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Rocket measured electron densities of nighttime auroral E region over Canada at different magnetic activity levels, noting frequency and plasma density relations
In materials, point defects often control or modify functional properties. To predict the performance of materials intended for application in optoelectronic devices, it is imperative to understand the properties of those point defects. For the first time, all six intrinsic defects of GaAs, a key optoelectronics material, and their charge transition levels are calculated using density functional theory with the HSE06 functional. For comparison, both PBE and r 2 SCAN calculations are also carried out. The HSE06 results are found to be in better agreement with experimental data than previous calculations. In conclusion, the importance of using the exact electron exchange present in hybrid functionals and larger supercells to accurately determine defect levels and ground state defect configurations is demonstrated.
Gallium oxide (Ga 2 O 3 ) is being actively explored for electronics that can operate at high power, temperature, and frequency as well as for deep-ultraviolet optoelectronics and other applications due to its ultra-wide bandgap (UWBG) and low projected fabrication cost of large-size and high-quality crystals. Efficient n-type doping of monoclinic beta-phase of Ga 2 O 3 has been achieved, but p-type doping faces fundamental obstacles due to compensation, deep acceptor levels, and the polaron transport mechanism of free holes. However, aside from the challenges of achieving p-type conductivity, plenty of opportunity exists to engineer the position of the Fermi level for improved design of Ga 2 O 3 -based devices. We use first-principles defect theory and defect equilibrium calculations to simulate a three-step growth-annealing-quench synthesis protocol for hydrogen-assisted Mg doping in ß-Ga 2 O 3 . The simulations take into account the gas phase equilibrium between H 2 , O 2 , and H 2 O, which determines the H chemical potential. We predict Ga 2 O 3 doping-type conversion to a net p-type regime after growth under reducing conditions in the presence of H2 followed by O-rich annealing, which is a similar process to Mg acceptor activation by H removal in GaN. For equilibrium annealing with re-equilibration of compensating O vacancies, there is an optimal temperature that maximizes the Ga 2 O 3 net acceptor density for a given Mg doping level; the acceptor density is further increased in the non-equilibrium annealing scenario without re-equilibration. After quenching to operating temperature, the Ga 2 O 3 Fermi level drops below mid-gap down to about 1.5 eV above the valence band maximum, creating a significant number of uncompensated neutral Mg Ga 0 acceptors. The resulting free hole concentration in Ga 2 O 3 is very low even at elevated operating temperature (~10 8 cm -3 at 400°C) due to the deep energy level of these Mg acceptors, and hole conductivity is further impeded by the polaron hopping mechanism. However, the Fermi-level reduction and suppression of free electron density in this doping-type converted (NA>ND) Ga 2 O 3 material are important for improved designs of Ga 2 O 3 electronic devices. These results illustrate the power of computational predictions not only for new materials but also for their synthesis science.
This report details the analyses and related uncertainties in measuring longitudinal-stress–density paths in indirect laser-driven ramp equation-of-state (EOS) experiments. Experiments were conducted at the National Ignition Facility (NIF) located at the Lawrence Livermore National Laboratory. The NIF can deliver up to 2 MJ of laser energy over 30 ns and provide the necessary laser power and control to ramp compress materials to TPa pressures (1 TPa = 10 × 10 6 atmospheres). These data provide low-temperature solid-state EOS data relevant to the extreme conditions found in the deep interiors of giant planets. In these experiments, multi-stepped samples with thicknesses in the range of 40–120 µm experience an initial shock compression followed by a time-dependent ramp compression to peak pressure. Interface velocity measurements from each thickness combine to place a constraint on the Lagrangian sound speed as a function of particle velocity, which in turn allows for the determination of a continuous stress–density path to high levels of compressibility. In this report, we present a detailed description of the experimental techniques and measurement uncertainties and describe how these uncertainties combine to place a final uncertainty in both stress and density. Here, we address the effects of time-dependent deformation and the sensitivity of ramp EOS techniques to the onset of phase transformations.
Recently, the development of machine learning (ML) potentials has made it possible to perform large-scale and long-time molecular simulations with the accuracy of quantum mechanical (QM) models. However, for different levels of QM methods, such as density functional theory (DFT) at the meta-GGA level and/or with exact exchange, quantum Monte Carlo, etc., generating a sufficient amount of data for training an ML potential has remained computationally challenging due to their high cost. In this work, we demonstrate that this issue can be largely alleviated with Deep Kohn–Sham (DeePKS), an ML-based DFT model. DeePKS employs a computationally efficient neural network-based functional model to construct a correction term added upon a cheap DFT model. Upon training, DeePKS offers closely matched energies and forces compared with high-level QM method, but the number of training data required is orders of magnitude less than that required for training a reliable ML potential. As such, DeePKS can serve as a bridge between expensive QM models and ML potentials: one can generate a decent amount of high-accuracy QM data to train a DeePKS model and then use the DeePKS model to label a much larger amount of configurations to train an ML potential. Further, this scheme for periodic systems is implemented in a DFT package ABACUS, which is open source and ready for use in various applications.
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Over the past few years, solid-state electrolytes (SSEs) have attracted tremendous attention due to their credible promise toward high-energy batteries. In parallel, organic battery electrode materials (OBEMs) are gaining momentum as strong candidates thanks to their lower environmental footprint, flexibility in molecular design and high energy metrics. Integration of the two constitutes a potential synergy to enable energy-dense solid-state batteries (SSBs) with high safety, low cost, and long-term sustainability. Here, we present the technological feasibility of combining OBEMs with SSEs along with the possible cell configurations that may result from this peculiar combination. We provide an overview of organic SSBs and discuss their main challenges. We analyze the performance-limiting factors and the critical cell design parameters governing cell-level specific energy and energy density. Lastly, we propose guidelines to achieve 500 Wh kg –1 cell-level specific energy with solid-state Li–organic batteries.
Topology optimization is one of the widely known branches among the structural optimization, and it distinguishes itself by a large design domain and versatility. It can determine the optimal design out of an infinite number of configurations, thereby drawing interest from both industry and academia with regards to its applicability to additive manufacturing. However, its implementation is often a daunting task for engineers in practice. One of the issues is the programming effort required whenever the implementation requires any changes, ranging from subtle tweaks to drastic changes in the problem definition, and the derivative computation must be correspondingly updated after any change. The implementation, therefore, is not only time-consuming but also repetitive and susceptible to human-induced errors. In this regard, topology optimization implementations stand to benefit from reusability, ease of restructuring, and modularity. In this work, we propose OpenMDAO, a computational framework for multidisciplinary design optimization (MDO), as a generic platform for topology optimization. Two widely used topology optimization techniquesâ€"density-based and level-setâ€"are implemented as a demonstration. These techniques are implemented in a decomposed manner, with the aid of the modular architecture of OpenMDAO as well as state-of-the-art numerical methods. Variations on the density-based topology optimization approach are shown to demonstrate the modularity and automation for derivative computation that OpenMDAO provides.
The rise of atmospheric O3 as a function of the evolution of O2 has been investigated using a one-dimensional steady-state photochemical model based on the chemistry and photochemistry of Ox(O3, O, O(1D)), N2O, NOx(NO, NO2, HNO3), H2O, and HOx(H, OH, HO2, H2O2) including the effect of vertical eddy transport on the species distribution. The total O3 column density was found to maximize for an O2 level of 0.1 present atmospheric level (PAL) and exceeded the present total O3 column by about 40%. For that level of O2, surface and tropospheric O3 densities exceeded those of the present atmosphere by about an order of magnitude. Surface and tropospheric OH densities of the paleoatmosphere exceeded those of the present atmosphere by orders of magnitude. It was also found that in the O2-deficient paleoatmosphere, N2O (even at present atmospheric levels) produces much less NOx than it does in the present atmosphere.
The orbital decay curve of a satellite having constant cross-sectional area and in circular orbit can furnish valuable information regarding the dynamical state of the atmosphere. It is shown that a rectilinear decay curve having constant downward slope (zero curvature) should indicate that the atmosphere was undergoing compression during that period. A decay curve having concavity upwards (positive curvature) will strongly indicate that the atmosphere was in a contracting phase. A decay curve with downward concavity (negative curvature) may indicate an expanding, a stationary or a contracting atmosphere. This theory, when applied to the orbital decay of the Orbital Debris Radar Calibration Spheres (ODERACS) satellites, indicates that during the period from Day 90 through Day 240 in the year 1994, the atmosphere was very definitely in a compression mode. During this period, ODERACS Sphere 1 faced nearly constant densities while Sphere 6 actually encountered progressively smaller air densities as they descended. The atmospheric scale height as calculated from the orbital data of Spheres 1 and 6 diminished steadily during the same period. It is shown that Spheres 1 and 6 descended faster and slower respectively, than the level of constant air density equal to 5 x 10 kg/m . During a brief period from Day 240 through Day 290, the atmosphere reversed to a strongly expanding mode. Thereafter, the atmosphere reverted back to a compression mode from Day 290 through Day 390, 1994.
We have concentrated on developing prototype lengths of bismuth and thallium based silver sheathed superconductors by the powder-in-tube approach to fabricate high temperature superconducting (HTS) components for magnetic suspension applications. Long lengths of mono and multi filament tapes are presently being fabricated with critical current densities useful for maglev and many other applications. We have recently demonstrated the prototype manufacture of lengths exceeding 1 km of Bi-2223 multi filament conductor. Long lengths of thallium based multi-filament conductor have also been fabricated with practical levels of critical current density and improved field dependence behavior. Test coils and magnets have been built from these lengths and characterized over a range of temperatures and background fields to determine their performance. Work is in progress to develop, fabricate and test HTS windings that will be suitable for magnetic suspension, levitation and other electric power related applications.
Occultation of the star Delta-Scorpii by Saturn as recorded by the Voyager Ultraviolet Spectrometer yields the value of the exospheric temperature in the equatorial region to be 800 (+150, -120) K at an altitude of 1540 km above the 1-bar atmospheric pressure level; the H2-density at 1540 km is determined to be 5 (+3.6, -1.8) x 10 to the 9th per cu cm. Temperature gradient in the thermosphere is found to be 1.25 (+0.05, -0.07) K/km. Methane volume mixing ratio at 965 km above the 1-bar pressure level is determined to be 0.00015.
We present high angular resolution imaging of the quasar PSO J172.3556+18.7734 at z = 6.82 with the Very Long Baseline Array (VLBA). This source currently holds the record of being the highest redshift radio-loud quasar. These observations reveal a dominant radio source with a flux density of 398.4 ± 61.4 μJy at 1.53 GHz, a deconvolved size of 9.9 × 3.5 mas (52.5 × 18.6 pc), and an intrinsic brightness temperature of (4.7 ± 0.7) × 10{sup 7} K. A weak unresolved radio extension from the main source is also detected at the ∼3.1σ level. The total flux density recovered with the VLBA at 1.53 GHz is consistent with that measured with the Very Large Array (VLA) at a similar frequency. The quasar is not detected at 4.67 GHz with the VLBA, suggesting a steep spectral index with a limit of α{sub 4.67}{sup 1.53}<−1.55. The quasar is also not detected with the VLBA at 7.67 GHz. The overall characteristics of the quasar suggest that it is a very young radio source similar to lower redshift gigahertz peaked spectrum radio sources, with an estimated kinematic age of ∼10{sup 3} yr. The VLA observations of this quasar revealed a second radio source in the field 23.″1 away. This radio source, which does not have an optical or IR counterpart, is not detected with the VLBA at any of the observed frequencies. Its nondetection at the lowest observed VLBA frequency suggests that it is resolved out, implying a size larger than ∼0.″17. It is thus likely situated at lower redshift than the quasar.
Optimization calculations to determine minimum 4 pi spherical-shell weights were performed at 200-, 375-, and 550-megawatt-thermal reactor power levels. Monte Carlo analyses were performed for a reactor power level corresponding to 375 megawatts. Power densities for the spherical reactor model used varied from 64.2 to 256 watts per cubic centimeter. The dose rate constraint in the optimization calculations was 0.25 mrem per hour at 9.14 meters from the reactor center. The resulting shield weights were correlated with the reactor power levels and power densities by a regression analysis. The optimum shield weight for a 375-megawatt, 160-watt-per-cubic-centimeter reactor was 202,000 kilograms.
The feasibility of using the Rayleigh scattering technique for molecular density imaging of the free-stream flow field in the Langley 0.3-Meter Transonic Cryogenic Tunnel has been experimentally demonstrated. The Rayleigh scattering was viewed with a near-backward geometry with a frequency-doubled output from a diode-pumped CW Nd:YAG laser and an intensified charge-coupled device camera. Measurements performed in the range of free-stream densities from 3 x 10(exp 25) to 24 x 10(exp 25) molecules/cu m indicate that the observed relative Rayleigh signal levels are approximately linear with flow field density. The absolute signal levels agree (within approx. 30 percent) with the expected signal levels computed based on the well-known quantities of flow field density, Rayleigh scattering cross section for N2, solid angle of collection, transmission of the optics, and the independently calibrated camera sensitivity. These results show that the flow field in this facility is primarily molecular (i.e., not contaminated by clusters) and that Rayleigh scattering is a viable technique for quantitative nonintrusive diagnostics in this facility.
Amorphous silicon films prepared by electron-beam evaporation have systematically and substantially greater atomic density for higher thickness, higher growth temperature, and slower deposition rate, reaching the density of crystalline Si when films of thickness greater than ~300 nm are grown at 425 °C and at <1 Å/s. Here, a combination of spectroscopic techniques provide insight into atomic disorder, local strains, dangling bonds, and nanovoids. Electron diffraction shows that the short-range order of the amorphous silicon is similar at all growth temperatures, but fluctuation electron microscopy shows that films grown above room temperature show a form of medium-range order not previously observed in amorphous silicon. Atomic disorder and local strain obtained from Raman spectroscopy are reduced with increasing growth temperature and show a nonmonotonic dependence on thickness. Dangling bond density decreases with increasing growth temperature and is only mildly dependent on thickness. Positron annihilation Doppler broadening spectroscopy and electron energy loss spectroscopy show that nanovoids, and not density variations within the network, are responsible for reduced atomic density. Specific heat and mechanical loss measurements, which quantify the density of tunneling two-level systems, in combination with the structural data, suggest that two-level systems in amorphous silicon films are associated with nanovoids and their surroundings, which are in essence loosely bonded regions where atoms are less constrained.
A spectrum of Pi Sco showing numerous atomic lines and 70 absorption features from the Lyman and Werner transitions of interstellar H2 in rotational level J from zero to five is presented. Their shapes of the composite column density profiles are very nearly Gaussian with a one-dimensional rms velocity dispersion of 3 km/s. The behavior of shifts in the inferred N(H2) as a function of velocity are consistent with the overall profiles being composed of nearly symmetrical, tightly paced assemblies of about seven unresolved components. The relative overall column densities in the higher J levels of H2 are consistent with a model where these states are populated by optical pumping through the Lyman and Werner transitions, powered by UV radiation from nearby stars. The slight narrowing of the high-J profiles may be due to small clumps of H2 at radial velocities some 5-8 km/s from the core of the profile are exposed to a pumping flux about 10 times lower than that for the material near the profile's center.
We study parallel two-level overlapping Schwarz algorithms for solving nonlinear finite element problems, in particular, for the full potential equation of aerodynamics discretized in two dimensions with bilinear elements. The overall algorithm, Newton-Krylov-Schwarz (NKS), employs an inexact finite-difference Newton method and a Krylov space iterative method, with a two-level overlapping Schwarz method as a preconditioner. We demonstrate that NKS, combined with a density upwinding continuation strategy for problems with weak shocks, is robust and, economical for this class of mixed elliptic-hyperbolic nonlinear partial differential equations, with proper specification of several parameters. We study upwinding parameters, inner convergence tolerance, coarse grid density, subdomain overlap, and the level of fill-in in the incomplete factorization, and report their effect on numerical convergence rate, overall execution time, and parallel efficiency on a distributed-memory parallel computer.