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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Disorder-free localization around the conduction band edge of crossing and kinked silicon nanowires

We explore ballistic regime quantum transport characteristics of oxide-embedded crossing and kinked silicon nanowires (NWs) within a large-scale empirical pseudopotential electronic structure framework, coupled to the Kubo-Greenwood transport analysis. A real-space wave function study is undertaken and the outcomes are interpreted together with the findings of ballistic transport calculations. This reveals that ballistic transport edge lies tens to hundreds of millielectron volts above the lowest unoccupied molecular orbital, with a substantial number of localized states appearing in between, as well as above the former. We show that these localized states are not due to the oxide interface, but rather core silicon-derived. They manifest the wave nature of electrons brought to foreground by the reflections originating from NW junctions and bends. Hence, we show that the crossings and kinks of even ultraclean Si NWs possess a conduction band tail without a recourse to atomistic disorder.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Mathematical model and software complex for computer simulation of field emission electron sources

The software complex developed in MATLAB allows modelling of function of diode and triode structures based on field emission electron sources with complex sub-micron geometry, their volt-ampere characteristics, calculating distribution of electric field for educational and research needs. The goal of this paper is describing the physical-mathematical model, calculation methods and algorithms the software complex is based on, demonstrating the principles of its function and showing results of its work. For getting to know the complex, a demo version with graphical user interface is presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Gate-tunable photocurrent in ZnO nanowires mediated by nanowire-substrate interface states

We report the observation of gate-tunable photocurrent in ZnO nanowires under optical excitation in the visible regime. Particularly, the photocurrent can be tuned by one order of magnitude with moderate changes in the backgate voltages (from −10 V to 10 V), and by more than two orders of magnitude within an extended range of the backgate voltage (several tens of volts). Using scanning photocurrent microscopy, single-nanowire photocurrent spectroscopy, and numerical calculations, we suggest that this gate tunability originates from the nanowire/substrate (Si{sub 3}N{sub 4}) interface states, where the electron occupation of these states and the excitation of electrons are controlled by the backgate voltage. This external gate tunability of the photocarrier generation facilitated by interface states provides an additional way to control photodetecting and photovoltaic properties, and this approach can also be extended to other nanostructures, such as two-dimensional semiconductors, where the surface effects are significant.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Effects of local electric surface potential on holes charging process in uncapped germanium nanocrystal

The charging kinetics of holes are investigated in an uncapped Ge nanocrystal by the use of the nano-electron beam induced current technique. The charging process is studied under zero volt or under an appropriate electric field. The investigation is repeated many times on the same nanocrystal and on others in the same sample to attest of the reproducibility of the results. At 0 V, the cycles of charging kinetics are superimposed and are in a steady state, but an instantaneous local and negative surface potential, established in the nanocrystal at the beginning of the kinetics, slows down the holes charging process. Under an external field, the energy band bending accentuation affects the holes charging time constants. As a result, the holes charging cycles weakly affect the electrical performance of the thin oxide as is indicated by the value of the measured local resistivity of 6 × 10{sup 10}–10{sup 11} Ω cm, which is relatively lower than that of the thick thermal oxide.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Trapped electron plasma formation and equilibrium with a low-power radio-frequency drive

Penning-Malmberg traps confining electron plasmas usually rely on external sources like thermo- and photocathodes. It has been already demonstrated that electron plasmas of comparable densities can be produced by applying a radio-frequency (RF) power to any inner electrode of the trap. Such excitation may result in significant electron heating and ionization of the residual gas with the formation of a plasma column when the RF frequency is of the order or larger than the typical axial bounce frequencies of few-eV electrons, even at RF amplitude of few volts. While discharges are common in plasma generation at higher pressures and RF power, this mechanism is not yet well explored in our working conditions, namely ultra-high vacuum and very low RF power. This plasma production mechanism is very sensitive to the experimental conditions. Interesting phenomena can be observed: transition from a diffuse to a narrow-section, denser plasma column; presence of low-order diocotron modes in transient and steady-state plasmas; modulation of the m=1 diocotron mode and suppression of its instability despite the presence of positive ions and resistive loads. These observations are reported here, and possible explanations are discussed. In addition, a possible electron heating mechanism is investigated with a single-particle, one-dimensional model described by an area-preserving map where an electron bounces within a square potential well and the RF excitation is modelled by a time-oscillating square barrier. The low-energy part of the Poincaré plot includes both quasi-periodic and chaotic regions, where heating up to ionization energies is achievable. Results of a systematic analysis of the map extracting its chaotic properties and scaling laws as a function of the control parameters are reported.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Cascaded radiation pressure acceleration

A cascaded radiation-pressure acceleration scheme is proposed. When an energetic proton beam is injected into an electrostatic field moving at light speed in a foil accelerated by light pressure, protons can be re-accelerated to much higher energy. An initial 3-GeV proton beam can be re-accelerated to 7 GeV while its energy spread is narrowed significantly, indicating a 4-GeV energy gain for one acceleration stage, as shown in one-dimensional simulations and analytical results. The validity of the method is further confirmed by two-dimensional simulations. This scheme provides a way to scale proton energy at the GeV level linearly with laser energy and is promising to obtain proton bunches at tens of gigaelectron-volts.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

An improved model to estimate trapping parameters in polymeric materials and its application on normal and aged low-density polyethylenes

Trapping parameters can be considered as one of the important attributes to describe polymeric materials. In the present paper, a more accurate charge dynamics model has been developed, which takes account of charge dynamics in both volts-on and off stage into simulation. By fitting with measured charge data with the highest R-square value, trapping parameters together with injection barrier of both normal and aged low-density polyethylene samples were estimated using the improved model. The results show that, after long-term ageing process, the injection barriers of both electrons and holes is lowered, overall trap depth is shallower, and trap density becomes much greater. Additionally, the changes in parameters for electrons are more sensitive than those of holes after ageing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Simplified gas sensor model based on AlGaN/GaN heterostructure Schottky diode

Physics based modeling of AlGaN/GaN heterostructure Schottky diode gas sensor has been investigated for high sensitivity and linearity of the device. Here the surface and heterointerface properties are greatly exploited. The dependence of two dimensional electron gas (2DEG) upon the surface charges is mainly utilized. The simulation of Schottky diode has been done in Technology Computer Aided Design (TCAD) tool and I-V curves are generated, from the I-V curves 76% response has been recorded in presence of 500 ppm gas at a biasing voltage of 0.95 Volt.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Electrodeposition of Fe{sub 3}O{sub 4} layer from solution of Fe{sub 2}(SO{sub 4}){sub 3} with addition ethylene glycol

The electrodeposition of Fe{sub 3}O{sub 4} layer from the solution Fe{sub 2}(SO{sub 4}){sub 3} with the addition of ethylene glycol on Indium Tin Oxide (ITO) substrate has been performed. The electrodeposition was carried out using a voltage of 5 volts for 120 seconds, with and without the addition of 2% wt ethylene glycol. Significant effects of temperature on the resulting the samples is observed when they are heated at 400 °C. Structural characterization using X-ray diffraction (XRD) shows that all samples produce a layer of Fe{sub 3}O{sub 4} with particle size less than 50 nanometers. The addition of ethylene glycol and the heating of the sample causes a shrinkage in particle size. The scanning electron microscopy (SEM) characterization shows that Fe{sub 3}O{sub 4} layer resulting from the process of electrodeposition of Fe{sub 2}(SO{sub 4}){sub 3} without ethylene glycol, independent of whether the sample is heated or not, is uneven and buildup. Layer produced by the addition of ethylene glycol without heating produces spherical particles. On contrary, when the layer is heated the spherical particles transform to irregularly-shaped particles with smaller size.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Spontaneous wrinkling of soft matter by energetic deposition of Cr and Au

Wrinkling of stiff thin films deposited on compliant substrates is an effect that has been broadly investigated. However, wrinkling consequent to metal ion implantation has been less studied. In the work described here, we have explored the sub-micron wrinkling phenomena that spontaneously occur when metal ions (Au and Cr) are implanted with energy of a few tens of electron volts (49 eV for Au and 72 eV for Cr) into a compliant material (PDMS). This very low energy ion implantation was performed using a Filtered Cathodic Vacuum Arc technique, a process often referred to as energetic deposition or energetic condensation. For comparison, Au and Cr depositions with similar doses were also done using a sputtering technique (with lower particle energy of approximately 2 eV), and no wrinkle formation was then observed. In this way, we can discuss the role of ion energy in wrinkle formation. Depth profiles of the implanted material were calculated using the Tridyn computer simulation code for each metal, for several implantation doses. UV-vis absorption spectroscopy analysis confirmed the presence of metal nanoparticles. Atomic Force Microscopy imaging with spectral processing was used to compare the wrinkle morphology for each case investigated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Invited Article: A precise instrument to determine the Planck constant, and the future kilogram

A precise instrument, called a watt balance, compares mechanical power measured in terms of the meter, the second, and the kilogram to electrical power measured in terms of the volt and the ohm. A direct link between mechanical action and the Planck constant is established by the practical realization of the electrical units derived from the Josephson and the quantum Hall effects. We describe in this paper the fourth-generation watt balance at the National Institute of Standards and Technology (NIST), and report our initial determination of the Planck constant obtained from data taken in late 2015 and the beginning of 2016. A comprehensive analysis of the data and the associated uncertainties led to the SI value of the Planck constant, h = 6.626 069 83(22) × 10{sup −34} J s. The relative standard uncertainty associated with this result is 34 × 10{sup −9}.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2016

Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials

Core excitation energies are computed with time-dependent density functional theory (TD-DFT) using the ionization energy corrected exchange and correlation potential QTP(0,0). QTP(0,0) provides C, N, and O K-edge spectra to about an electron volt. A mean absolute error (MAE) of 0.77 and a maximum error of 2.6 eV is observed for QTP(0,0) for many small molecules. TD-DFT based on QTP (0,0) is then used to describe the core-excitation spectra of the 22 amino acids. TD-DFT with conventional functionals greatly underestimates core excitation energies, largely due to the significant error in the Kohn-Sham occupied eigenvalues. To the contrary, the ionization energy corrected potential, QTP(0,0), provides excellent approximations (MAE of 0.53 eV) for core ionization energies as eigenvalues of the Kohn-Sham equations. As a consequence, core excitation energies are accurately described with QTP(0,0), as are the core ionization energies important in X-ray photoionization spectra or electron spectroscopy for chemical analysis.

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

Cesium vapor thermionic converter anomalies arising from negative ion emission

Compelling experimental evidence is given that a longstanding limit encountered on cesium vapor thermionic energy converter performance improvement and other anomalies arise from thermionic emission of cesium negative ions. It is shown that the energy that characterizes thermionic emission of cesium negative ions is 1.38 eV and, understandably, is not the electron affinity 0.47 eV determined for the photodetachment threshold of the cesium negative ion. The experimental evidence includes measurements of collector work functions and volt-ampere characteristics in quasi-vacuum cesium vapor thermionic diodes, along with reinterpretation of the classic Taylor-Langmuir S-curve data on electron emission in cesium vapor. The quantitative effects of negative ion emission on performance in the ignited, unignited, and quasi-vacuum modes of cesium vapor thermionic converter operation are estimated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo

Growth in computational resources has lead to the application of real space diffusion quantum Monte Carlo to increasingly heavy elements. Although generally assumed to be small, we find that when using standard techniques, the pseudopotential localization error can be large, on the order of an electron volt for an isolated cerium atom. We formally show that the localization error can be reduced to zero with improvements to the Jastrow factor alone, and we define a metric of Jastrow sensitivity that may be useful in the design of pseudopotentials. We employ an extrapolation scheme to extract the bare fixed node energy and estimate the localization error in both the locality approximation and the T-moves schemes for the Ce atom in charge states 3+/4+. The locality approximation exhibits the lowest Jastrow sensitivity and generally smaller localization errors than T-moves although the locality approximation energy approaches the localization free limit from above/below for the 3+/4+ charge state. We find that energy minimized Jastrow factors including three-body electron-electron-ion terms are the most effective at reducing the localization error for both the locality approximation and T-moves for the case of the Ce atom. Less complex or variance minimized Jastrows are generally less effective. Finally, our results suggest that further improvements to Jastrow factors and trial wavefunction forms may be needed to reduce localization errors to chemical accuracy when medium core pseudopotentials are applied to heavy elements such as Ce.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Investigation of the short argon arc with hot anode. I. Numerical simulations of non-equilibrium effects in the near-electrode regions

The atmospheric pressure arcs have recently found application in the production of nanoparticles. The distinguishing features of such arcs are small length and hot ablating anode characterized by intensive electron emission and radiation from its surface. We performed a one-dimensional modeling of argon arc, which shows that near-electrode effects of thermal and ionization non-equilibrium play an important role in the operation of a short arc, because the non-equilibrium regions are up to several millimeters long and are comparable to the arc length. The near-anode region is typically longer than the near-cathode region and its length depends more strongly on the current density. The model was extensively verified and validated against previous simulation results and experimental data. The Volt-Ampere characteristic (VAC) of the near-anode region depends on the anode cooling mechanism. The anode voltage is negative. In the case of strong anode cooling (water-cooled anode) when the anode is cold, temperature and plasma density gradients increase with current density, resulting in a decrease of the anode voltage (the absolute value increases). Falling VAC of the near-anode region suggests the arc constriction near the anode. Without anode cooling, the anode temperature increases significantly with the current density, leading to a drastic increase in the thermionic emission current from the anode. Correspondingly, the anode voltage increases to suppress the emission, and the opposite trend in the VAC is observed. Here, the results of simulations were found to be independent of sheath model used: collisional (fluid) or collisionless model gave the same plasma profiles for both near-anode and near-cathode regions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Hard x-ray standing-wave photoemission insights into the structure of an epitaxial Fe/MgO multilayer magnetic tunnel junction

The Fe/MgO magnetic tunnel junction is a classic spintronic system, with current importance technologically and interest for future innovation. The key magnetic properties are linked directly to the structure of hard-to-access buried interfaces, and the Fe and MgO components near the surface are unstable when exposed to air, making a deeper probing, nondestructive, in-situ measurement ideal for this system. We have thus applied hard X-ray photoemission spectroscopy (HXPS) and standing-wave (SW) HXPS in the few kilo-electron-volt energy range to probe the structure of an epitaxially grown MgO/Fe superlattice. The superlattice consists of 9 repeats of MgO grown on Fe by magnetron sputtering on an MgO(001) substrate, with a protective Al 2 O 3 capping layer. We determine through SW-HXPS that 8 of the 9 repeats are similar and ordered, with a period of 33 ± 4 Å, with the minor presence of FeO at the interfaces and a significantly distorted top bilayer with ca. 3 times the oxidation of the lower layers at the top MgO/Fe interface. There is evidence of asymmetrical oxidation on the top and bottom of the Fe layers. We find agreement with dark-field scanning transmission electron microscope (STEM) and X-ray reflectivity measurements. Through the STEM measurements, we confirm an overall epitaxial stack with dislocations and warping at the interfaces of ca. 5 Å. We also note a distinct difference in the top bilayer, especially MgO, with possible Fe inclusions. Finally, we thus demonstrate that SW-HXPS can be used to probe deep buried interfaces of novel magnetic devices with few-angstrom precision.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Spontaneous multi-keV electron generation in a low-RF-power axisymmetric mirror machine

X-ray emission reflects the existence of multikilo-electron-volt electrons in low-temperature, low-power, capacitively coupled RF-heated magnetic-mirror plasmas that also contain a warm (300 eV) minority electron population. Though these warm electrons are initially passing particles, we imply that collisionless scattering—μ nonconservation in the static vacuum field—is responsible for a minority of them to persist in the mirror cell for thousands of transits during which time a fraction is energized to a characteristic temperature of 3 keV, with some electrons reaching energies above 30 keV. A heuristic model of the heating by a Fermi-accelerationlike mechanism is shown, with μ nonconservation in the static vacuum field as an essential feature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Ion acceleration in laser generated megatesla magnetic vortex

We report that Magnetic Vortex Acceleration (MVA) from near critical density targets is one of the promising schemes of laser-driven ion acceleration. 3D particle-in-cell simulations are used to explore a more extensive laser-target parameter space than previously reported in the literature as well as to study the laser pulse coupling to the target, the structure of the fields, and the properties of the accelerated ion beam in the MVA scheme. The efficiency of acceleration depends on the coupling of the laser energy to the self-generated channel in the target. The accelerated proton beams demonstrate a high level of collimation with achromatic angular divergence, and carry a significant amount of charge. For petawatt-class lasers, this acceleration regime provides a favorable scaling of the maximum ion energy with the laser power for the optimized interaction parameters. Lastly, the megatesla-level magnetic fields generated by the laser-driven coaxial plasma structure in the target are a prerequisite for accelerating protons to the energy of several hundred mega-electron-volts.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗