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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Electronic structure of the (Nd{sub 1−x}Dy{sub x}){sub 2}Fe{sub 14}B (0 ≤ x ≤ 1) system studied by X-ray photoelectron spectroscopy

Systematic characterization of electronic structures in the (Nd{sub 1−x}Dy{sub x}){sub 2}Fe{sub 14}B system, especially the 4f behavior, provides an insight to the physical nature of the evolution of magnetic properties. A series of X-ray photoelectron spectroscopy (XPS) core-level and valence-band spectra were used to study the electronic structures. It was found that substitution of Dy for Nd in Nd{sub 2}Fe{sub 14}B results in a nonlinear variation in the evolution of electronic structures. Only the finite coupling between the Nd 4f states and the Fe 3d states is found at both the Nd-rich regime and the Dy-rich regime. When the Dy concentration and the Nd concentration approach to be equal, a strong coupling between the Nd 4f states and the Fe 3d states is found, which results in a bonding state between them. Additionally, the 4f components in the (Nd{sub 1−x}Dy{sub x}){sub 2}Fe{sub 14}B system are ascribed to three parts: 1) the individual contribution of the Dy 4f states, which emerges just after the Dy-substitution; 2) the contribution of the coupling between the Nd 4f states and the Dy 4f states, which arises only when 0.4 ≤ x ≤ 0.6; 3) the associated contributions of the Nd 4f states and the Dy 4f states, where the contribution of the Nd 4f states and that of the Dy 4f states are prominent in the Nd-rich regime and Dy-rich regime, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Influence of lithium coating on the optics of Doppler backscatter system

This paper presents the first investigation of the effect of lithium coating on the optics of Doppler backscattering. A liquid lithium limiter has been applied in the Experimental Advanced Superconducting Tokamak (EAST), and a Doppler backscattering has been installed in the EAST. A parabolic mirror and a flat mirror located in the vacuum vessel are polluted by lithium. An identical optical system of the Doppler backscattering is set up in laboratory. The power distributions of the emission beam after the two mirrors with and without lithium coating (cleaned before and after), are measured at three different distances under four incident frequencies. The results demonstrate that the influence of the lithium coating on the power distributions are very slight, and the Doppler backscattering can work normally under the dosage of lithium during the 2014 EAST campaign.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

New two-dimensional space-resolving flux detection technique for measurement of hohlraum inner radiation in Shenguang-III prototype

The space-resolving measurement of X-ray flux from a specific area (laser spot, re-emitting wall, or capsule) inside the hohlraum is an ongoing and critical problem in indirectly driven inertial-confinement fusion experiments. In this work, we developed a new two-dimensional space-resolving flux detection technique to measure the X-ray flux from specific areas inside the hohlraum by using the time- and space-resolving flux detector (SRFD). In two typical hohlraum experiments conducted at the Shenguang-III prototype laser facility, the X-ray flux and radiation temperature from an area 0.2 mm in diameter inside the hohlraum were measured through the laser entrance hole (LEH). The different flux intensities and radiation temperatures detected using the SRFD from the inner area of the LEH were compared with the result measured using the flat-response X-ray detector from the entire LEH. This comparison was also analyzed theoretically. The inner area detected using the SRFD was found to be the re-emitting wall area alone. This important improvement in space-resolving X-ray flux measurement will enhance the current X-ray flux space characterization techniques, thereby furthering the quantitative understanding of X-ray flux space behavior in the hohlraum.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Phase engineering of monolayer transition-metal dichalcogenide through coupled electron doping and lattice deformation

First-principles calculations were performed to investigate the phase stability and transition within four monolayer transition-metal dichalcogenide (TMD) systems, i.e., MX{sub 2} (M = Mo or W and X = S or Se) under coupled electron doping and lattice deformation. With the lattice distortion and electron doping density treated as state variables, the energy surfaces of different phases were computed, and the diagrams of energetically preferred phases were constructed. These diagrams assess the competition between different phases and predict conditions of phase transitions for the TMDs considered. The interplay between lattice deformation and electron doping was identified as originating from the deformation induced band shifting and band bending. Based on our findings, a potential design strategy combining an efficient electrolytic gating and a lattice straining to achieve controllable phase engineering in TMD monolayers was demonstrated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Mid-infrared electroluminescence from InAs type-I quantum wells grown on InAsP/InP metamorphic buffers

We report room-temperature (RT) electroluminescence (EL) from InAs/InAs{sub x}P{sub 1−x} quantum well (QW) light-emitting diodes (LEDs) over a wide wavelength range of 2.50–2.94 μm. We demonstrate the ability to accurately design strained InAs QW emission wavelengths while maintaining low threading dislocation density, coherent QW interfaces, and high EL intensity. Investigation of the optical properties of the LEDs grown on different InAs{sub x}P{sub 1−x} metamorphic buffers showed higher EL intensity and lower thermal quenching for QWs with higher barriers and stronger carrier confinement. Strong RT EL intensity from LEDs with narrow full-width at half-maximum shows future potential for InAs QW mid-infrared laser diodes on InAsP/InP.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Effects of the local structure dependence of evaporation fields on field evaporation behavior

Accurate three dimensional reconstructions of atomic positions and full quantification of the information contained in atom probe microscopy data rely on understanding the physical processes taking place during field evaporation of atoms from needle-shaped specimens. However, the modeling framework for atom probe microscopy has only limited quantitative justification. Building on the continuum field models previously developed, we introduce a more physical approach with the selection of evaporation events based on density functional theory calculations. This model reproduces key features observed experimentally in terms of sequence of evaporation, evaporation maps, and depth resolution, and provides insights into the physical limit for spatial resolution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Correlation between magnetism and “dark stripes” in strained La{sub 1−x}Sr{sub x}CoO{sub 3} epitaxial films (0 ≤ x ≤ 0.1)

Using the technique of aberration-corrected scanning transmission electron microscopy, we performed a systematic analysis for the atomic lattice of the strained La{sub 1−x}Sr{sub x}CoO{sub 3} (0 ≤ x ≤ 0.1) epitaxial films, which have drawn a great attention in recent years because of their anomalous magnetism. Superstructures characterized by dark stripes are observed in the lattice image, evolving with combined Sr-doping and lattice strains. Fascinatingly, we found a close relation between the proportion of the Co ions in dark stripes and the saturation magnetization of the film: the latter grows linearly with the former. This result implies that the magnetism could be exclusively ascribed to the Co ions in dark stripes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Edge multi-energy soft x-ray diagnostic in Experimental Advanced Superconducting Tokamak

A multi-energy soft x-ray (ME-SXR) diagnostic has been built for electron temperature profile in the edge plasma region in Experimental Advanced Superconducting Tokamak (EAST) after two rounds of campaigns. Originally, five preamplifiers were mounted inside the EAST vacuum vessel chamber attached to five vertically stacked compact diode arrays. A custom mechanical structure was designed to protect the detectors and electronics under constraints of the tangential field of view for plasma edge and the allocation of space. In the next experiment, the mechanical structure was redesigned with a barrel structure to absolutely isolate it from the vacuum vessel. Multiple shielding structures were mounted at the pinhole head to protect the metal foils from lithium coating. The pre-amplifiers were moved to the outside of the vacuum chamber to avoid introducing interference. Twisted copper cooling tube was embedded into the back-shell near the diode to limit the temperature of the preamplifiers and diode arrays during vacuum vessel baking when the temperature reached 150 °C. Electron temperature profiles were reconstructed from ME-SXR measurements using neural networks.

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

Femtosecond laser induced tunable surface transformations on (111) Si aided by square grids diffraction

We report an extra freedom to modulate the femtosecond laser energy distribution to control the surface ablated structures through a copper-grid mask. Due to the reduced deposited pulse energy by changing the scanning speed or the pulse fluence, a sequential evolution of three distinctly different surface patterns with periodic distributions is formed, namely, striped ripple lines, ripple microdots, and surface modification. By changing the scanning speed, the number of the multiple dots in a lattice can be modulated. Moreover, by exploring the ablation process through the copper grid mask, it shows an abnormal enhanced ablation effect with strong dependence of the diffraction-aided fs laser ablated surface structures on polarization direction. The sensitivity shows a quasi-cosinusoid-function with a periodicity of π/2. Particularly, the connection process of striped ripple lines manifests a preferential formation direction with the laser polarization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Communication: Towards ab initio self-energy embedding theory in quantum chemistry

The self-energy embedding theory (SEET), in which the active space self-energy is embedded in the self-energy obtained from a perturbative method treating the non-local correlation effects, was recently developed in our group. In SEET, the double counting problem does not appear and the accuracy can be improved either by increasing the perturbation order or by enlarging the active space. This method was first calibrated for the 2D Hubbard lattice showing promising results. In this paper, we report an extension of SEET to quantum chemical ab initio Hamiltonians for applications to molecular systems. The self-consistent second-order Green’s function method is used to describe the non-local correlations, while the full configuration interaction method is carried out to capture strong correlation within the active space. Using few proof-of-concept examples, we show that SEET yields results of comparable quality to n-electron valence state second-order perturbation theory with the same active space, and furthermore, the full active space can be split into smaller active spaces without further implementation. Moreover, SEET avoids intruder states and does not require any high-order reduced density matrices. These advantages show that SEET is a promising method to describe physical and chemical properties of challenging molecules requiring large active spaces.

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

The contribution of the delayed ionization in strong-field nonsequential double ionization

With the classical ensemble model, we have investigated the pulse-duration dependence of nonsequential double ionization (NSDI) over a wide range of laser intensity. The correlated electron momentum distributions are distinctly different for the few-cycle and multiple cycle pulses, which agree well with the previous experiments. Based on this agreement, we analyzed the underlying process for the pulse-duration dependence of the electron correlation by tracing the classical trajectories. Counterintuitively, our analysis shows that the recollision-induced excited states of NSDI could resist ionization in the strong laser field for a time much longer than one optical cycle even at very high intensities. For the multiple-cycle pulses, NSDI events with such a long time delay have significant contribution to the total NSDI yields, which is responsible for the pulse-duration dependence of the observed correlated patterns in the electron momentum distributions.

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

Improved thermoelectric performance of (Fe,Co)Sb{sub 3}-type skutterudites from first-principles

Skutterudite materials have been considered as promising thermoelectric candidates due to intrinsically good electrical conductivity and tailorable thermal conductivity. Options for improving thermal-to-electrical conversion efficiency include identifying novel materials, adding filler atoms, and substitutional dopants. Incorporating filler or substitutional dopant atoms in the skutterudite compounds can enhance phonon scattering, resulting in reduction of thermal conductivity, as well as improving electrical conductivity. The structures, electronic properties, and thermal properties of double-filled Ca{sub 0.5}Ce{sub 0.5}Fe{sub 4}Sb{sub 12} and Co{sub 4}Sb{sub 12−2x}Te{sub x}Ge{sub x} compounds (x = 0, 0.5, 1, 2, 3, and 6) have been studied using density functional theory-based calculations. Both Ca/Ce filler atoms in FeSb{sub 3} and Te/Ge substitution in CoSb{sub 3} cause a decrease in lattice constant for the compounds. As Te/Ge substitution concentration increases, lattice constant decreases and structural distortion of pnictogen rings in the compounds occurs. This indicates a break in cubic symmetry of the structure. The presence of fillers and substitutions cause an increase in electrical conductivity and a gradual decrease in electronic band gap. A transition from direct to indirect band-gap semiconducting behavior is found at x = 3. Phonon density of states for both compounds indicate phonon band broadening by the incorporation of fillers and substitutional atoms. Both systems are also assumed to have acoustic-mode-dominated lattice thermal conductivity. For the Co{sub 4}Sb{sub 12−2x}Te{sub x}Ge{sub x} compounds, x = 3 has the lowest phonon dispersion gradient and lattice thermal conductivity, agreeing well with experimental measurements. Our results exhibit the improvement of thermoelectric properties of skutterudite compounds through fillers and substitutional doping.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Landau-Zener-Stückelberg-Majorana interference in a 3D transmon driven by a chirped microwave

By driving a 3D transmon with microwave fields, we generate an effective avoided energy-level crossing. Then we chirp microwave frequency, which is equivalent to driving the system through the avoided energy-level crossing by sweeping the avoided crossing. A double-passage chirp produces Landau-Zener-Stückelberg-Majorana (LZSM) interference that agree well with the numerical results, especially with the initial state being an eigen-energy state in the center of an avoided level crossing. A time-resolved state tomography measurement is performed in the evolution of LZSM interference, showing an experimental evidence for the dynamical evolution of quantum state. Our method is fully applicable to other quantum systems that contain no intrinsic avoided level crossing, providing an alternative approach for quantum control and quantum simulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Correlating optical infrared and electronic properties of low tellurium doped GaSb bulk crystals

Control over the Te doping concentration is especially challenging in the mass-production of optically transparent, high-resistivity Te-doped GaSb crystals. Driven by the necessity to perform fast, robust, and non-destructive quality control of the Te doping homogeneity of the optically transparent large-diameter GaSb wafers, we correlated electronic and optical infrared properties of Te-doped GaSb crystals. The study was based on the experimental Hall and Fourier-Transform Infrared (FTIR) data collected from over 50 samples of the low-doped n-type material (carrier concentration of 6 × 10{sup 16} cm{sup −3} to 7 × 10{sup 17} cm{sup −3}) and the Te-doped p-type GaSb (4.6 × 10{sup 15} cm{sup −3} to 1 × 10{sup 16} cm{sup −3}). For the n-type GaSb, the analysis of the FTIR data was performed using free carrier absorption model, while for the p-type material, the absorption was modeled using inter-valence band absorption mechanism. Using the correlation between the Hall and the IR data, FTIR maps across the wafers allow a fast and reliable way to estimate carrier concentration profile within the wafer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Scaling studies of H-mode pedestal characteristics on Experimental Advanced Superconducting Tokamak

The characteristics of high-confinement mode (H-mode) pedestal are examined on the Experimental Advanced Superconducting Tokamak. It is found that they are closely dependent on each other between electron pedestal characteristics and global parameters for all types of edge localized mode (ELM). The scaling of pedestal temperature based on thermal conduction and pedestal pressure width is carried out. Based on pedestal pressure gradient and pedestal density, six pedestal pressure width models are applied to predict the pedestal temperature height of type I ELMy H-mode. Compared to experimental results, the normalized poloidal beta model is more consistent than other models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Trap-assisted large gain in Cu{sub 2}O/C{sub 60} hybrid ultraviolet/visible photodetectors

Photomultiplication-type ultraviolet (UV)/visible photodetectors (PDs) are demonstrated in an electrodeposited Cu{sub 2}O/C{sub 60} hybrid structure. These simple organic/inorganic hybrid PDs exhibit external quantum efficiencies (EQEs) of 1.1 × 10{sup 4}% under illumination of 365 nm UV light at −3 V, indicating a large gain of photocurrent for these devices. Such an EQE is one of the highest values among the reported organic/inorganic hybrid PDs at the same voltage. Cu{sub 2}O and C{sub 60} are found to play different roles in realizing the photomultiplication. Copper vacancies are proposed as the defects in the electrodeposited Cu{sub 2}O layers, which can trap photogenerated holes. Such trapped holes will trigger the injection of multiple electrons and hence result in the photocurrent gain of the devices while C{sub 60} primarily acts as a light absorption media to provide free holes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Observation of lower defect density in CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} solar cells by admittance spectroscopy

The introduction of Cl into CH{sub 3}NH{sub 3}PbI{sub 3} precursors is reported to enhance the performance of CH{sub 3}NH{sub 3}PbI{sub 3} solar cell, which is attributed to the significantly increased diffusion lengths of carriers in CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} solar cell. It has been assumed but never experimentally approved that the defect density in CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} solar cell should be reduced according to the higher carrier lifetime observed from photoluminescence (PL) measurement. We have fabricated CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} solar cell by adding a small amount of Cl source into CH{sub 3}NH{sub 3}PbI{sub 3} precursor. The performance of CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} solar cell is significantly improved from 15.39% to 18.60%. Results from scanning electron microscopy and X-ray diffraction indicate that the morphologies and crystal structures of CH{sub 3}NH{sub 3}PbI{sub 3} and CH{sub 3}NH{sub 3}Pb(I,Cl){sub 3} thin films remain unchanged. Open circuit voltage decay and admittance spectroscopy characterization jointly approve that Cl plays an extremely important role in suppressing the formation of defects in perovskite solar cells.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Low-power resistive random access memory by confining the formation of conducting filaments

Owing to their small physical size and low power consumption, resistive random access memory (RRAM) devices are potential for future memory and logic applications in microelectronics. In this study, a new resistive switching material structure, TiO{sub x}/silver nanoparticles/TiO{sub x}/AlTiO{sub x}, fabricated between the fluorine-doped tin oxide bottom electrode and the indium tin oxide top electrode is demonstrated. The device exhibits excellent memory performances, such as low operation voltage (<±1 V), low operation power, small variation in resistance, reliable data retention, and a large memory window. The current-voltage measurement shows that the conducting mechanism in the device at the high resistance state is via electron hopping between oxygen vacancies in the resistive switching material. When the device is switched to the low resistance state, conducting filaments are formed in the resistive switching material as a result of accumulation of oxygen vacancies. The bottom AlTiO{sub x} layer in the device structure limits the formation of conducting filaments; therefore, the current and power consumption of device operation are significantly reduced.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗