Reconstruction of Electron and Ion Distribution Functions in a Magnetotail Reconnection Diffusion Region
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Jonathan Ng↗
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Phenethylammonium Functionalization Enhances Near-Surface Carrier Diffusion in Hybrid Perovskites
Understanding semiconductor surface properties and manipulating them chemically are critical for improving their performance in optoelectronic devices. Hybrid halide perovskites have emerged as an exciting class of highly efficient solar materials; however, their device performance could be limited by undesirable surface properties that impede carrier transport and induce recombination. Here we show that surface functionalization of methylammonium lead iodide (MAPbI 3 ) perovskite with phenethylammonium iodide (PEAI), a commonly employed spacer cation in two-dimensional perovskites, can enhance carrier diffusion in the near-surface regions and reduce defect density by more than one order of magnitude. Using transient transmission and reflection microscopy, we selectively imaged the transport of the carriers near the (001) surface and the bulk carriers in single-crystal MAPbI 3 microplates. The surface functionalization increases the diffusion coefficient of the carriers in a 40-nm subsurface region from ~ 0.6 cm 2 s -1 to ~ 1 cm 2 s -1 , similar to the value for bulk carriers. These results suggest the PEA ligands are effective in suppressing surface defect and phonon scattering and shed light on the mechanisms for enhancing photophysical properties and improving solar cell efficiency.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Density functional theory study of formation and diffusion of hydrogen, deuterium, and tritium in Pd-V intermetallic compounds
Permeation of hydrogen isotopes in palladium/vanadium bimetallic membranes is known to deteriorate over time because of Pd-V interdiffusion. Additionally, intermetallic compounds may form in the interdiffusion region. Density functional theory is employed to study how Pd-V compounds may affect the permeation. Three compounds Pd 8 V, alpha-Pd 2 V, and PdV 4 are explored in this study. Formation and migration energies of hydrogen, deuterium, and tritium are calculated and subsequently compared to the data in pure Pd and V metals. The calculations show that both the formation and migration energies in the compounds are higher than in the pure metals. Thus, the permeation of these isotopes in the compounds is lower than in the pure metals. In addition, the least permeable compound is the one near the middle of the composition range, i.e. the alpha-Pd 2 V. The results provide atomistic insight for the permeation reduction in Pd/V membranes as interdiffusion progresses.
36 MATERIALS SCIENCE↗
Reduced Artifact Approach for Determining Diffusion Coefficients in Time-Resolved Microscopy
Ultrafast microscopy methods traditionally assume a Gaussian profile to extract excited state diffusivities from transport measurements. Although this fitting method recovers accurate diffusion coefficients when the point spread function is well-represented by a Gaussian, even minor spatial aberrations introduced by the imaging system cause significant errors in the determined value. To provide a more accurate measure of excited state transport in nano- and microscale materials systems, in this work an alternative analysis protocol is proposed that numerically convolves the Green’s function solution to the diffusion equation with the experimentally measured point spread function. In contrast to the Gaussian fitting approach, the numerical convolution is shown to be robust against artifacts caused by nonideal point spread functions. Furthermore, the numerical convolution approach is highly effective at resolving anisotropic diffusion in modeled data.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Quantitative Measurement of Li-Ion Concentration and Diffusivity in Solid-State Electrolyte
Here, we present a quantitative method to measure the concentration and diffusivity of Li ion in a solid-state electrolyte with nanoscale depth resolution. We designed a standard sample with different depths of trenches and used time-of-flight secondary ion mass spectroscopy, inductively coupled plasma optical emission spectroscopy, three-dimensional (3D) optical microscopy, and electrochemical strain microscopy to obtain effective Li-ion concentration and the corresponding diffusivity as a function of depth. As a result, we verified the dependence of electromechanical strain induced by ionic oscillation on mobile-ion concentration. We also showed the diffusivity change as a function of effective concentration and discussed the difference in diffusivity near the surface and inside the bulk. Our method can be widely used for electromechanical strain in various ionic conductors, rendering our technique universal for quantitative analysis of ionic dynamics at a multiscale.
36 MATERIALS SCIENCE↗
The delta function approximation in radiative transfer theory
Delta function approximation in diffuse transmission and reflection of light for phase function with sharp forward peak, using scattering compensation
Potter, J. F.↗
RITRACKS: A Software for Simulation of Stochastic Radiation Track Structure, Micro and Nanodosimetry, Radiation Chemistry and DNA Damage for Heavy Ions
The code RITRACKS (Relativistic Ion Tracks) has been developed over the last few years at the NASA Johnson Space Center to simulate the effects of ionizing radiations at the microscopic scale, to understand the effects of space radiation at the biological level. The fundamental part of this code is the stochastic simulation of radiation track structure of heavy ions, an important component of space radiations. The code can calculate many relevant quantities such as the radial dose, voxel dose, and may also be used to calculate the dose in spherical and cylindrical targets of various sizes. Recently, we have incorporated DNA structure and damage simulations at the molecular scale in RITRACKS. The direct effect of radiations is simulated by introducing a slight modification of the existing particle transport algorithms, using the Binary‐Encounter‐Bethe model of ionization cross sections for each molecular orbitals of DNA. The simulation of radiation chemistry is done by a step‐by‐step diffusion‐reaction program based on the Green's functions of the diffusion equation]. This approach is also used to simulate the indirect effect of ionizing radiation on DNA. The software can be installed independently on PC and tablets using the Windows operating system and does not require any coding from the user. It includes a Graphic User Interface (GUI) and a 3D OpenGL visualization interface. The calculations are executed simultaneously (in parallel) on multiple CPUs. The main features of the software will be presented.
Plante, I↗
Impact of Variable Perpendicular Transport Coefficients in WEST Simulations Using SolEdge-HDG
Plasma–wall interaction is one of the key research topics on the way to controlled fusion. To study the best operational designs with reduced heat and particle fluxes onto tokamak plasma facing components (PFCs) comprehensive plasma simulations are required. A recent implementation of a hybridized discontinuous Galerkin scheme into a new version of SolEdge code has the advantage of using magnetic equilibrium-free mesh. This allows us to conduct pioneering 2-D transport simulations of a full discharge in the WEST tokamak. In this work, we implemented plasma transport coefficients as functions of coordinate in the poloidal plane and neutral diffusion as a function of neutral mean free path. Moreover, the perpendicular convection flux terms were added to the code. Using the new features, a few test cases were investigated. Finally, the influence of nonconstant transport coefficients on the simulated particle and heat fluxes onto the WEST tokamak PFCs are demonstrated.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Michigan Orbital DEbris Survey Telescope Observations of the Geosynchronous Orbital Debris Environment. Observing Years: 2007-2009
NASA uses the Michigan Orbital DEbris Survey Telescope (MODEST), the University of Michigan's 0.61-m aperture Curtis-Schmidt telescope at the Cerro Tololo Inter-American Observatory in Chile, to help characterize the debris environment in geosynchronous orbit; this began in February 2001 and continues to the present day. Detected objects that are found to be on the U.S. Space Surveillance Network cataloged objects list are termed correlated targets (CTs), while those not found on the list are called uncorrelated targets (UCTs). This Johnson Space Center report provides details of observational and data-reduction processes for the entire MODEST dataset acquired in calendar years (CYs) 2007, 2008, and 2009. Specifically, this report describes the collection and analysis of 36 nights of data collected in CY 2007, 43 nights of data collected in CY 2008, and 43 nights of data collected in CY 2009. MODEST is equipped with a 2048 x 2048-pixel charged coupled device camera with a 1.3 by 1.3 deg field of view. This system is capable of detecting objects fainter than 18th magnitude (R filter) using a 5-s integration. This corresponds to a 20-cm diameter, 0.175-albedo object at 36,000 km altitude assuming a diffuse Lambertian phase function. The average number of detections each night over all 3 years was 26. The percentage of this number that represented the UCT population ranged from 34% to 18%, depending on the observing strategy and the field center location. Due to the short orbital arc over which observations are made, the eccentricity of the object s orbit is extremely difficult to measure accurately. Therefore, a circular orbit was assumed when calculating the orbital elements. A comparison of the measured inclination (INC), right ascension of ascending node (RAAN), and mean motion to the quantities for CTs from the U.S. Space Surveillance Network shows acceptable errors. This analysis lends credibility to the determination of the UCT orbital distributions. Figure 1 shows the size distribution of 3,143 objects detected in the data processed for CYs 2007, 2008, and 2009. The actual peak of the absolute magnitude distribution for the functional correlated targets is 10th magnitude, whereas the peak was 11th magnitude in 2002 2003 and 10th magnitude for 2004-2006. An absolute magnitude of 10.5 corresponds to objects with average diameters of 6.3 m, assuming an albedo of 0.175 and a diffuse Lambertian phase function. This result generally agrees with the known sizes of intact satellites. The absolute magnitude distribution for the UCTs is broad, but starts to roll off near 25 cm diameter or 17.5 magnitude. This roll off in the distribution reflects the detection capability of MODEST, not the true nature of the population. The true population is believed to continue at the same slope through fainter magnitudes based on comparisons with the LEO break-up law.
Abercromby, K. J.↗
Tidal influences on vertical diffusion and diurnal variability of ozone in the mesosphere
Possible dynamical influences on the diurnal behavior of ozone are investigated. A time dependent one-dimensional photochemical model is developed for this purpose; all model calculations are made at 70 deg N during summer. It is shown that the vertical diffusion can vary as much as 1 order of magnitude within a day as a result of large changes in the zonal wind induced by atmospheric thermal tides. It is found that by introducing a dissipation time scale for turbulence produced by breaking gravity waves, the agreement with Poker Flat echo data is improved. Comparisons of results from photochemical model calculations, where the vertical diffusion is a function of height only, with those in which the vertical diffusion coefficient is changing in time show large differences in the diurnal behavior of ozone between 70 and 90 km. By including the dynamical effect, much better agreement with the Solar Mesosphere Explorers data is obtained. The results are, however, sensitive to the background zonally averaged wind. The influence of including time-varying vertical diffusion coefficient on the OH densities is also large, especially between 80 and 90 km. This suggests that dynamical effects are important in determining the diurnal behavior of the airglow emission from the Meinel bands.
Bjarnason, Gudmundur G.↗
The Growth of Protein Crystals Using McDUCK
Most of the current microgravity crystal growth hardware is optimized to produce crystals within the limited time available on orbit. This often results in the actual nucleation and growth process being rushed or the system not coming to equilibrium within the limited time available. Longer duration hardware exists, but one cannot readily pick out crystals grown early versus those which nucleated and grew more slowly. We have devised a long duration apparatus, the Multi-chamber Dialysis Unit for Crystallization Kinetics, or McDUCK. This apparatus-is a series of protein chambers, stacked upon a precipitant reservoir chamber. All chambers are separated by a dialysis membrane, which serves to pass small molecules while retaining the protein. The volume of the Precipitant chamber is equal to the sum of the volumes of the protein chamber. In operation, the appropriate chambers are filled with precipitant solution or protein solution, and the McDUCK is placed standing upright, with the precipitant chamber on the bottom. The precipitant diffuses upwards over time, with the time to reach equilibration a function of the diffusivity of the precipitant and the overall length of the diffusion pathway. Typical equilibration times are approximately 2-4 months, and one can readily separate rapid from slow nucleation and growth crystals. An advantage on Earth is that the vertical precipitant concentration gradient dominates that of the solute, thus dampening out solute density gradient driven convective flows. However, large Earth-grown crystals have so far tended to be more two dimensional. Preliminary X-ray diffraction analysis of lysozyme crystals grown in McDUCK have indicated that the best, and largest, come from the middle chambers, suggesting that there is an optimal growth rate. Further, the improvements in diffraction resolution have been better signal to noise ratios in the low resolution data, not an increase in resolution overall. Due to the persistently large crystals grown we are currently proposing McDUCK for the growth of macromolecule crystals for use in neutron diffraction studies.
Ewing, Felicia↗
Vacancy-Dependent Diffusion Mechanism in Oxygen-Defective SrFeO 3 Perovskite Materials: First-Principles Density Functional Theory and Experimental Approach
Understanding oxygen diffusion at the atomic scale in SrFeO 3−δ perovskites is crucial for developing oxygen storage materials with optimal performance. Such materials are required to have high stability, corrosion resistance, and acceptable oxygen storage capacity at moderate operating temperatures and pressures. Here, in this study, we used first-principles density functional theory and thermogravimetric analysis to study the vacancy-dependent oxygen diffusion in oxygen-deficient SrFeO 3−δ (δ = 0, 0.065, 0.125, 0.25, 0.5) perovskites. The electronic structures, including the partial- and spin-resolved density of states, for different SrFeO 3−δ phases were calculated and compared with available experimental and theoretical results. By mapping the migration pathways, we investigated diffusion mechanisms and calculated the energy barriers for oxygen diffusion in cubic, orthorhombic, and brownmillerite phases of SrFeO 3−δ perovskites. Using the calculated energy barriers, we deduced the diffusion time scales and diffusion coefficients within SrFeO 3−δ . A diffusion coefficient on the order of 10 –8 m 2 /s was obtained for SrFeO 2.875 . We experimentally investigated the roles of temperature and oxygen partial pressures on the redox kinetics and deduced the kinetics rate and diffusion density, which agreed well with the calculated values for the density of diffusing oxygen vacancy in the lattice. Our results showed that the energy barrier tends to reduce at higher oxygen concentrations. Our results serve as an important guideline for designing oxygen storage materials with optimal redox kinetics.
chemical looping with oxygen uncoupling (CLOU)↗
Computing diffuse reflection from particulate planetary surface with a new function
An equation is derived to compute the amount of diffuse light reflected by a particulate surface, such as on Mars or an asteroid. The method traces the paths of rays within an ensemble of randomly shaped grains and finds the eventual probability of emission. The amount of diffuse, unpolarized emitted light is obtained in terms of the real index of refraction, the imaginary index, and the average diameter of particles making up the surface. The equation is used to compute the empirical rule for obtaining the planetary albedo from the slope of its polarization curve. Accuracy of the equation, estimated at + or - 4%, seems justified because of quantitative agreement with experimental measures of the empirical rule. It is also shown that the equation can be applied to bubble-enclosing surfaces such as volcanic foams. Results for the indices of the moon, Mars, Io, and Europa are obtained and compared with other data.
Wolff, M.↗
Solar Wind Magnetic Field Correlation Length: Correlation Functions versus Cross-field Displacement Diffusivity Test
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B. R. Ragot↗
The albedo and scattering phase function of interstellar dust and the diffuse background at far-ultraviolet wavelengths
The diffuse FUV background in a variety of targets has been observed with a nebular spectrometer designed specifically to eliminate potential sources of contamination. The intensity of the background near the Galactic plane is found to be much lower than previously published. The data are analyzed using a radiative transfer model with a limited set of free parameters, including those which describe the scattering properties of the interstellar dust. Strong evidence is presented that scattering of starlight by Galactic dust associated with neutral hydrogen produces the major part of the FUV diffuse background. Few assumptions are necessary to conclude that the albedo of the grains is low in the FUV. The grains, at least at high latitude, scatter fairly isotropically in the FUV. The low FUV albedo and the usual phase factor g are not consistent with predictions of standard models for the size distribution and composition of interstellar grains.
Hurwitz, Mark↗
Diffusion of Sn donors in β-Ga 2 O 3
Diffusion of the n-type dopant Sn in β-Ga 2 O 3 is studied using secondary-ion mass spectrometry combined with hybrid functional calculations. The diffusion of Sn from a Sn-doped bulk substrate with surface orientation (001) into an epitaxial layer is observed after heat treatments in the temperature range of 1050–1250 °C. Calculated formation energies of Sn-related and intrinsic defects show that the migration of Sn is mediated by Ga vacancies ( V Ga ) through the formation and dissociation of intermittent mobile V Ga Sn Ga complexes. The evolution of the Sn concentration vs depth profiles after heat treatments can be well described by a reaction–diffusion model. Using model parameters guided by the hybrid functional calculations, we extract a V Ga Sn Ga complex migration barrier of 3.0 ± 0.4 eV with a diffusion coefficient of 2 × 10 –1 cm 2 /s. The extracted migration barrier is consistent with our theoretical predictions using the nudged elastic band method, which shows migration barriers of 3.42, 3.15, and 3.37 eV for the [100], [010], and [001] directions, respectively.
36 MATERIALS SCIENCE↗
Modeling transport kinetics in clinoptilolite-phosphate rock systems
Nutrient release in clinoptilolite-phosphate rock (Cp-PR) systems occurs through dissolution and cation-exchange reactions. Investigating the kinetics of these reactions expands our understanding of nutrient release processes. Research was conducted to model transport kinetics of nutrient release in Cp-PR systems. The objectives were to identify empirical models that best describe NH4, K, and P release and define diffusion-controlling processes. Materials included a Texas clinoptilolite (Cp) and North Carolina phosphate rock (PR). A continuous-flow thin-disk technique was used. Models evaluated included zero order, first order, second order, parabolic diffusion, simplified Elovich, Elovich, and power function. The power-function, Elovich, and parabolic-diffusion models adequately described NH4, K, and P release. The power-function model was preferred because of its simplicity. Models indicated nutrient release was diffusion controlled. Primary transport processes controlling nutrient release for the time span observed were probably the result of a combination of several interacting transport mechanisms.
NASA Center JSC↗