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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 1,801 records · Page 100
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DOE OSTI2014

Quantitative characterization of arc discharge as vacuum interface

An arc discharge with channel diameters of 3 mm and 6 mm and lengths between 30mm and 60mm was experimentally investigated for its potential to function as plasma window, i.e., interface vacuum regions of different pressures. In this study, electron temperature of the plasma channel measured spectroscopically varied in the range of 7000K to 15000K, increasing with discharge current while decreasing with gas flow rate. The plasma window had a slightly positive I-V characteristics over the whole range of investigated current 30A–70 A. Measurements of pressure separation capability, which were determined by input current, gas flow rate, discharge channel diameter, and length, were well explained by viscosity effect and “thermal-block” effect. The experimental results of global parameters including temperature, gas flow rate, and voltage had a good agreement with the simulation results calculated by an axis-symmetry Fluent-based magneto-hydrodynamic model.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Twin superlattice-induced large surface recombination velocity in GaAs nanostructures

Semiconductor nanowires (NWs) often contain a high density of twin defects that form a twin superlattice, but its effects on electronic properties are largely unknown. Here, nonadiabatic quantum molecular dynamics simulation shows unique surface electronic states at alternating (111)A and (111)B sidewall surfaces of a twinned [111]-oriented GaAs NW, which act as effective charge-recombination centers. The calculated large surface recombination velocity quantitatively explains recent experimental observations and provides microscopic understanding of the underlying surface-recombination processes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Magnetoresistance of Au films

Classical magnetoresistance (MR) in nonmagnetic metals are conventionally understood in terms of the Kohler rule, with violation usually viewed as anomalous electron transport, in particular, as evidence of non-Fermi liquid behavior. Measurement of the MR of Au films as a function of temperature and film thickness reveals a strong dependence on grain size distribution and clear violation of the Kohler rule. Using a model of random resistor network, we show that this result can be explained if the MR arises entirely from inhomogeneity due to grain boundary scattering and thermal activation of grain boundary atoms. Consequently, the Kohler rule should not be used to distinguish normal and anomalous electron transport in solids.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Improved thermoelectric performance of n-type Ca and Ca-Ce filled skutterudites

Thermoelectric (TE) technology for use in automotive waste heat recovery is being advanced by General Motors with support from the US Department of Energy. Skutterudites are a very promising material for this application of TE technology due to their superior mechanical properties and good TE performance. Double-filled Yb{sub x}Ba{sub y}Co{sub 4}Sb{sub 12} with ZT values around 1.1 at 750 K are the best performing n-type skutterudites produced on a large scale using an economically viable approach of melt spinning (MS) in conjunction with spark plasma sintering (SPS). Another economical production method on the tons scale, the melt quench annealing (MQA) technique, has been recently claimed by Treibacher Industrie AG, further information is available [G. Rogl et al., Acta Mater. 76, 434–448 (2014)]. A possible hurdle to commercial implementation of these materials is the use of rare earths as the fillers to reduce thermal conductivity and improve the electrical transport properties. It will be shown herein that skutterudites double-filled with Ca and Ce, both of which are lower-cost fillers, display markedly different TE properties depending on whether they are produced by MQA or MS + SPS synthesis techniques. Ca and Ce double-filled skutterudites prepared by MS + SPS have TE properties that are superior to the same compositions prepared by MQA and that are comparable to the best performing Yb and Ba filled materials. Furthermore, the results of this study suggest that the unusually poor transport properties of MQA Ca-filled skutterudites can be ascribed to deleterious secondary phases, which is contrary to reports in the literature attempting to explain these irregularities via band structure features.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Direct measurements of irradiation-induced creep in micropillars of amorphous Cu{sub 56}Ti{sub 38}Ag{sub 6}, Zr{sub 52}Ni{sub 48}, Si, and SiO{sub 2}

We report in situ measurements of irradiation-induced creep on amorphous (a-) Cu{sub 56}Ti{sub 38}Ag{sub 6}, Zr{sub 52}Ni{sub 48}, Si, and SiO{sub 2}. Micropillars 1 μm in diameter and 2 μm in height were irradiated with ∼2 MeV heavy ions during uniaxial compression at room temperature. The creep measurements were performed using a custom mechanical testing apparatus utilizing a nanopositioner, a silicon beam transducer, and an interferometric laser displacement sensor. We observed Newtonian flow in all tested materials. For a-Cu{sub 56}Ti{sub 38}Ag{sub 6}, a-Zr{sub 52}Ni{sub 48}, a-Si, and Kr{sup +} irradiated a-SiO{sub 2} irradiation-induced fluidities were found to be nearly the same, ≈3 GPa{sup −1} dpa{sup −1}, whereas for Ne{sup +} irradiated a-SiO{sub 2} the fluidity was much higher, 83 GPa{sup −1} dpa{sup −1}. A fluidity of 3 GPa{sup −1} dpa{sup −1} can be explained by point-defect mediated plastic flow induced by nuclear collisions. The fluidity of a-SiO{sub 2} can also be explained by this model when nuclear stopping dominates the energy loss, but when the electronic stopping exceeds 1 keV/nm, stress relaxation in thermal spikes also contributes to the fluidity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Si doping effects on (In,Ga)N nanowires

Si doped (In,Ga)N nanowires (In content up to 0.4) are grown on Si(111) substrates by plasma-assisted molecular beam epitaxy. By increasing the Si doping level, coalescence between nanowires is reduced and a more uniform morphology is obtained. The Raman spectra from highly doped samples show a characteristic broad band in the optical phonon frequency range, which became more prominent at higher doping levels. This Raman band can be explained by plasmon-phonon scattering from a free electron gas with strong wave-vector nonconservation, providing evidence for successful n-type doping. The measured plasmon-phonon modes are explained by lineshape simulations taking into account the simultaneous contribution of both the charge-density fluctuation and the impurity induced Fröhlich scattering mechanisms. The according lineshape analysis allows for an estimate of the carrier concentration.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Role of electron transfer in Ce{sup 3+} sensitized Yb{sup 3+} luminescence in borate glass

In a Ce{sup 3+}-Yb{sup 3+} system, two mechanisms are proposed so far namely, the quantum cutting mechanism and the electron transfer mechanism explaining Yb{sup 3+} infrared luminescence under Ce{sup 3+} excitation. Among them, the quantum cutting mechanism, where one Ce{sup 3+} photon (ultraviolet/blue) gives rise to two Yb{sup 3+} photons (near infrared) is widely sought for because of its huge potential in enhancing the solar cell efficiency. In present study on Ce{sup 3+}-Yb{sup 3+} codoped borate glasses, Ce{sup 3+} sensitized Yb{sup 3+} luminescence at ∼1 μm have been observed on Ce{sup 3+} 5d state excitation. However, the intensity of sensitized Yb{sup 3+} luminescence is found to be very weak compared to the strong quenching occurred in Ce{sup 3+} luminescence in Yb{sup 3+} codoped glasses. Moreover, the absolute luminescence quantum yield also showed a decreasing trend with Yb{sup 3+} codoping in the glasses. The overall behavior of the luminescence properties and the quantum yield is strongly contradicting with the quantum cutting phenomenon. The results are attributed to the energetically favorable electron transfer interactions followed by Ce{sup 3+}-Yb{sup 3+} ⇌ Ce{sup 4+}-Yb{sup 2+} inter-valence charge transfer and successfully explained using the absolute electron binding energies of dopant ions in the studied borate glass. Finally, an attempt has been presented to generalize the electron transfer mechanism among opposite oxidation/reduction property dopant ions using the vacuum referred electron binding energy (VRBE) scheme for lanthanide series.

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

Investigation of negative bias temperature instability dependence on fin width of silicon-on-insulator-fin-based field effect transistors

The fin width dependence of negative bias temperature instability (NBTI) of double-gate, fin-based p-type Field Effect Transistors (FinFETs) fabricated on silicon-on-insulator (SOI) wafers was investigated. The NBTI degradation increased as the fin width narrowed. To investigate this phenomenon, simulations of pre-stress conditions were employed to determine any differences in gate oxide field, fin band bending, and electric field profile as a function of the fin width. The simulation results were similar at a given gate stress bias, regardless of the fin width, although the threshold voltage was found to increase with decreasing fin width. Thus, the NBTI fin width dependence could not be explained from the pre-stress conditions. Different physics-based degradation models were evaluated using specific fin-based device structures with different biasing schemes to ascertain an appropriate model that best explains the measured NBTI dependence. A plausible cause is an accumulation of electrons that tunnel from the gate during stress into the floating SOI fin body. As the fin narrows, the sidewall device channel moves in closer proximity to the stored electrons, thereby inducing more band bending at the fin/dielectric interface, resulting in a higher electric field and hole concentration in this region during stress, which leads to more degradation. The data obtained in this work provide direct experimental proof of the effect of electron accumulation on the threshold voltage stability in FinFETs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

First principles study of thermal conductivity cross-over in nanostructured zinc-chalcogenides

Systematic first principles studies of zinc-chalcogenides have been performed to understand their thermal transport behaviour. We have applied the Boltzmann transport equation in the relaxation time approximation to calculate the thermal conductivity of ZnS, ZnSe, and ZnTe. We find a thermal conductivity cross-over between ZnS and ZnSe at nanostructure sizes around 0.1–0.2 μm and explain this in terms of the different contributions of phonon modes in these materials. We study the effect of nanostructuring using both the diffusive boundary scattering and confined mean free path limit and discuss the variations in the results. Furthermore, we show the strong influence of isotope scattering on the thermal conductivity. The calculated thermal conductivity is found to be strongly dependent on the volume and we explain the observed differences between local density and generalized gradient approximation calculations. We compare further calculated thermal properties, such as the thermal expansion coefficient, to experiment to validate our approach.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Mechanisms of optical losses in the {sup 5}D{sub 4} and {sup 5}D{sub 3} levels in Tb{sup 3+} doped low silica calcium aluminosilicate glasses

Trivalent Tb-doped materials exhibit strong emission in the green and weak emission in the UV-blue levels. Usually, this behavior is attributed to the cross relaxation (CR) process. In this paper, the luminescence properties of Tb{sup 3+}-doped low silica calcium aluminosilicate glasses are analyzed for UV (λ{sub exc} = 325 nm) and visible (488 nm) excitations. Under 325 nm excitation, the intensity of green luminescence increases proportionally to Tb{sup 3+} concentration. However, the blue luminescence intensity is strongly reduced with the increase of concentration from 0.5–15.0 wt. %. In the case of 488 nm excitation, a saturation behavior of the green emission is observed at intensities two orders of magnitude smaller than expected for bleaching of the ground state population. Using a rate equation model, we showed that this behavior can be explained by an excited state absorption cross section two orders of magnitude larger than the ground state absorption. The blue emission is much weaker than expected from our rate equations (325 nm and 488 nm excitation). We concluded that only the CR process cannot explain the overall feature of measured luminescence quenching in the wide range of Tb{sup 3+} concentrations. Cooperative upconversion from a pair of excited ions ({sup 5}D{sub 3}:{sup 5}D{sub 3} or {sup 5}D{sub 3}:{sup 5}D{sub 4}) and other mechanisms involving upper lying states (4f5d, charge transfer, host matrix, defects, etc.) may play a significant role.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Hole traps associated with high-concentration residual carriers in p-type GaAsN grown by chemical beam epitaxy

The hole traps associated with high background doping in p-type GaAsN grown by chemical beam epitaxy are studied based on the changes of carrier concentration, junction capacitance, and hole traps properties due to the annealing. The carrier concentration was increased dramatically with annealing time, based on capacitance–voltage (C–V) measurement. In addition, the temperature dependence of the junction capacitance (C–T) was increased rapidly two times. Such behavior is explained by the thermal ionization of two acceptor states. These acceptors are the main cause of high background doping in the film, since the estimated carrier concentration from C–T results explains the measured carrier concentration at room temperature using C–V method. The acceptor states became shallower after annealing, and hence their structures are thermally unstable. Deep level transient spectroscopy (DLTS) showed that the HC2 hole trap was composed of two signals, labeled HC21 and HC22. These defects correspond to the acceptor levels, as their energy levels obtained from DLTS are similar to those deduced from C–T. The capture cross sections of HC21 and HC22 are larger than those of single acceptors. In addition, their energy levels and capture cross sections change in the same way due to the annealing. This tendency suggests that HC21 and HC22 signals originate from the same defect which acts as a double acceptor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Enhanced charge recombination due to surfaces and twin defects in GaAs nanostructures

Power conversion efficiency of gallium arsenide (GaAs) nanowire (NW) solar cells is severely limited by enhanced charge recombination (CR) at sidewall surfaces, but its atomistic mechanisms are not well understood. In addition, GaAs NWs usually contain a high density of twin defects that form a twin superlattice, but its effects on CR dynamics are largely unknown. Here, quantum molecular dynamics (QMD) simulations reveal the existence of an intrinsic type-II heterostructure at the (110) GaAs surface. Nonadiabatic quantum molecular dynamics (NAQMD) simulations show that the resulting staggered band alignment causes a photoexcited electron in the bulk to rapidly transfer to the surface. We have found orders-of-magnitude enhancement of the CR rate at the surface compared with the bulk value. Furthermore, QMD and NAQMD simulations show unique surface electronic states at alternating (111)A and (111)B sidewall surfaces of a twinned [111]-oriented GaAs NW, which act as effective CR centers. The calculated large surface recombination velocity quantitatively explains recent experimental observations and provides microscopic understanding of the underlying CR processes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

X-ray continuum as a measure of pressure and fuel–shell mix in compressed isobaric hydrogen implosion cores

Pressure, by definition, characterizes the conditions within an isobaric implosion core at peak compression [Gus'kov et al., Nucl. Fusion 16, 957 (1976); Betti et al., Phys. Plasmas 8, 5257 (2001)] and is a key parameter in quantifying its near-ignition performance [Lawson, Proc. Phys. Soc. London, B 70, 6 (1957); Betti et al., Phys. Plasmas 17, 058102 (2010); Goncharov et al., Phys. Plasmas 21, 056315 (2014); and Glenzer et al., Phys. Plasmas 19, 056318 (2012)]. At high spectral energy, where the x-ray emission from an imploded hydrogen core is optically thin, the emissivity profile can be inferred from the spatially resolved core emission. This emissivity, which can be modeled accurately under hot-core conditions, is dependent almost entirely on the pressure when measured within a restricted spectral range matched to the temperature range anticipated for the emitting volume. In this way, the hot core pressure at the time of peak emission can be inferred from the measured free-free emissivity profile. The pressure and temperature dependences of the x-ray emissivity and the neutron-production rate explain a simple scaling of the total filtered x-ray emission as a constant power of the total neutron yield for implosions of targets of similar design over a broad range of shell implosion isentropes. This scaling behavior has been seen in implosion simulations and is confirmed by measurements of high-isentrope implosions [Sangster et al., Phys. Plasmas 20, 056317 (2013)] on the OMEGA laser system [Boehly et al., Opt. Commun. 133, 495 (1997)]. Attributing the excess emission from less-stable, low-isentrope implosions, above the level expected from this neutron-yield scaling, to the higher emissivity of shell carbon mixed into the implosion's central hot spot, the hot-spot “fuel–shell” mix mass can be inferred.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Free-complement local-Schrödinger-equation method for solving the Schrödinger equation of atoms and molecules: Basic theories and features

The free-complement (FC) method is a general method for solving the Schrödinger equation (SE): The produced wave function has the potentially exact structure as the solution of the Schrödinger equation. The variables included are determined either by using the variational principle (FC-VP) or by imposing the local Schrödinger equations (FC-LSE) at the chosen set of the sampling points. The latter method, referred to as the local Schrödinger equation (LSE) method, is integral-free and therefore applicable to any atom and molecule. The purpose of this paper is to formulate the basic theories of the LSE method and explain their basic features. First, we formulate three variants of the LSE method, the AB, HS, and H{sup T}Q methods, and explain their properties. Then, the natures of the LSE methods are clarified in some detail using the simple examples of the hydrogen atom and the Hooke’s atom. Finally, the ideas obtained in this study are applied to solving the SE of the helium atom highly accurately with the FC-LSE method. The results are very encouraging: we could get the world’s most accurate energy of the helium atom within the sampling-type methodologies, which is comparable to those obtained with the FC-VP method. Thus, the FC-LSE method is an easy and yet a powerful integral-free method for solving the Schrödinger equation of general atoms and molecules.

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

Dynamic states of a unidirectional ring of chen oscillators

We study curious dynamical patterns appearing in a network of a unidirectional ring of Chen oscillators coupled to a ‘buffer’ cell. The network has Z{sub 3} exact symmetry group. We simulate the coupled cell systems associated to the two networks and obtain steady-states, rotating waves, quasiperiodic behavior, and chaos. The different patterns appear to arise through a sequence of Hopf, period-doubling and period-halving bifurcations. The network architecture appears to explain some patterns, whereas the properties of the chaotic oscillator may explain others. We use XPPAUT and MATLAB to compute numerically the relevant states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Santilli’s hadronic mechanics of formation of deuteron

In the present communication a brief review of the structure of deuteron proposed by Professor Santilli [1, 2] and its physical properties have been presented. Although Deuteron is a simple molecule, quantum mechanics has been unable to explain its different properties like the spin, magnetic moment, binding energy, stability, charge radius, dipole moment, etc. However, the Hadronic Mechanics developed by Santilli and applied by him [1, 2] to deuteron has succeeded in explaining the above properties to the scientific satisfaction. Santilli proposed Deuteron as a three body system which could take care of all the insufficiencies of quantum mechanics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Unusual solvation through both p-orbital lobes of a carbene carbon

As a result of a configurational space search done to explain the experimental evidence of transient specific solvation of singlet fluorocarbene amide with tetrahydrofuran, we found that the most stable structures consist in a group in which each oxygen of two tetrahydrofuran molecules act as electron donor to its respective empty p-orbital lobe of the carbene carbon atom, located at each side of the carbene molecular plane. This kind of species, which to our knowledge has not been reported before, explains very well the particular experimental characteristics observed for the transient solvation of this system. We postulate that the simultaneous interaction to both p-orbital lobes seems to confer a special stability to the solvation complexes, because this situation moves away the systems from the proximity of the corresponding transition states for the ylide products. Additionally, we present an analysis of other solvation complexes and a study of the nature of the involved interactions.

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

Roughness effects in uncompensated antiferromagnets

Monte Carlo simulations show that roughness in uncompensated antiferromagnets decreases not just the surface magnetization but also the net magnetization and particularly strongly affects the temperature dependence. In films with step-type roughness, each step creates a new compensation front that decreases the global net magnetization. The saturation magnetization decreases non-monotonically with increasing roughness and does not scale with the surface area. Roughness in the form of surface vacancies changes the temperature-dependence of the magnetization; when only one surface has vacancies, the saturation magnetization will decrease linearly with surface occupancy, whereas when both surfaces have vacancies, the magnetization is negative and exhibits a compensation point at finite temperature, which can be tuned by controlling the occupancy. Roughness also affects the spin-texture of the surfaces due to long-range dipolar interactions and generates non-collinear spin configurations that could be used in devices to produce locally modified exchange bias. These results explain the strongly reduced magnetization found in magnetometry experiments and furthers our understanding of the temperature-dependence of exchange bias.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

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