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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1947

Effects of Compressibility on the Flow Past Thick Airfoil Sections

Six, 3-inch-chord symmetrical airfoil sections having systematic variations in thickness and thickness location were tested at Mach numbers near flight values for propeller-shank sections. The tests, the results of which are presented in the form of schlieren photographs of the flow past each model and pressure-distribution charts for two of the model, were performed to illustrate the effects of compressibility on the flow past thick symmetrical airfoil sections. Representative flow photographs indicated that at Mach numbers approximately 0.05 above the critical Mach number a speed region was reached in which the flow oscillated rapidly and the separation point and the location of the shock wave were unstable. Fixing the transition on both surfaces of the airfoil was effective in reducing these rapid oscillations. The pressure distributions showed that the section normal-force coefficients for thick airfoils were very erratic at subcritical speeds; at supercritical speeds the section normal-force coefficients for the thick airfoils became more regular. Drag coefficients showed that considerable drag decreases can be expected by decreasing the model thickness ratio.

Daley, Bernard N.↗
NASA NTRS2001

A Curved, Elastostatic Boundary Element for Plane Anisotropic Structures

The plane-stress equations of linear elasticity are used in conjunction with those of the boundary element method to develop a novel curved, quadratic boundary element applicable to structures composed of anisotropic materials in a state of plane stress or plane strain. The curved boundary element is developed to solve two-dimensional, elastostatic problems of arbitrary shape, connectivity, and material type. As a result of the anisotropy, complex variables are employed in the fundamental solution derivations for a concentrated unit-magnitude force in an infinite elastic anisotropic medium. Once known, the fundamental solutions are evaluated numerically by using the known displacement and traction boundary values in an integral formulation with Gaussian quadrature. All the integral equations of the boundary element method are evaluated using one of two methods: either regular Gaussian quadrature or a combination of regular and logarithmic Gaussian quadrature. The regular Gaussian quadrature is used to evaluate most of the integrals along the boundary, and the combined scheme is employed for integrals that are singular. Individual element contributions are assembled into the global matrices of the standard boundary element method, manipulated to form a system of linear equations, and the resulting system is solved. The interior displacements and stresses are found through a separate set of auxiliary equations that are derived using an Airy-type stress function in terms of complex variables. The capabilities and accuracy of this method are demonstrated for a laminated-composite plate with a central, elliptical cutout that is subjected to uniform tension along one of the straight edges of the plate. Comparison of the boundary element results for this problem with corresponding results from an analytical model show a difference of less than 1%.

Smeltzer, Stanley S.↗
DOE OSTI2020

Design and performance of an in-vacuum, magnetic field mapping system for the Muon g-2 experiment

The E989 Muon g-2 experiment at Fermilab aims to measure the anomalous magnetic moment, a$_\mu$, of the muon with a precision of 140 parts-per-billion. This requires a precise measurement of both the anomalous spin precession frequency, $\omega_a$, and the average magnetic field in terms of the equivalent, free proton Larmor frequency, $\omega_p$. The measurement of $\omega_p$ with a total systematic uncertainty of 70 parts-per-billion involves a combination of various NMR probes. There are 378 probes in fixed locations constantly monitoring field drifts. A water-based probe provides the calibration in terms of $\omega_p$. A crucial element for the multi-step measurement of $\omega_p$ is the regular mapping of the magnetic field over the muon storage region. The former E821 experiment at Brookhaven employed an in-vacuum field mapping system equipped with 17 NMR probes, which was developed by the University of Heidelberg. We have refurbished and upgraded this system with new probes and electronics. The upgrades include a new communication scheme incorporating time-division multiplexing to separate the important NMR reference clock from the data communication. The addition digitization of the NMR signals replaced the hardware-implemented zero-crossing counting of the E821 system. The digitized signals offer new capabilities in the NMR frequency analysis and its related systematic uncertainties. While the mechanical systems that move the field mapper around the ring have been mostly refurbished, the motion control system was completely replaced with a custom-built electronics centered around a commercial Galil motion controller. Both the field mapping NMR system and its motion control were successfully commissioned at Fermilab and have been in reliable operation during the first data taking periods. This article provides details of the upgrades of the field mapper and its performance.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

On a nonlocal Cahn–Hilliard model permitting sharp interfaces

A nonlocal Cahn–Hilliard model with a non-smooth potential of double-well obstacle type that promotes sharp interfaces in the solution is presented. To capture long-range interactions between particles, a nonlocal Ginzburg–Landau energy functional is defined which recovers the classical (local) model as the extent of nonlocal interactions vanish. In contrast to the local Cahn–Hilliard problem that always leads to diffuse interfaces, the proposed nonlocal model can lead to a strict separation into pure phases of the substance. In this work, the lack of smoothness of the potential is essential to guarantee the aforementioned sharp-interface property. Mathematically, this introduces additional inequality constraints that, in a weak formulation, lead to a coupled system of variational inequalities which at each time instance can be restated as a constrained optimization problem. We prove the well-posedness and regularity of the semi-discrete and continuous in time weak solutions, and derive the conditions under which pure phases are admitted. Moreover, we develop discretizations of the problem based on finite element methods and implicit–explicit time-stepping methods that can be realized efficiently. Finally, we illustrate our theoretical findings through several numerical experiments in one and two spatial dimensions that highlight the differences in features of local and nonlocal solutions and also the sharp interface properties of the nonlocal model.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2000

An Assessment of the Technical Readiness of the Vapor Phase Catalytic Ammonia Removal Process (VPCAR) Technology

This poster provides an assessment of the technical readiness of the Vapor Phase Catalytic Ammonia Removal Process (VPCAR). The VPCAR technology is a fully regenerative water recycling technology designed specifically for applications such as a near term Mars exploration mission. The VPCAR technology is a highly integrated distillation/catalytic oxidation based water processor. It is designed to accept a combined wastewater stream (urine, condensate, and hygiene) and produces potable water in a single process step which requires -no regularly scheduled re-supply or maintenance for a 3 year mission. The technology is designed to be modular and to fit into a volume comparable to a single International Space Station Rack (when sized for a crew of 6). This poster provides a description of the VPCAR technology and a summary of the current performance of the technology. Also provided are the results of two separate NASA sponsored system trade studies which investigated the potential payback of further development of the VPCAR technology.

Flynn, Michael↗
NASA NTRS2007

Space Invariant Independent Component Analysis and ENose for Detection of Selective Chemicals in an Unknown Environment

In this paper, we present a space invariant architecture to enable the Independent Component Analysis (ICA) to solve chemical detection from two unknown mixing chemical sources. The two sets of unknown paired mixture sources are collected via JPL 16-ENose sensor array in the unknown environment with, at most, 12 samples data collected. Our space invariant architecture along with the maximum entropy information technique by Bell and Sejnowski and natural gradient descent by Amari has demonstrated that it is effective to separate the two mixing unknown chemical sources with unknown mixing levels to the array of two original sources under insufficient sampled data. From separated sources, they can be identified by projecting them on the 11 known chemical sources to find the best match for detection. We also present the results of our simulations. These simulations have shown that 100% correct detection could be achieved under the two cases: a) under-completed case where the number of input (mixtures) is larger than number of original chemical sources; and b) regular case where the number of input is as the same as the number of sources while the time invariant architecture approach may face the obstacles: overcomplete case, insufficient data and cumbersome architecture.

ENose↗
NASA NTRS2016

DIAMOND - an Architecture for Persistent Space Platforms

We define DIAMOND, an architecture for generalized, persistent platforms in space, providing support infrastructure for multiple payloads with diverse missions, and able to accept the integration of payloads delivered to the platform after it is established in space. Such platforms would create a new space ecosystem with opportunities for much larger platforms than currently exist, for adaptation to changing technological and market conditions over long periods of time, and for tenants of the platform to launch only their unique payloads without having to carry all the equipment needed to support them. The DIAMOND architecture uses a novel “Architectural Shearing Layer” approach combining long-lived but replaceable structural and support infrastructure components with shorter-lived, higher-value service and tenant facilities. The structural aspect of the proposed architecture is a regular lattice constructed of tetrahedral cells, constructed of only a few types of simple structural components, patterned according to the cubic lattice of natural diamond crystals. The cubic lattice is arranged on larger scales to be fractal sponge, providing a disproportionately large number of surface attachment points while maintaining overall low mass of the entire structure. Generalized architectural shearing layers are also provided that permit easy separation between structural, power, thermal, propulsion/attitude control, pointing/vibration control, computing/data storage, and communication, and various operational aspects of the architecture. The combined result ensures longevity by enabling space platforms to undergo many cycles of change with little peril and at low cost, changing any part of the platform at different times and rates while leaving the remaining parts of the platform undisturbed.

Breidenthal, Julian↗
NASA NTRS2007

Multi-Objective Online Initialization of Spacecraft Formations

This paper extends a previously developed method for finding spacecraft initial conditions (ICs) that minimize the drift resulting from J2 disturbances while also minimizing the fuel required to attain those ICs. It generalizes the single spacecraft optimization to a formation-wide optimization valid for an arbitrary number of vehicles. Additionally, the desired locations of the spacecraft, separate from the starting location, can be specified, either with respect to a reference orbit, or relative to the other spacecraft in the formation. The three objectives (minimize drift, minimize fuel, and maintain a geometric template) are expressed as competing costs in a linear optimization, and are traded against one another through the use of scalar weights. By carefully selecting these weights and re-initializing the formation at regular intervals, a closed-loop, formation-wide control system is created. This control system can be used to reconfigure the formations on the fly, and creates fuel-efficient plans by placing the spacecraft in semi-invariant orbits. The overall approach is demonstrated through nonlinear simulations for two formations a GEO orbit, and an elliptical orbit.

Jeffrey, Matthew↗
DOE OSTI2025

Understanding the optoelectronic properties of doped 2D organic-inorganic halide perovskite quantum wells: towards efficient ultrafast quantum well IR photodetectors

This project, titled “Understanding the optoelectronic properties of doped 2D organic-inorganic halide perovskite quantum wells: towards efficient quantum well IR photodetectors”, was funded by the U.S. Department of Energy to explore a new class of materials that could make future light-sensing technologies, such as infrared (IR) cameras and detectors more efficient, affordable, and widely available. The research focused on special layered materials called 2D halide perovskites, which are made up of alternating organic and inorganic layers only a few atoms thick. These materials can be tuned at the atomic level to absorb and emit light in precise ways, making them very attractive for use in optoelectronic devices. The main goal of the project was to understand how these perovskite materials absorb light and move electrical charges at very small scales. However, this is not an easy task. These materials often contain a mixture of different structures in the same film, and traditional tools like regular absorption or photoluminescence spectroscopy are not good at telling those structures apart. To solve this, the research team, led by Professor Luisa Whittaker-Brooks at the University of Utah developed a powerful method called electroabsorption spectroscopy. This technique uses electric fields to highlight the unique “fingerprints” of different excitons, which are tiny packets of energy formed when light hits the material. By using this method, the team could separate overlapping signals and learn exactly how the materials respond to light under different conditions, including changes in temperature, thickness, and chemical makeup.

36 MATERIALS SCIENCE↗
NASA NTRS1996

The VTLA System of Course Delivery and Faculty Development in Materials Education

There is a national need for high-quality, upper division courses that address critical topics in materials synthesis, particularly those beyond the present expertise of the typical university department's faculty. A new project has been started to test a novel distance education and faculty development system, called Video Tape Live Audio (VTLA). This, if successful, would at once enlarge the national Materials Science and Engineering (MSE) student cohort studying material synthesis and develop faculty expertise at the receiving sites. The mechanics for the VTLA scheme are as follows: A course is designed in the field selected for emphasis and for which there is likely to be considerable demand, in this example 'Ceramic Materials Synthesis: Theory and Case Studies'. One of the very best researcher/teachers records lectures of TV studio quality with appropriate visuals. Universities and colleges which wish to offer the course agree to offer it at the same hour at least once a week. The videotaped lectures and accompanying text, readings and visuals are shipped to the professor in charge, who has an appropriate background. The professor arranges the classroom TV presentation equipment and supervises the course. Video lectures are played during regular course hours twice a week with time for discussion by the supervising professor. Typically the third weekly classroom period is scheduled by all sites at a common designated hour, during which the course author/presenter answers questions, provides greater depth, etc. on a live audio link to all course sites. Questions are submitted by fax and e-mail prior to the audio tutorial. coordinating professors at various sites have separate audio teleconferences at the beginning and end of the course, dealing with the philosophical and pedagogical approach to the course, content and mechanics. Following service once or twice as an 'apprentice' to the course, the coordinating professors may then offer it without the necessity of the live audio tutorial.

Berrettini, Robert↗
DOE OSTI2024

D2NO: Efficient handling of heterogeneous input function spaces with distributed deep neural operators

Neural operators have been applied in various scientific fields, such as solving parametric partial differential equations, dynamical systems with control, and inverse problems. However, challenges arise when dealing with input functions that exhibit heterogeneous properties, requiring multiple sensors to handle functions with minimal regularity. To address this issue, discretization-invariant neural operators have been used, allowing the sampling of diverse input functions with different sensor locations. However, existing frameworks still require an equal number of sensors for all functions. We propose a novel distributed approach to further relax the discretization requirements and solve the heterogeneous dataset challenges. Our method involves partitioning the input function space and processing individual input functions using independent and separate neural networks. A centralized neural network is used to handle shared information across all output functions. This distributed methodology reduces the number of gradient descent back-propagation steps, improving efficiency while maintaining accuracy. Here, we demonstrate that the corresponding neural network is a universal approximator of continuous nonlinear operators and present three numerical examples to validate its performance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Li x (C 5 H 5 N) y Fe 2– z Se 2 : A Defect-Resilient Expanded-Lattice High-Temperature Superconductor

Two-dimensional iron chalcogenide intercalates display a remarkable correlation of the interlayer spacing with enhancement of the superconducting critical temperature (T c ). In this work, synchrotron X-ray absorption (XAS; at the Fe and Se K-edges) and emission (XES; at the Fe Κβ) spectroscopies allow one to discuss how the important rise of T c (~44 K) in the molecule-intercalated Li x (C 5 H 5 N) y Fe 2-z Se 2 relates to the electronic and local structural changes felt by the inorganic host upon doping (x). XES shows that widely separated layers of edge-sharing FeSe 4 tetrahedra carry low-spin moieties, with a local Fe magnetic moment slightly reduced compared to the parent β-Fe 2-z Se 2 . Pre-edge XAS expresses the progressively reduced mixing of metal 3d-4p states upon lithiation. Doping-mediated local lattice modifications, probed by conventional T c optimization measures (cf. the anion height and FeSe 4 tetrahedra regularity), become less relevant when layers are spaced far away. On the basis of extended X-ray absorption fine structure, such distortions are compensated by a softer Fe network that relates to Fe-site vacancies, alleviating electron-lattice correlations and superconductivity. Density functional theory (DFT) guided modification of the isolated Fe 2-z Se 2 (z, vacant sites) planes, resembling the host layers, identify that Fe-site deficiency occurs at low energy cost, giving rise to stretched Fe sheets, in accordance with experiments. Here, the robust high-T c in Li x (C 5 H 5 N) y Fe 2-z Se 2 , arises from the interplay of electron-donating spacers and the iron selenide layer's tolerance to defect chemistry, a tool to favorably tune its Fermi surface properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

CHESS 2025: Leaf Area Index (LAI) for meadow, shrub, tree, and understory vegetation

This dataset contains Leaf Area Index (LAI) measurements made as part of the Colorado Headwaters Ecological Spectroscopy Study (CHESS) during June and July of 2025. Data were collected in the Upper Gunnison Basin, Colorado, across three study domains: the Upper East River (CRBU), Almont Triangle (ALMO), and the Upper Taylor Basin (UPTA). Field observations of LAI were collected within 72 hours of airborne data collection by the National Ecological Observatory Network’s Aerial Observation Platform (NEON AOP). The NEON AOP collected waveform LiDAR (Light Detection and Ranging) and imaging spectrometer data in 426 spectral bands from the visible to shortwave infrared. LAI measurements were collected using the LICOR LAI-2200C Plant Canopy Analyzer following protocols outlined in the instrument manual (LI-COR 2019). Sampling targeted four distinct vegetation types: meadows, shrubs, trees, and aspen forest understory. We have archived data separately by site type because different field methods were used for each. At meadow sites, measurements were made at the four corners of 1m x 1m plots, with the instrument moving inward toward the center of the plot. At shrub sites, we measured the canopies of individual shrubs. At tree sites, we made measurements within a 10m x 10m subplot centered around a focal tree, with 30 observations taken on a regular grid. At aspen understory sites, we measured overstory trees following the tree protocol and understory herbaceous vegetation following the meadow protocol. All measurements included above-canopy (A) and below-canopy (B) readings, with specific protocols for scattering correction measurements in direct-sun conditions. Data were processed using the R package `rlai` (Worsham 2025). This package includes functions to calculate LAI, gap fraction, apparent clumping factor (Ω), scattering correction, and other canopy metrics. Package contents: Full file descriptions appear in ‘flmd.csv’. Files named according to the convention ‘lai_*_summary_data_cleaned.csv’ contain summary values of LAI, apparent clumping factor (Ωapp), and scattering correction factors for each site. These are the analysis-ready products that most data users will work with. Files named ‘lai_*_metadata_cleaned.csv’ contain additional site-level observations made during field collection. We have also archived intermediate and supplementary data for users who wish to check our processing approach or apply alternative methods. ‘raw_lai_2200C.zip’ contains the raw files as read from the LI-COR instrument, with no processing applied, in TXT format. The zip archive contains subdirectories by site type, which are further subdivided by sampling area. Filenames correspond to the sampling site number. ‘intermediate_results.zip’ contains detailed output from the processing routines, in JSON format. The zip archive contains subdirectories by site type; filenames correspond to the sampling site number. ‘scattering_correction_logs.zip’ contains logfiles from the implementation of Kobayashi et al.'s (2013) scattering correction algorithm. The logfiles report values of several parameters at each iteration of the algorithm, as the model converges toward a stable solution. They are intended for users who want to verify scattering correction performance. The zip archive contains subdirectories by site type; filenames correspond to the sampling site number. ‘spot_checks.csv’ reports LAI and other values for a small number of files processed with LI-COR FV2200 software (LI-COR 2013) using the same control parameters as in our R-based approach. Additional metadata are provided in a data dictionary describing column names and definitions (dd.csv), and in a file-level metadata file (flmd.csv). All zip files can be expanded with common archive utilities. TXT, CSV, and JSON files can be ingested into R or Python computing environments or read in common text editor utilities. Geospatial information: Geospatial data for mapping measurement site locations are in the files CHESS_polygons_lai_UTM.geojson, CHESS_polygons_shrub_UTM.geojson, and CHESS_polygons_meadow_UTM.geojson in the companion geospatial package for the 2025 CHESS campaign, ‘CHESS 2025: Location data for field observations and sampling’ (Henderson et al., 2026). CHESS Project Description: The Colorado Headwaters Ecological Spectroscopy Study (CHESS) comprised a multi-week airborne remote sensing and field observation campaign in the Upper Gunnison Basin, Colorado, conducted in June and July of 2025. Airborne remote sensing was conducted by the National Ecological Observatory Network Airborne Observation Platform (NEON AOP), concurrent with a field campaign run by the Rocky Mountain Biological Laboratory (RMBL), the Lawrence Berkeley National Laboratory (LBNL) and SLAC National Accelerator Laboratory Watershed Function Science Focus Area (SFA), and NASA-JPL (Jet Propulsion Laboratory) Earth Surface Mineral Dust Source Investigation (EMIT) program. Between June 10 and July 18, 2025, the NEON AOP flight team collected high-resolution aerial imaging spectroscopy and Light Detection and Ranging (LiDAR) data over three domains: the Upper East River (CRBU), Almont Triangle (ALMO), and the Upper Taylor Basin (UPTA). In coordination with the flights, a field campaign acquired ground-truth observations, including observations of vegetation composition, foliar traits, forest demography, and subsurface properties in 18 core sampling areas within the domains. Additional surface water observations were taken at over 380 point locations. All CHESS campaign datasets can be found within the CHESS ESS-DIVE data portal: https://data.ess-dive.lbl.gov/portals/chess. Funding Acknowledgement: Field and remote-sensing data acquisition was performed under a grant from the National Aeronautics and Space Administration (80NSSC24K1005). This work was also supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231. * Todorov and Worsham are co–first authors.

2018 NEON and 2025 CHESS Campaigns↗
NASA NTRS2004

Full Text Searching and Customization in the NASA ADS Abstract Service

The NASA-ADS Abstract Service provides a sophisticated search capability for the literature in Astronomy, Planetary Sciences, Physics/Geophysics, and Space Instrumentation. The ADS is funded by NASA and access to the ADS services is free to anybody worldwide without restrictions. It allows the user to search the literature by author, title, and abstract text. The ADS database contains over 3.6 million references, with 965,000 in the Astronomy/Planetary Sciences database, and 1.6 million in the Physics/Geophysics database. 2/3 of the records have full abstracts, the rest are table of contents entries (titles and author lists only). The coverage for the Astronomy literature is better than 95% from 1975. Before that we cover all major journals and many smaller ones. Most of the journal literature is covered back to volume 1. We now get abstracts on a regular basis from most journals. Over the last year we have entered basically all conference proceedings tables of contents that are available at the Harvard Smithsonian Center for Astrophysics library. This has greatly increased the coverage of conference proceedings in the ADS. The ADS also covers the ArXiv Preprints. We download these preprints every night and index all the preprints. They can be searched either together with the other abstracts or separately. There are currently about 260,000 preprints in that database. In January 2004 we have introduced two new services, full text searching and a personal notification service called "myADS". As all other ADS services, these are free to use for anybody.

Eichhorn, G.↗
DOE OSTI2022

Multi-beam X-ray ptychography using coded probes for rapid non-destructive high resolution imaging of extended samples

Imaging large areas of a sample non-destructively and with high resolution is of great interest for both science and industry. For scanning coherent X-ray diffraction microscopy, i. e., ptychography, the achievable scan area at a given spatial resolution is limited by the coherent photon flux of modern X-ray sources. Multibeam X-ray ptychography can improve the scanning speed by scanning the sample with several parallel mutually incoherent beams, e. g., generated by illuminating multiple focusing optics in parallel by a partially coherent beam. The main difficulty with this scheme is the robust separation of the superimposed signals from the different beams, especially when the beams and the illuminated sample areas are quite similar. We overcome this difficulty by encoding each of the probing beams with its own X-ray phase plate. This helps the algorithm to robustly reconstruct the multibeam data. We compare the coded multibeam scans to uncoded multibeam and single beam scans, demonstrating the enhanced performance on a microchip sample with regular and repeating structures.

47 OTHER INSTRUMENTATION↗
NASA NTRS1984

Calibration of diode laser spectra using a confocal etalon

The dual-beam diode laser spectrometer described by Jennings (1980) is adapted to use a 50-cm confocal etalon for frequency calibration. The collimated radiation from the laser is split at a wedged ZnSe window, and the reference beam is then focused at the midpoint of the etalon length. After the etalon, the reference beam is recollimated and continues its regular path to the monochromator and detectors. An aperture is placed before the etalon in order to limit the entrance beam diameter to approximately 5 mm. Both ends of the etalon are furnished with two-axis adjustments. Initial alignment is achieved using an He-Ne laser, and final optimization involves adjustment of the cavity length as well as the etalon pitch and yaw. The 50-cm confocal etalon produces fringes separated by 150 MHz (0.005/cm). With the aid of a CO2 laser, it is found to have fringe widths (FWHM) of 2 MHz. The confocal etalon makes it possible to improve the accuracy of relative frequency measurements in diode laser spectra and to check the spectral purity and stability of the laser during the recording of spectra.

Jennings, D. E.↗
DOE OSTI2021

Shake loss intensities in x-ray photoelectron spectroscopy: Theory, experiment, and atomic composition accuracy for MgO and related compounds

The relative intensities of XPS core levels, scaled by their photoionization cross sections, are regularly used to determine sample atomic composition. Cross sections, however, give the intensity to all possible final states for the core ionizations, not just to the main peak. This includes all intrinsic satellite structure (shake states and, for open shell systems, the different ionic multiplets). In practice, for solids, this is usually experimentally impossible to determine accurately because such a satellite structure sits on the inelastically scattered electron background and cannot be easily separated. Therefore, usually, only the intensity of the main peak is used. This limits the ultimate possible accuracy of XPS composition determination. The purpose of the present paper is to examine the contributions that a theoretical analysis of losses of intensity can make to improve quantitation. For an MgO single crystal, we show that the correct stoichiometry of 1:1 can be recovered using the theoretical analysis of the experimental MgO peak ratio intensities. For materials with a sufficient bandgap for the XPS main peaks to be separated from the scattered background, the intensity of main peaks can often be accurately determined. Thus, if one uses theory to calculate that fraction of the total intensity lost from a main peak into all its satellite structure, the intensity of just main peaks could then be used to more accurately determine relative atom % composition. This work tests this approach using a single crystal MgO (50% Mg, 50% O) standard. Ab initio electronic structure theory of representative MgO clusters is used to determine Hartree–Fock wave functions for the ground state and final ionized states corresponding to the main Mg 2p and O1s XPS peaks of the oxide. The sudden approximation, SA, is used to determine the fractional losses from these main peaks to shake satellites, which is found to be greater for O1s than Mg2p. This results in predicted “apparent composition” for stoichiometric MgO of 55.2% Mg, 44.8% O instead of the true 50% Mg, 50% O. Equivalent theory for CaO results in a predicted apparent Ca value of 53.4%. Experimentally, using Mg2s or 2p intensity ratio to O1s, we find values between 52.2% and 56.0% Mg using two crystals and four different instrument electron pass energies. The average value of the measurements is 54.5% Mg when corrected for the presence of an adventitious carbon overlayer and slight surface hydroxide. Though this agreement with theory may be somewhat fortuitous, given the potential experimental errors, which are fully discussed, it is similar to that in our earlier study on LiF. We also present preliminary experimental data on Mg(OH) 2 and MgSO 4 , which show a similar trend of apparently higher than 50% Mg, but we have no theory values. We are not yet able to experimentally test for validation of the difference between apparent composition for MgO (55.2% Mg) and CaO (53.4% Ca), owing to significant carbonate formation at the surface of the single crystal CaO. Here, an important conclusion is that the theoretical determination of shake losses, obtained with ab initio wavefunctions and the SA, is likely to be a useful way to calibrate the accuracy and reliability of compositions obtained from XPS intensities and merits further study.

47 OTHER INSTRUMENTATION↗
NASA NTRS1972

General theory of spherically symmetric boundary-value problems of the linear transport theory.

A general theory of spherically symmetric boundary-value problems of the one-speed neutron transport theory is presented. The formulation is also applicable to the 'gray' problems of radiative transfer. The Green's function for the purely absorbing medium is utilized in obtaining the normal mode expansion of the angular densities for both interior and exterior problems. As the integral equations for unknown coefficients are regular, a general class of reduction operators is introduced to reduce such regular integral equations to singular ones with a Cauchy-type kernel. Such operators then permit one to solve the singular integral equations by the standard techniques due to Muskhelishvili. We discuss several spherically symmetric problems. However, the treatment is kept sufficiently general to deal with problems lacking azimuthal symmetry. In particular the procedure seems to work for regions whose boundary coincides with one of the coordinate surfaces for which the Helmholtz equation is separable.

Kanal, M.↗