state of +2.25 at 12.6 GPa. In the case of CaCo2As2, substituting even 10% of Eu or La into the Ca site causes ferromagnetic ordering of Co moments. Similar to HP-EuCo2As2, the itinerant 3d ferromagnetism emerges from electronic doping into the Co layer because of chemical compression of Eu sites in Ca0.9Eu0.1Co1.91As2 or direct electron doping in Ca0.85La0.15Co1.89As2. The results reported herein demonstrate the general possibility of amplifying minor localized electronic effects to achieve major changes in material's properties via involvement of strongly correlated electrons.

Tan, Xiaoyan↗
DOE OSTI2020

Doping evolution of the charge excitations and electron correlations in electron-doped superconducting La 2-x Ce x CuO 4

Electron correlations play a dominant role in the charge dynamics of the cuprates. We use resonant inelastic X-ray scattering (RIXS) to track the doping dependence of the collective charge excitations in electron doped La 2-x Ce x CuO 4 (LCCO). From the resonant energy dependence and the out-of-plane momentum dependence, the charge excitations are identified as three-dimensional (3D) plasmons, which reflect the nature of the electronic structure and Coulomb repulsion on both short and long lengthscales. With increasing electron doping, the plasmon excitations increase monotonically in energy, a consequence of the electron correlation effect on electron structure near the Fermi surface (FS). Importantly, the plasmon excitations evolve from a broad feature into a well-defined peak with much increased life time, revealing the evolution of the electrons from incoherent states to coherent quasi-particles near the FS. Such evolution marks the reduction of the short-range electronic correlation, and thus the softening of the Mottness of the system with increasing electron doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

A novel nondestructive diagnostic method for mega-electron-volt ultrafast electron diffraction

Abstract A real-time, nondestructive, Bragg-diffracted electron beam energy, energy-spread and spatial-pointing jitter monitor is experimentally verified by encoding the electron beam energy and spatial-pointing jitter information into the mega-electron-volt ultrafast electron diffraction pattern. The shot-to-shot fluctuation of the diffraction pattern is then decomposed to two basic modes, i.e., the distance between the Bragg peaks as well as its variation (radial mode) and the overall lateral shift of the whole pattern (drift mode). Since these two modes are completely decoupled, the Bragg-diffraction method can simultaneously measure the shot-to-shot energy fluctuation from the radial mode with 2·10 −4 precision and spatial-pointing jitter from the drift mode having wide measurement span covering energy jitter range from 10 −4 to 10 −1 . The key advantage of this method is that it allows us to extract the electron beam energy spread concurrently with the ongoing experiment and enables online optimization of the electron beam especially for future high charge single-shot ultrafast electron diffraction (UED) and ultrafast electron microscopy (UEM) experiments. Furthermore, real-time energy measurement enables the filtering process to remove off-energy shots, improving the resolution of time-resolved UED. As a result, this method can be applied to the entire UED user community, beyond the traditional electron beam diagnostics of accelerators used by accelerator physicists.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

The effects of kinetic instabilities on the electron cyclotron emission from runaway electrons

In this paper we show that the kinetic instabilities associated with runaway electron beams play an essential role for the production of high-level non-thermal electron–cyclotron-emission (ECE) radiation. Most of the non-thermal ECE comes from runaway electrons in the low-energy regime with large pitch angle, which are strongly scattered by the excited whistler waves. The power of ECE from runaway electrons is obtained using a synthetic diagnostic model based on the reciprocity method. The electron distribution function is calculated using a kinetic simulation model including the whistler wave instabilities and the quasilinear diffusion effects. Simulations based on DIII-D low-density discharge reproduces the rapid growth of the ECE signals observed in DIII-D experiments. Unlike the thermal ECE where radiation for a certain frequency is strongly localized inside the resonance region, the non-thermal ECE radiation from runaway electrons is nonlocal, and the emission-absorption ratio is higher than that of thermal electrons. The runaway electron tail is more significant for ECE with higher frequencies, and the ECE spectrum becomes flatter as RE population grows. The nonlinear behavior of the kinetic instabilities is illustrated in the oscillations of the ECE waves. In conclusion, the good agreement with the DIII-D experimental observations after including the kinetic instabilities clearly illustrate the significance of the scattering effects from wave-particle interactions, which can also be important for runaway electrons produced in disruptions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Understanding Formation of Irradiation-Induced Defects through 4D-STEM, Electron Tomography, and WBDF-STEM

A major challenge in advancing nuclear materials for next-generation fission and proposed fusion reactors is to comprehensively understand the formation of irradiation-induced defects. Here it is essential to correlate the evolution of irradiation-induced defects and the degradation of mechanical properties, as they collectively dictate the material's lifespan and ensure nuclear safety. Scanning transmission electron microscopy (STEM) based techniques have emerged as indispensable tools for irradiation-induced defect characterization, offering high spatial resolution imaging and chemical analysis, such as electron energy loss spectroscopy (EELS) and energy dispersive X-ray spectroscopy (EDXS). These techniques have been effectively used to obtain an atomic-scale view of the defect structure. Recent advances in electron microscopy, particularly in 4D-STEM, offer detailed insight into microstructural evolution by capturing full 2D diffraction patterns at every pixel position. Using high-speed direct electron detectors, this technology generates a four-dimensional dataset, overcoming the limitations of traditional STEM imaging.

36 MATERIALS SCIENCE↗
DOE OSTI2017

First observation of low energy electron neutrinos in a liquid argon time projection chamber

Liquid argon time projection chambers (LArTPCs) produce remarkable fidelity in the observation of neutrino interactions. Here, the superior capabilities of such detectors to reconstruct the spatial and calorimetric information of neutrino events have made them the detectors of choice in a number of experiments, specifically those looking to observe electron neutrino ($\nu_e$) appearance. The LArTPC promises excellent background rejection capabilities, especially in this "golden" channel for both short and long baseline neutrino oscillation experiments. We present the first experimental observation of electron neutrinos and anti-neutrinos in the ArgoNeut LArTPC, in the energy range relevant to DUNE and the Fermilab Short Baseline Neutrino Program. Additionally, we present a demonstration of separation of electrons from gammas using neutrino data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗