Effects of electronic and strain boundary conditions in multi-million atom electronic structure simulations
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The convergence of electron and hole ground states of a dome-shaped InGaAs quantum dot as a function of the size of the surrounding buffer is explored.
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An atomic oxygen exposure facility has been developed for studies of material degradation. The goal of these studies is to provide design criteria and information for the manufacture of long life (20 to 30 years) construction materials for use in LEO. The studies that are being undertaken using the facility will provide: absolute reaction cross sections for use in engineering design problems; formulations of reaction mechanisms; and calibration of flight hardware (mass spectrometers, etc.) in order to directly relate experiments performed in LEO to ground based investigations. The facility consists of: (1) a CW laser sustained discharge source of O atoms having a variable energy up to 5 eV and an intensity between 10(15) and 10(17) O atoms s(-1) cm(-2); (2) an atomic beam formation and diagnostics system consisting of various stages of differential pumping, a mass spectrometer detector, and a time of flight analyzer; (3) a spinning rotor viscometer for absolute O atom flux measurements; and (4) provision for using the system for calibration of actual flight instruments. Surface analysis equipment is available for the characterization of material surfaces before and after exposure to O atoms.
This paper describes numerical implementation of a newly developed hybrid model, T-blob/T-TAB, into an existing computational fluid dynamics (CFD) program for primary and secondary breakup simulation of liquid jet atomization. This model extend two widely used models, the Kelvin-Helmholtz (KH) instability of Reitz (blob model) and the Taylor-Analogy-Breakup (TAB) secondary droplet breakup by O'Rourke and Amsden to include turbulence effects. In the primary breakup model, the level of the turbulence effect on the liquid breakup depends on the characteristic scales and the initial flow conditions. For the secondary breakup, an additional turbulence force acted on parent drops is modeled and integrated into the TAB governing equation. Several assessment studies are presented and the results indicate that the existing KH and TAB models tend to under-predict the product drop size and spray angle, while the current model provides superior results when compared with the measured data.
Recent simulations of the interaction between planar surfaces and model Atomic Force Microscope (AFM) tips have suggested that there are conditions under which the tip may become unstable and 'avalanche' toward the sample surface. Here we investigate via computer simulation the stability of a variety of model AFM tip configurations with respect to the avalanche transition for a number of fcc metals. We perform Monte-Carlo simulations at room temperature using the Equivalent Crystal Theory (ECT) of Smith and Banerjea. Results are compared with recent experimental results as well as with our earlier work on the avalanche of parallel planar surfaces. Our results on a model single-atom tip are in excellent agreement with recent experiments on tunneling through mechanically-controlled break junctions.
Atomic oxygen is the predominant species in low-Earth orbit between the altitudes of 180 and 650 km. These highly reactive atoms are a result of photodissociation of diatomic oxygen molecules from solar photons having a wavelength less than or equal to 2430A. Spacecraft in low-Earth orbit collide with atomic oxygen in the 3P ground state at impact energies of approximately 4.2 to 4.5 eV. As a consequence, organic materials previously used for high altitude geosynchronous spacecraft are severely oxidized in the low-Earth orbital environment. The evaluation of materials durability to atomic oxygen requires ground simulation of this environment to cost effectively screen materials for durability. Directed broad beam oxygen sources are necessary to evaluate potential spacecraft materials performance before and after exposure to the simulated low-Earth orbital environment. This paper presents a description of a low energy, broad oxygen ion beam source used to simulate the low-Earth orbital atomic oxygen environment. The results of materials interaction with this beam and comparison with actual in-space tests of the same meterials will be discussed. Resulting surface morphologies appear to closely replicate those observed in space tests.
The current understanding of the effect of space environment on materials and the development of protective coatings is examined in reviews and reports. Consideration is given to hyperthermal atomic oxygen reactions, the effect of atomic oxygen on altered and coated Kapton surfaces for spacecraft applications in LEO, silicon dioxide space coatings studied ellipsometrically, atomic oxygen effects on spacecraft materials, atomic oxygen beam source for erosion simulation, and atomic oxygen effects on refractory materials. Particular attention is given to ellipsometric analysis of materials degradation in space, studies of the interaction of 8 km/s oxygen atoms with selected materials, characterization and calibration of the EOIM-III flight mass spectrometer in a high velocity oxygen atom beam, the reaction efficiency of thermal energy oxygen atoms with polymeric materials, and effects of simulated space environments on the properties of selected materials.
During a space mission, spacecraft surface materials are exposed to various damaging environmental factors including high-energy photons, electrons, atomic oxygen (AO) neutrals and ions, micrometeoroids and orbital debris, vacuum, and large temperature fluctuations. The resulting change in spacecraft material properties can significantly impact the performance and durability of spacecraft systems. Even though all aspects of the space environment can lead to the deterioration of spacecraft components, in low Earth orbit (LEO), the threat posed by AO is especially severe in terms of structural and optical damage, particularly to exterior spacecraft components that are susceptible to oxidation. A comprehensive understanding of material AO-induced weathering is essential for mission planning in the LEO environment. The presented work aims to evaluate the alterations in mechanical properties of selected innovative spacecraft materials and surface electronic system designs, such as Kapton® CR film coated front and back-side with polyimide coating containing AO-resistant filler, Kevlar EXO, and Bendable Electrodynamic Dust Shield (BEDS) architecture, under simulated AO exposure, utilizing the photoelasticity phenomenon in which birefringence is induced in a material when it is subjected to mechanical stress. Changes in stress patterns during the deformation of AO-exposed polymers were assessed using a large-field polariscope under varied deformation types. Patterns of colors were used for qualitative evaluations of residual stress. The stress patterns of the AO-exposed polymers were compared to those of the unexposed ones. Also, these patterns were correlated with data from Bidirectional Reflectance Distribution Function (BRDF) and surface morphology studies.
Scientific requirements for He(+)(304 A) and energetic neutral atom (ENA) magnetospheric imaging, as well as the derived instrumental requirements are presented. Both ENA imaging of the hot plasma and EUV imaging of the cold plasma are highlighted. The question of the accuracy with which physically significant parameters can be extracted from actual images using computerized algorithms is addressed. An example of an ENA image analyzed by means of the Powell minimization algorithm is given. Automated unfolding of global magnetospheric images is also discussed. A Mercator projection of a model INA image is shown.
Energetic neutral atoms (ENAs) provide the only way to observe the acceleration site of coronal-mass-ejection-driven (CME-driven) shock-accelerated solar energetic particles (SEPs). In gradual SEP events, energetic protons can charge exchange with the ambient solar wind or interstellar neutrals to become ENAs. Assuming a CME-driven shock with a constant speed of 1800 km/s and compression ratio of 3.5, propagating from 1.5 to 40 Rs, we calculate the accelerated SEPs at 5-5000 keV and the resulting ENAs via various charge-exchange interactions. Taking into account the ENA losses in the interplanetary medium, we obtain the flux-time profiles of these solar ENAs reaching 1AU.We find that the arriving ENAs at energies above approx.100 keV show a sharply peaked flux-time profile, mainly originating from the shock source below 5 RS, whereas the ENAs below approx. 20 keV have a flat-top time profile, mostly originating from the source beyond 10 Rs. Assuming the accelerated protons are effectively trapped downstream of the shock, we can reproduce the STEREO ENA fluence observations at approx. 2-5 MeV/nucleon. We also estimate the flux of ENAs coming from the charge exchange of energetic storm protons, accelerated by the fast CME-driven shock near 1AU, with interstellar hydrogen and helium. Our results suggest that appropriate instrumentation would be able to detect ENAs from SEPs and to even make ENA images of SEPs at energies above approx.10-20 keV.
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The emerging field of nanomechanics is providing a new focus in the study of the mechanics of materials, particularly in simulating fundamental atomic mechanisms involved in the initiation and evolution of damage. Simulating fundamental material processes using first principles in physics strongly motivates the formulation of computational multiscale methods to link macroscopic failure to the underlying atomic processes from which all material behavior originates. This report gives an overview of the state of the art in applying concurrent and sequential multiscale methods to analyze damage and failure mechanisms across length scales.
Computer simulation studies were conducted to investigate materials properties. All the calculations were carried out using atomic level simulation techniques which are based on semiempirical or model functions. During this project, functions with varying degrees of complexity were derived and employed in simulations. Investigations include covalently bonded materials as well as systems involving metal atoms. For small clusters calculated results provided information on various energy- and structure-related properties along with vibrational characteristics. Also, energy barriers for configurational transitions were calculated for selected cases. Simulation calculations for surfaces produced new results in areas related to surface energies, reconstructions and relaxations, surface defects, surface stresses as well as adsorption and nucleation processes. Simulations were also performed on bulk materials. Calculated results provided an atomic level understanding on energetics and structures of point defects, crystal stability, elastic properties, and materials strength for various systems. Calculations involving polymeric materials include studies of polar polymer melts and polymer/solid interfaces. Simulations employing specially developed codes provided significant information about energetics and conformational characteristics of different polymeric chains.
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