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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 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Deep level defects in n-type GaAsBi and GaAs grown at low temperatures

Deep level defects in n-type GaAs{sub 1-x}Bi{sub x} having 0 < x < 0.012 and GaAs grown by molecular beam epitaxy (MBE) at substrate temperatures between 300 and 400 Degree-Sign C have been investigated by Deep Level Capacitance Spectroscopy. Incorporating Bi suppresses the formation of an electron trap with activation energy 0.40 eV, thus reducing the total trap concentration in dilute GaAsBi layers by more than a factor of 20 compared to GaAs grown under the same conditions. We find that the dominant traps in dilute GaAsBi layers are defect complexes involving As{sub Ga}, as expected for MBE growth at these temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Electronic and optical properties of ScN and (Sc,Mn)N thin films deposited by reactive DC-magnetron sputtering

Scandium nitride (ScN) is a rocksalt semiconductor that has attracted significant attention from various researchers for a diverse range of applications. Motivated by the prospect of using its interesting electronic structure for optoelectronic and dilute magnetic semiconductor applications, we present detailed studies of the electronic transport and optical properties of ScN and its alloys with manganese nitride (MnN). Our results suggest (a) dilute manganese doping in ScN compensates for the high n-type carrier concentrations arising due to oxygen impurities and (b) an n-type to p-type carrier type transition occurs at a composition between 5.8% and 11% Mn on Sc sites. In terms of its optical properties, our analysis clearly indicates direct and indirect bandgap absorption edges of ScN located at 2.04 eV and 1.18 eV, respectively. In addition to the direct gap absorption edge, (Sc,Mn)N samples also show Mn-defect induced electronic absorption. Photoluminescence measurements at room temperature from ScN films exhibit a yellowish-green emission corresponding to direct gap radiative recombination. Direct gap recombination is not expected given the smaller indirect gap. A possible role of high excitation intensities in suppressing relaxation and recombination across the indirect bandgap is suspected. Raman spectroscopic and ellipsometric characterization of the dielectric permittivities of ScN and (Sc,Mn)N are also presented to assist in understanding the potential of ScN for optoelectronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Defects in paramagnetic Co-doped ZnO films studied by transmission electron microscopy

We study planar defects in epitaxial Co:ZnO dilute magnetic semiconductor thin films deposited on c-plane sapphire (Al{sub 2}O{sub 3}), as well as the Co:ZnO/Al{sub 2}O{sub 3} interface, using aberration-corrected transmission electron microscopy and electron energy-loss spectroscopy. Co:ZnO samples that were deposited using pulsed laser deposition and reactive magnetron sputtering are both found to contain extrinsic stacking faults, incoherent interface structures, and compositional variations within the first 3–4 Co:ZnO layers next to the Al{sub 2}O{sub 3} substrate. The stacking fault density is in the range of 10{sup 17} cm{sup −3}. We also measure the local lattice distortions around the stacking faults. It is shown that despite the relatively high density of planar defects, lattice distortions, and small compositional variation, the Co:ZnO films retain paramagnetic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Development of the cryogenic system of AEgIS at CERN

The AEgIS (Antimatter Experiment: Gravity, Interferometry, Spectroscopy) experiment is located at the antiproton decelerator complex of CERN. The main goal of the experiment is to perform the first direct measurement of the Earth’s gravitational acceleration on antihydrogen atoms within 1% precision. The antihydrogen is produced in a cylindrical Penning trap by combining antiprotons with positrons. To reach the precision of 1%, the antihydrogen has to be cooled to 100 mK to reduce its random velocity. A dilution refrigerator is selected to deliver the necessary cooling capacity of 100 μW at 50 mK. The AEgIS cryogenic system basically consists of cryostats for a 1-T and for a 5-T superconducting magnet, a central region cryostat, a dilution refrigerator cryostat and a measurement cryostat with a Moiré deflectometer to measure the gravitational acceleration. In autumn 2012, the 1-T cryostat, 5-T cryostat and central region cryostat were assembled and commissioned. The apparatus is cooled down in eight days using 2500 L of liquid helium and liquid nitrogen. During operation, the average consumption of liquid helium is 150 L⋅day{sup −1} and of liquid nitrogen 5 L⋅day{sup −1}. The temperature sensors at the Penning traps measured 12 K to 18 K, which is higher than expected. Simulations show that this is caused by a bad thermalization of the trap wiring. The implementation of the sub-kelvin region is foreseen for mid-2015. The antihydrogen will be cooled down to 100 mK in an ultra-cold trap consisting of multiple high-voltage electrodes made of sapphire with gold plated electrode sectors.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Thermochromic undoped and Mg-doped VO{sub 2} thin films and nanoparticles: Optical properties and performance limits for energy efficient windows

Undoped and Mg-doped thermochromic VO{sub 2} films with atom ratios z ≡ Mg/(Mg + V) of 0 ≤ z < 0.21 were deposited by reactive DC magnetron sputtering onto heated glass and carbon substrates. Elemental compositions were found by Rutherford backscattering spectrometry. Optical constants were determined from transmittance and reflectance measurements and were used for modeling the optical properties of thin films and dilute nanoparticle composite layers below and above the critical temperature for thermochromic switching between a low-temperature infrared transparent state and a high-temperature infrared reflecting or absorbing state. Mg-doped films showed superior luminous transmittance T{sub lum} and solar transmittance modulation ΔT{sub sol} compared to undoped VO{sub 2} films, and both of these parameters could be further enhanced by anti-reflection. VO{sub 2}-containing nanocomposites had much larger values of T{sub lum} and ΔT{sub sol} than VO{sub 2}-based films. Mg-doping was found to erode the properties of the nanocomposites. Approximate performance limits are given on T{sub lum} and ΔT{sub sol} for thermochromic VO{sub 2} films, with and without Mg doping and antireflection coating, and also for VO{sub 2}-containing dilute nanocomposites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Nanoscale order in ZnSe:(Mg, O)

Self-assembling of 1O4Mg identical tetrahedral clusters resulting in the nanoscale order in ZnSe:(Mg, O) is presented. Co-doping transforms ZnSe into Mg{sub x}Zn{sub 1−x}O{sub y}Se{sub 1−y} alloy of MgO, MgSe, ZnO and ZnSe. The decrease of a sum of the enthalpies of the constituent compounds and diminution of the strain energy are the causes of this phenomenon. The self-assembling conditions are obtained from the free energy minimum when magnesium and oxygen are in the dilute and ultra dilute limits, correspondingly. The occurrence of 1O4Mg clusters and completion of self-assembling when all oxygen atoms are in clusters are results of the continuous phase transitions. The self-assembling occurrence temperature does not depend on the oxygen content and it is a function of magnesium concentration. Mg{sub x}Zn{sub 1−x}O{sub y}Se{sub 1−y} with all oxygen atoms in clusters can be obtained in temperature ranges from T = 206 °C (x = 0.001, y = 1×10{sup −4}) to T = 456 °C (x = 0.01, y = 1×10{sup −4}) and from T = 237 °C (x = 0.001, y = 1×10{sup −6}) to T = 462 °C (x = 0.01, y = 1×10{sup −6})

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Effect of orientation anisotropy on calculating effective electrical conductivities

This paper develops an analytical effective medium theory (EMT) equation for calculating the effective conductivity of a mixture based on Maxwell's and Maxwell-Garnett’s theories, extended to higher volume fractions using Bruggeman's unsymmetrical treatment (BUT), with a long term goal of extending the treatment to mixtures more representative of real materials in order to calculate their effective electrical conductivity. The development accounts for spheroid shaped inclusions of varying degrees of anisotropic orientation. The orientation is described by the introduction of a distribution function. Two methodologies valid for the inclusion dilute limit were used to evaluate the effective conductivity: one based on Maxwell's far field approach, and the other based on the Maxwell-Garnett in the matrix approach. It was found that while the dilute limit equations for the effective conductivity were different, the final EMT equations derived by applying BUT collapsed to the same formula which was generalized for anisotropic orientation based on the distribution function presented.

36 MATERIALS SCIENCE↗
DOE OSTI2014

The effect of plasma background on the instability of two non-parallel quantum plasma shells in whole K space

In this paper, quantum fluid equations together with Maxwell's equations are used to study the stability problem of non-parallel and non-relativistic plasma shells colliding over a “background plasma” at arbitrary angle, as a first step towards a microscopic understanding of the collision shocks. The calculations have been performed for all magnitude and directions of wave vectors. The colliding plasma shells in the vacuum region have been investigated in the previous works as a counter-streaming model. While, in the presence of background plasma (more realistic system), the colliding shells are mainly non-paralleled. The obtained results show that the presence of background plasma often suppresses the maximum growth rate of instabilities (in particular case, this behavior is contrary). It is also found that the largest maximum growth rate occurs for the two-stream instability of the configuration consisting of counter-streaming currents in a very dilute plasma background. The results derived in this study can be used to analyze the systems of three colliding plasma slabs, provided that the used coordinate system is stationary relative to the one of the particle slabs. The present analytical investigations can be applied to describe the quantum violent astrophysical phenomena such as white dwarf stars collision with other dense astrophysical bodies or supernova remnants. Moreover, at the limit of ℏ→0, the obtained results described the classical (sufficiently dilute) events of colliding plasma shells such as gamma-ray bursts and flares in the solar winds.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

A direct evidence of vibrationally delocalized response at ice surface

Surface-specific vibrational spectroscopic responses at isotope diluted ice and amorphous ice are investigated by molecular dynamics (MD) simulations combined with quantum mechanics/molecular mechanics calculations. The intense response specific to the ordinary crystal ice surface is predicted to be significantly suppressed in the isotopically diluted and amorphous ices, demonstrating the vibrational delocalization at the ordinary ice surface. The collective vibration at the ice surface is also analyzed with varying temperature by the MD simulation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

First-principles binary diffusion coefficients for H, H 2 and four normal alkanes + N 2

Collision integrals related to binary (dilute gas) diffusion are calculated classically for six species colliding with N 2 . The most detailed calculations make no assumptions regarding the complexity of the potential energy surface, and the resulting classical collision integrals are in excellent agreement with previous semiclassical results for H + N 2 and H 2 + N 2 and with recent experimental results for C n H 2n+2 + N 2 , n = 2–4. The detailed classical results are used to test the accuracy of three simplifying assumptions typically made when calculating collision integrals: (1) approximating the intermolecular potential as isotropic, (2) neglecting the internal structure of the colliders (i.e., neglecting inelasticity), and (3) employing unphysical R –12 repulsive interactions. The effect of anisotropy is found to be negligible for H + N 2 and H 2 + N 2 (in agreement with previous quantum mechanical and semiclassical results for systems involving atomic and diatomic species) but is more significant for larger species at low temperatures. For example, the neglect of anisotropy decreases the diffusion coefficient for butane + N 2 by 15% at 300 K. The neglect of inelasticity, in contrast, introduces only very small errors. Approximating the repulsive wall as an unphysical R –12 interaction is a significant source of error at all temperatures for the weakly interacting systems H + N 2 and H 2 + N 2 , with errors as large as 40%. For the normal alkanes in N 2 , which feature stronger interactions, the 12/6 Lennard–Jones approximation is found to be accurate, particularly at temperatures above –700 K where it predicts the full-dimensional result to within 5% (although with somewhat different temperature dependence). Overall, the typical practical approach of assuming isotropic 12/6 Lennard–Jones interactions is confirmed to be suitable for combustion applications except for weakly interacting systems, such as H + N 2 . For these systems, anisotropy and inelasticity can safely be neglected but a more detailed description of the repulsive wall is required for quantitative predictions. Moreover, a straightforward approach for calculating effective isotropic potentials with realistic repulsive walls is described. An analytic expression for the calculated diffusion coefficient for H + N 2 is presented and is estimated to have a 2-sigma error bar of only 0.7%.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

The small-voxel tracking algorithm for simulating chemical reactions among diffusing molecules

Simulating the evolution of a chemically reacting system using the bimolecular propensity function, as is done by the stochastic simulation algorithm and its reaction-diffusion extension, entails making statistically inspired guesses as to where the reactant molecules are at any given time. Those guesses will be physically justified if the system is dilute and well-mixed in the reactant molecules. Otherwise, an accurate simulation will require the extra effort and expense of keeping track of the positions of the reactant molecules as the system evolves. One molecule-tracking algorithm that pays careful attention to the physics of molecular diffusion is the enhanced Green's function reaction dynamics (eGFRD) of Takahashi, Tănase-Nicola, and ten Wolde [Proc. Natl. Acad. Sci. U.S.A. 107, 2473 (2010)]. We introduce here a molecule-tracking algorithm that has the same theoretical underpinnings and strategic aims as eGFRD, but a different implementation procedure. Called the small-voxel tracking algorithm (SVTA), it combines the well known voxel-hopping method for simulating molecular diffusion with a novel procedure for rectifying the unphysical predictions of the diffusion equation on the small spatiotemporal scale of molecular collisions. Indications are that the SVTA might be more computationally efficient than eGFRD for the problematic class of non-dilute systems. A widely applicable, user-friendly software implementation of the SVTA has yet to be developed, but we exhibit some simple examples which show that the algorithm is computationally feasible and gives plausible results.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Probing the early stages of salt nucleation—Experimental and theoretical investigations of sodium/potassium thiocyanate cluster anions

Due to the fast solvent evaporation in electrospray ionization (ESI), the concentration of initially dilute electrolyte solutions rapidly increases to afford the formation of supersaturated droplets and generation of various pristine anhydrous salt clusters in the gas phase. The size, composition, and charge distributions of these clusters, in principle, witness the nucleation evolution in solutions. Herein, we report a microscopic study on the initial stage of nucleation and crystallization of sodium/potassium thiocyanate salt solutions simulated in the ESI process. Singly charged M{sub x}(SCN){sub x+1}{sup −}, doubly charged M{sub y}(SCN){sub y+2}{sup 2−} (M = Na, K), and triply charged K{sub z}(SCN){sub z+3}{sup 3−} anion clusters (x, y, and z stand for the number of alkali atoms in the singly, doubly, and triply charged clusters, respectively) were produced via electrospray of the corresponding salt solutions and were characterized by negative ion photoelectron spectroscopy (NIPES). The vertical detachment energies (VDEs) of these sodium/potassium thiocyanate cluster anions were obtained, and theoretical calculations were carried out for the sodium thiocyanate clusters in assisting spectral identification. The measured VDEs of singly charged anions M{sub x}(SCN){sub x+1}{sup −} (M = Na and K) demonstrate that they are superhalogen anions. The existence of doubly charged anions M{sub y}(SCN){sub y+2}{sup 2−} (y = 2x, x ≥ 4 and 3 for M = Na and K, respectively) and triply charged anions K{sub z}(SCN){sub z+3}{sup 3−} (z = 3x, x ≥ 6) was initially discovered from the photoelectron spectra for those singly charged anions of M{sub x}(SCN){sub x+1}{sup −} with the same mass-to-charge ratio (m/z), and later independently confirmed by the observation of their distinct mass spectral distributions and by taking their NIPE spectra for those pure multiply charged anions with their m/z different from the singly charged species. For large clusters, multiply charged clusters were found to become preferred, but at higher temperatures, those multiply charged clusters were suppressed. The series of anion clusters investigated here range from molecular-like M{sub 1}(SCN){sub 2}{sup −} to nano-sized K{sub 22}(SCN){sub 25}{sup 3−}, providing a vivid molecular-level growth pattern reflecting the initial salt nucleation process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Defect-reduction mechanism for improving radiative efficiency in InGaN/GaN light-emitting diodes using InGaN underlayers

The influence of a dilute In{sub x}Ga{sub 1-x}N (x ∼ 0.03) underlayer (UL) grown below a single In{sub 0.16}Ga{sub 0.84}N quantum well (SQW), within a light-emitting diode (LED), on the radiative efficiency and deep level defect properties was studied using differential carrier lifetime (DCL) measurements and deep level optical spectroscopy (DLOS). DCL measurements found that inclusion of the UL significantly improved LED radiative efficiency. At low current densities, the non-radiative recombination rate of the LED with an UL was found to be 3.9 times lower than the LED without an UL, while the radiative recombination rates were nearly identical. This suggests that the improved radiative efficiency resulted from reduced non-radiative defect concentration within the SQW. DLOS measurement found the same type of defects in the InGaN SQWs with and without ULs. However, lighted capacitance-voltage measurements of the LEDs revealed a 3.4 times reduction in a SQW-related near-mid-gap defect state for the LED with an UL. Quantitative agreement in the reduction of both the non-radiative recombination rate (3.9×) and deep level density (3.4×) upon insertion of an UL corroborates deep level defect reduction as the mechanism for improved LED efficiency.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Oxygen transport properties estimation by classical trajectory–direct simulation Monte Carlo

Coupling direct simulation Monte Carlo (DSMC) simulations with classical trajectory calculations is a powerful tool to improve predictive capabilities of computational dilute gas dynamics. The considerable increase in computational effort outlined in early applications of the method can be compensated by running simulations on massively parallel computers. In particular, Graphics Processing Unit acceleration has been found quite effective in reducing computing time of classical trajectory (CT)-DSMC simulations. The aim of the present work is to study dilute molecular oxygen flows by modeling binary collisions, in the rigid rotor approximation, through an accurate Potential Energy Surface (PES), obtained by molecular beams scattering. The PES accuracy is assessed by calculating molecular oxygen transport properties by different equilibrium and non-equilibrium CT-DSMC based simulations that provide close values of the transport properties. Comparisons with available experimental data are presented and discussed in the temperature range 300–900 K, where vibrational degrees of freedom are expected to play a limited (but not always negligible) role.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

A Ku band pulsed electron paramagnetic resonance spectrometer using an arbitrary waveform generator for quantum control experiments at millikelvin temperatures

We present a 17 GHz (Ku band) arbitrary waveform pulsed electron paramagnetic resonance spectrometer for experiments down to millikelvin temperatures. The spectrometer is located at room temperature, while the resonator is placed either in a room temperature magnet or inside a cryogen-free dilution refrigerator; the operating temperature range of the dilution unit is from ca. 10 mK to 8 K. This combination provides the opportunity to perform quantum control experiments on electron spins in the pure-state regime. At 0.6 T, spin echo experiments were carried out using γ-irradiated quartz glass from 1 K to 12.3 mK. With decreasing temperatures, we observed an increase in spin echo signal intensities due to increasing spin polarizations, in accordance with theoretical predictions. Through experimental data fitting, thermal spin polarization at 100 mK was estimated to be at least 99%, which was almost pure state. Next, to demonstrate the ability to create arbitrary waveform pulses, we generate a shaped pulse by superposing three Gaussian pulses of different frequencies. The resulting pulse was able to selectively and coherently excite three different spin packets simultaneously—a useful ability for analyzing multi-spin system and for controlling a multi-qubit quantum computer. By applying this pulse to the inhomogeneously broadened sample, we obtain three well-resolved excitations at 8 K, 1 K, and 14 mK.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Correlation between vibrational temperature of N{sub 2} and plasma parameters in inductively coupled Ar/N{sub 2} plasmas

Vibrational temperature (T{sub vib}) of N{sub 2} gas and electron energy distribution function (EEDF) were measured in Ar/N{sub 2} mixture inductively coupled plasma (ICP). At a low gas pressure of 5 mTorr where the EEDF is bi-Maxwellian distribution, plasma density n{sub p} and T{sub vib} (from 7000 K to 5600 K) slightly decrease. However, remarkable decrease in n{sub p} and T{sub vib} is found with the dilution of N{sub 2} gas at a high gas pressure of 50 mTorr, where the EEDF is depleted Maxwellian distribution at a fixed ICP power of 150 W. When the ICP power increases from 150 W to 300 W at the gas pressure of 50 mTorr, the depleted tail on the EEDF is replenished, while n{sub p} is little changed with the dilution of N{sub 2} gas. In this case, T{sub vib} slightly decreases from 9500 K to 7600 K. These results indicate that the variation of T{sub vib} is strongly correlated to the plasma parameters, such as the plasma density and EEDF.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Growth of antiphase-domain-free GaP on Si substrates by metalorganic chemical vapor deposition using an in situ AsH{sub 3} surface preparation

Antiphase-domain (APD) free GaP films were grown on Si(100) substrates prepared by annealing under dilute AsH{sub 3} in situ in an MOCVD reactor. LEED and AES surface analysis of Si(100) surfaces prepared by this treatment show that AsH{sub 3} etching quickly removes O and C contaminants at a relatively low temperature (690–740 °C), and creates a single-domain “A-type” As/Si surface reconstruction. The resulting GaP epilayers grown at the same temperature are APD-free, and could thereby serve as templates for direct growth of III-V semiconductors on Si. This single chamber process has a low thermal budget, and can enable heteroepitaxial integration of III-Vs and Si at an industrial scale.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Sub-Kelvin magnetic and electrical measurements in a diamond anvil cell with in-situ tunability

We discuss techniques for performing continuous measurements across a wide range of pressure-field-temperature phase space, combining the milli-Kelvin temperatures of a helium dilution refrigerator with that of the giga-Pascal pressures of a diamond anvil cell and the Tesla magnetic fields of a superconducting magnet. With a view towards minimizing remnant magnetic fields and background magnetic susceptibility, we then characterize high-strength superalloy materials for the pressure cell assembly, which allows high fidelity measurements of low-field phenomena such as superconductivity below 100 mK at pressures above 10 GPa. In situ tunability and measurement of the pressure permit experiments over a wide range of pressure, while at the same time making possible precise steps across abrupt phase transitions such as that from insulator to metal.

36 MATERIALS SCIENCE↗