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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

High-throughput dataset of impurity adsorption on common catalysts in biomass upgrading applications

Abstract An extensive dataset consisting of adsorption energies of pernicious impurities present in biomass upgrading processes on common catalysts and support materials has been generated. This work aims to inform catalyst and process development for the conversion of biomass-derived feedstocks to fuels and chemicals. A high-throughput workflow was developed to execute density functional theory calculations for a diverse set of atomic (Al, B, Ca, Cl, Fe, K, Mg, Mn, N, Na, P, S, Si, Zn) and molecular (COS, H 2 S, HCl, HCN, K 2 O, KCl, NH 3 ) species on 35 unique surfaces for transition-metal (Ag, Au, Co, Cu, Fe, Ir, Ni, Pd, Pt, Re, Rh, Ru) and metal-oxide (Al 2 O 3 , MgO, anatase-TiO 2 , rutile-TiO 2 , ZnO, ZrO 2 ) catalysts and supports. Approximately 3,000 unique adsorption geometries and corresponding adsorption energies were obtained.

09 BIOMASS FUELS↗
DOE OSTI2013

The application of atomic physics within impurity diagnostics for fusion plasmas

With the focus of ITER on the transport and emission properties of tungsten, generating atomic data for complex species has received much interest. Focusing on impurity influx diagnostics, we discuss recent work on heavy species. Perturbative approaches do not work well for near neutral systems so non-perturbative data are required, presenting a particular challenge for these influx diagnostics. Recent results on Mo{sup +} are given as an illustration of how the diagnostic applications can guide the theoretical calculations for such systems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Tungsten injector for scrape-off layer impurity transport experiments in the Tore Supra tokamak

This paper describes the design and operation of a new tungsten (W) injection system for impurity transport experiments in the Tore Supra tokamak. The system is mounted on a reciprocating manipulator and injects a controlled amount of gaseous tungsten hexacarbonyl, W(CO){sub 6} at arbitrary depth in the scrape-off layer, using an inertially activated valve. Injected W(CO){sub 6} is dissociated in the plasma, forming a radially localized plume of W atoms. The injector does not require an external gas feed and can perform a large number of injections from an on-board reservoir of W(CO){sub 6}. Some examples of W injections in Tore Supra are included, demonstrating successful operation and discussing some technical issues of the injector prototype.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Triple point temperature of neon isotopes: Dependence on nitrogen impurity and sealed-cell model

This paper illustrates a study conducted at INRIM, to further check how some quantities influence the value of the triple point temperature of the neon high-purity isotopes {sup 20}Ne and {sup 22}Ne. The influence of nitrogen as a chemical impurity in neon is critical with regard to the present best total uncertainty achieved in the measurement of these triple points, but only one determination is available in the literature. Checks are reported, performed on two different samples of {sup 22}Ne known to contain a N{sub 2} amount of 157⋅10{sup −6}, using two different models of sealed cells. The model of the cell can, in principle, have some effects on the shape of the melting plateau or on the triple point temperature observed for the sample sealed in it. This can be due to cell thermal parameters, or because the INRIM cell element mod. c contains many copper wires closely packed, which can, in principle, constrain the interface and induce a premelting-like effect. The reported results on a cell mod. Bter show no evident effect from the cell model and provide a value for the effect of N{sub 2} in Ne liquidus point of 8.6(1.9) μK ppm N{sub 2}{sup −1}, only slightly different from the literature datum.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Influence of crystal mosaicity on axial channeling effects and lattice site determination of impurities

Using the electron emission channeling and Rutherford backscattering/channeling techniques, the influence of the mosaicity of a thin film on the axial channeling of charged particles was investigated. It is found that crystal mosaicity leads to a broadening and a degradation of the experimental channeling effects. This phenomenon, which is shown to be of major importance when assessing the lattice site of impurities in a single crystal, can be modeled quantitatively by using the mosaic tilt and twist components derived from X-ray rocking curve scans. As a case study, we illustrate that our approach allows to accurately determine the lattice site of Er in AlN, despite the significant influence of mosaicity on the channeling measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Long-range ferromagnetic order induced by a donor impurity band exchange in SnO{sub 2}:Er{sup 3+} nanoparticles

In this work, the structural and magnetic properties of Er-doped SnO{sub 2} (SnO{sub 2}:Er) nanoparticles are reported. The SnO{sub 2}:Er nanoparticles have been synthesized by a polymer precursor method with Er content from 1.0% to 10.0%. X-ray diffraction results indicate the formation of only the rutile-type structure in all samples. The estimated mean crystallite size shows a decrease from ∼10 to ∼4 nm when the Er content is increased from 1.0% to 10.0%. The particle size values have been corroborated by transmission electron microscopy technique. The thermal dependence of the magnetization is consistent with the 3+ oxidation state of erbium ions for all samples. A strong paramagnetic-like behavior coexisting with a ferromagnetic phase has been determined for samples with Er content below 5.0%. Above this concentration, only a paramagnetic behavior has been determined. Isothermal magnetization curves are consistent with the occurrence of long-range ferromagnetic order mediated by donor electrons forming bound magnetic polarons which overlap to produce a spin-split impurity band.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Statistical analysis of variations in impurity ion heating at reconnection events in the Madison Symmetric Torus

The connection between impurity ion heating and other physical processes in the plasma is evaluated by studying variations in the amount of ion heating at reconnection events in the Madison Symmetric Torus (MST). Correlation of the change in ion temperature with individual tearing mode amplitudes indicates that the edge-resonant modes are better predictors for the amount of global ion heating than the core-resonant modes. There is also a strong correlation between ion heating and current profile relaxation. Simultaneous measurements of the ion temperature at different toroidal locations reveal, for the first time, a toroidal asymmetry to the ion heating in MST. These results present challenges for existing heating theories and suggest a stronger connection between edge-resonant tearing modes, current profile relaxation, and ion heating than has been previously thought.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

The Mg impurity in nitride alloys

Although several magnetic resonance studies address the Mg acceptor in GaN, there are few reports on Mg doping in the alloys, where hole production depends strongly on the Al or In content. Our electron paramagnetic resonance (EPR) measurements of the p-type alloys suggest that the Mg impurity retains the axial symmetry, characteristic of a p-type dopant in both alloys; however, In and Al produce additional, different characteristics of the acceptor. In InGaN, the behavior is consistent with a lowering of the acceptor level and increasing hole density as In concentration increases. For AlGaN, the amount of neutral Mg decreases with increasing Al content, which is attributed to different kinetics of hydrogen diffusion thought to occur in samples with higher Al mole fraction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Nondestructive quantitative mapping of impurities and point defects in thin films: Ga and V{sub Zn} in ZnO:Ga

Ga-doped ZnO (GZO) films grown by pulsed-laser deposition on quartz and other lattice-mismatched substrates can routinely attain resistivities of 2 × 10{sup −4} Ω·cm and thus compete with Sn-doped In{sub 2}O{sub 3} (ITO) in large-area transparent-electrode applications. Nondestructive, high-resolution (1-mm) maps of thickness d, concentration n, and mobility μ on such films can be obtained automatically from commercial spectroscopic ellipsometers. From n and μ, degenerate-electron scattering theory yields donor N{sub D} and acceptor N{sub A} concentrations at each point. Finally, N{sub D} and N{sub A} can be identified as [Ga] and [V{sub Zn}], respectively, demonstrating high-density mapping of impurities and point defects in a semiconductor thin film.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Coulomb impurity scattering in topological insulator thin films

Inter-surface coupling in thin-film topological insulators can reduce the surface state mobility by an order of magnitude in low-temperature transport measurements. The reduction is caused by a reduction in the group velocity and an increased s{sub z} component of the surface-state spin which weakens the selection rule against large-angle scattering. An intersurface potential splits the degenerate bands into a Rashba-like bandstructure. This reduces the intersurface coupling, it largely restores the selection rule against large angle scattering, and the ring-shaped valence band further reduces backscattering by requiring, on average, larger momentum transfer for backscattering events. The effects of temperature, Fermi level, and intersurface potential on the Coulomb impurity scattering limited mobility are analyzed and discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Extended mode in blocked impurity band detectors for terahertz radiation detection

We demonstrate the existence of an interfacial barrier in blocked impurity band (BIB) detectors using temperature-dependent dark current and corresponding theoretical calculations. Considering the effects of the interfacial barrier, the calculated photoresponse is in good agreement with the experimental results. A dual-excitation model, including the direct excitation over the full barrier and excitation to the band minimum with subsequent tunneling into the blocking layer, is proposed to quantitatively explain the observed photoresponse extension. A concept of extended-mode detection is developed to suggest the option for some selective photoresponse in the terahertz region and open the possibility of extending BIB photoresponse to lower frequency.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Evidence for composition variations and impurity segregation at grain boundaries in high current-density polycrystalline K- and Co-doped BaFe{sub 2}As{sub 2} superconductors

Some polycrystalline forms of the K- and Co-doped BaFe{sub 2}As{sub 2} and SrFe{sub 2}As{sub 2} superconductors now have a critical current density (J{sub c}) within a factor of ∼5 of that required for real applications, even though it is known that some grain boundaries (GBs) block current, thus, raising the question of whether this blocking is intrinsic or extrinsically limited by artefacts amenable to improvement by better processing. Herein, we utilize atom-probe tomography (APT) to study the grain and GB composition in high J{sub c} K- and Co-doped BaFe{sub 2}As{sub 2} polycrystals. We find that all GBs studied show significant compositional variations on the scale of a few coherence lengths (ξ), as well as strong segregation of oxygen impurities, which we believe are largely introduced in the starting materials. Importantly, these findings demonstrate that APT enables quantitative analysis of the highest J{sub c} K-doped BaFe{sub 2}As{sub 2} samples, where analytical transmission electron microscopy (TEM) fails because of the great reactivity of thin TEM samples. The observations of major chemical perturbations at GBs make us cautiously optimistic that there is a large extrinsic component to the GB current blocking, which will be ameliorated by better processing, for which APT will likely be a crucial instrument.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Scattering in graphene associated with charged out-of-plane impurities

A charged impurity outside the plane of a graphene layer contributes to scattering of electrons (and holes) in the graphene. The interaction occurs through two distinct mechanisms associated with the charge: (1) the (screened) Coulomb potential, and (2) the electric field perpendicular to the graphene plane that causes a spatially varying Rashba spin-orbit interaction. Both types of scattering are examined, with the screened potential self-consistently calculated in nonlinear Thomas-Fermi approximation. Different selection rules for the two mechanisms lead to qualitative differences in the differential scattering cross-sections. Using accepted parameters for the Rashba interaction, the latter is found to make only a very small contribution to the scattering associated with a remote charge.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Acceptor impurity activation in III-nitride light emitting diodes

In this work, the role of the acceptor doping and the acceptor activation and its impact on the internal quantum efficiency (IQE) of a Gallium Nitride (GaN) based multi-quantum well light emitting diode is studied by microscopic simulation. Acceptor impurities in GaN are subject to a high activation energy which depends on the presence of proximate dopant atoms and the electric field. A combined model for the dopant ionization and activation barrier reduction has been developed and implemented in a semiconductor carrier transport simulator. By model calculations, we demonstrate the impact of the acceptor activation mechanisms on the decay of the IQE at high current densities, which is known as the efficiency droop. A major contributor to the droop is the electron leakage which is largely affected by the acceptor doping.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The effect of working gas impurities on plasma jets

Air intrusion reduced the purity of working gas inside the tube for plasma jet, and thereby, affected the discharge dynamics. In this paper, the effect of using working gas with different purity level (helium purity 99.99999%, 99.99%, 99.9%, and 99%) on photoionization and the chemical reactivity of plasma jet were studied using a 2 dimensional plasma jet model. Photoionization of air species acted as a source of pre-ionization in front of the ionization region, which facilitated the transition from localized discharge to streamers inside the tube. The density of reactive species inside the tube was found to increase with the concentration of working gas impurities. For the highest purity helium (99.99999%), despite a low photoionization rate and the distance between the photoionization region and ionization region inside the tube, by increasing the applied voltage and decreasing the distance between the electrode and nozzle, plasma jets were formed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Interplay between mass-impurity and vacancy phonon scattering effects on the thermal conductivity of doped cadmium oxide

Understanding the impact and complex interaction of thermal carrier scattering centers in functional oxide systems is critical to their progress and application. In this work, we study the interplay among electron and phonon thermal transport, mass-impurity scattering, and phonon-vacancy interactions on the thermal conductivity of cadmium oxide. We use time domain thermoreflectance to measure the thermal conductivity of a set of CdO thin films doped with Dy up to the saturation limit. Using measurements at room temperature and 80 K, our results suggest that the enhancement in thermal conductivity at low Dy concentrations is dominated by an increase in the electron mobility due to a decrease in oxygen vacancy concentration. Furthermore, we find that at intermediate doping concentrations, the subsequent decrease in thermal conductivity can be ascribed to a large reduction in phononic thermal transport due to both point defect and cation-vacancy scattering. With these results, we gain insight into the complex dynamics driving phonon scattering and resulting thermal transport in functional oxides.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Effect of magnetic field on the donor impurity in CdTe/Cd{sub 1-x}Mn{sub x}Te quantum well wire

The donor impurity binding energy in CdTe / Cd{sub 1-x}Mn{sub x}Te QWW with square well confinement along x – direction and parabolic confinement along y – direction under the influence of externally applied magnetic field has been computed using variational principle in the effective mass approximation. The spin polaronic shift has also been computed. The results are presented and discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗