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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Self-driving thin film laboratory: autonomous epitaxial atomic-layer synthesis via real-time computer vision analysis of electron diffraction

Emerging materials science platforms with the ability to make autonomous decisions on the fly are fundamentally changing the outlook and protocols for materials optimization and discovery. Because AI-driven self-navigating schemes can effectively reduce the total number of iterations needed to arrive at the "answer" (i.e. the best stochiometric composition for a desired physical property, optimum materials processing parameters, etc.) by significant margins, they have the potential to revolutionize materials and chemical manufacturing processes at large in research laboratory settings as well as in industrial plants. Here, we demonstrate a successful implementation of real-time closed-loop autonomous navigation of a multi-dimensional materials synthesis parameter space for fabricating phase-pure epitaxial films of a metastable phase of a functional oxide in a combinatorial pulsed laser deposition chamber. Sequential epitaxial growth iterations in search of the optimized recipe to stabilize the desired crystal phase were performed using frame-by-frame quantitative computer vision analysis of reflection high-energy electron diffraction (RHEED) images of the unit-cell level film being deposited. The autonomous scheme regularly resulted in > 30-fold reduction in the number of required experiments compared to a comprehensive mapping of the parameter space. The real-time workflow developed here can be readily extended to a variety of thin film synthesis platforms opening the door for self-driving atomic-level materials design as well as autonomous optimization of semiconductor manufacturing.

36 MATERIALS SCIENCE↗
NASA NTRS2002

Analysis of Short and Long Range Atomic Order in Nanocrystalline Diamonds with Application of Powder Diffractometry

Fundamental limitations, with respect to nanocrystalline materials, of the traditional elaboration of powder diffraction data like the Rietveld method are discussed. A tentative method of the analysis of powder diffraction patterns of nanocrystals is introduced which is based on the examination of the variation of lattice parameters calculated from individual Bragg lines (named the "apparent lattice parameter", alp). We examine the application of our methodology using theoretical diffraction patterns computed for models of nanocrystals with a perfect crystal lattice and for grains with a two-phase, core-shell structure. We use the method for the analysis of X-ray and neutron experimental diffraction data of nanocrystalline diamond powders of 4, 6 and 12 nm in diameter. The effects of an internal pressure and strain at the grain surface is discussed. This is based on the dependence of the alp values oil the diffraction vector Q and on the PDF analysis. It is shown, that the experimental results support well the concept of the two-phase structure of nanocrystalline diamond.

Palosz, B.↗
NASA NTRS2003

Application of Powder Diffraction Methods to the Analysis of Short- and Long-Range Atomic Order in Nanocrystalline Diamond and SiC: The Concept of the Apparent Lattice Parameter (alp)

Two methods of the analysis of powder diffraction patterns of diamond and SiC nanocrystals are presented: (a) examination of changes of the lattice parameters with diffraction vector Q ('apparent lattice parameter', alp) which refers to Bragg scattering, and (b), examination of changes of inter-atomic distances based on the analysis of the atomic Pair Distribution Function, PDF. Application of these methods was studied based on the theoretical diffraction patterns computed for models of nanocrystals having (i) a perfect crystal lattice, and (ii), a core-shell structure, i.e. constituting a two-phase system. The models are defined by the lattice parameter of the grain core, thickness of the surface shell, and the magnitude and distribution of the strain field in the shell. X-ray and neutron experimental diffraction data of nanocrystalline SiC and diamond powders of the grain diameter from 4 nm up to micrometers were used. The effects of the internal pressure and strain at the grain surface on the structure are discussed based on the experimentally determined dependence of the alp values on the Q-vector, and changes of the interatomic distances with the grain size determined experimentally by the atomic Pair Distribution Function (PDF) analysis. The experimental results lend a strong support to the concept of a two-phase, core and the surface shell structure of nanocrystalline diamond and SiC.

Palosz, B.↗
DOE OSTI2024

High-pressure phase transition of olivine-type Mg 2 GeO 4 to a metastable forsterite-III type structure and their equations of state

Germanates are often used as structural analogs of planetary silicates. We have explored the high-pressure phase relations in Mg 2 GeO 4 using diamond-anvil cell experiments combined with synchrotron X-ray diffraction and computations based on density functional theory. Upon room temperature compression, forsterite-type Mg 2 GeO 4 remains stable up to 30 GPa. At higher pressures, a phase transition to a forsterite-III type (Cmc2 1 ) structure was observed, which remained stable to the peak pressure of 105 GPa. Using a third-order Birch Murnaghan fit to the experimental data, we obtained V 0 = 305.1(3) Å3, K 0 = 124.6(14) GPa, and $K'_0$ = 3.86 (fixed) for forsterite-type Mg 2 GeO 4 and V 0 = 263.5(15) Å 3 , K 0 = 175(7) GPa, and $K'_0$ = 4.2 (fixed) for the forsterite-III type phase. The forsterite-III type structure was found to be metastable when compared to the stable assemblage of perovskite/post-perovskite + MgO, as observed during laser-heating experiments. Understanding the phase relations and physical properties of metastable phases is crucial for studying the mineralogy of impact sites, understanding metastable wedges in subducting slabs, and interpreting the results of shock compression experiments.

58 GEOSCIENCES↗
DOE OSTI2026

The Molecular Structures of Liquid and Glassy Nifedipine and Felodipine and Their Incorporation into PVP

Background: Amorphous drug formulations are commonly used to improve the solubility and bioavailability of poorly soluble molecular pharmaceuticals, yet less is known about their molecular conformations and local bonding interactions than their crystalline phases. Methods: High-energy X-ray diffraction structure factor measurements have been made on liquid and glassy nifedipine (NIF), felodipine (FEL), NIF 1:3 polyvinylpyrrolidone (PVP), and FEL 1:3 PVP wt.% mixtures. The corresponding X-ray pair distribution functions have been interpreted using empirical potential structure refinement using different models and density functional theory conformer calculations. Results: In both NIF and FEL, the NH···O inter-molecular hydrogen bonds between the pyridyl nitrogen and ester carbonyls are found to be considerably weaker than those observed in the crystalline polymorphs. For nifedipine, it is proposed that either inter-molecular NH…ON nitro bonds are present and/or a fraction (<20%) of conformational changes, with the aryl ring flipped, occur in the liquid state. For felodipine, the models indicate significant disorder associated with the methyl and ethyl side chains in the liquid state, with the main peak intensity at 3.0 Å arising from intra-molecular Cl-Cl atom pairs. When nifedipine molecules are incorporated into PVP, our models show they possess stronger NH···O bonds to the PVP polymer than felodipine molecules, which have stronger affinity for bonding to the polymer than to other felodipine molecules. Conclusions: The amorphous forms of both NIF and FEL show much weaker hydrogen bonding than found in their crystalline phases. Liquid NIF also exhibits configurations which are not observed in the crystal phases.

Amorphous Solid Dispersion↗
NASA NTRS1974

Low scatter lens design/development

The criteria for the optimum design of optical systems are discussed along with the selection of appropriate materials. The construction details of low scatter lens systems are tabulated. Scattering analysis; total energy diffracted; and computation of delta for a scratch, bubble, and microscopic irregularities are also discussed.

Gallipeau, R. B.↗
NASA NTRS1980

Topographic coupling of surface and internal Kelvin waves

An analysis is presented for computing the diffraction of barotropic Kelvin waves by a localized topographical irregularity on flat-bottom ocean with an arbitrary vertical stratification. It was shown that all baroclinic Kelvin waves will be generated downstream of the bump, with the first baroclinic mode having the largest amplitude. The Poincare waves predominate in the lowest modes, and are more directionally anisotropic. It was concluded that baroclinic Poincare waves radiating offshore from the bump topography could contribute to the internal wave field in the open ocean and provide an alternative mechanism to dissipate the barotropic tides.

Chao, S.-Y.↗
NASA NTRS1981

High temperature cyclic oxidation furnace testing at NASA Lewis Research Center

A standardized method of testing the cyclic oxidation resistance of various alloys in static air to 1200 C was developed and is routinely used at NASA Lewis Research Center. Test samples are automatically raised and lowered into a resistance wound furnace for a series of fixed interval heating and cooling cycles. Spall catchers collect the accumulated spall from each sample. The samples are weighed intermittently to generate specific weight change/time data. At various test times the samples and the accumulated spall are analyzed by X-ray diffraction. A computer program uses this gravimetric and X-ray data as input to print out the oxidation curves and specific weight change/time and X-ray results in a published format, organizes, and indexes the data. So far, several hundred Fe, Ni, and Co base alloys were tested using this same basic procedure and results form the basis of a series of cyclic oxidation handbooks to be published by NASA. Such specific weight change/time data were used to estimate the oxidative metal consumption by several computer modeling techniques to rank alloys and for use in life testing estimates.

Barrett, C. A.↗
NASA NTRS1981

High temperature cyclic oxidation furnace testing at NASA Lewis Research Center

A standardized method of testing the cyclic oxidation resistance of various alloys in static air up to 1200 C has been developed and routinely used at the NASA Lewis Research Center. Test samples are automatically raised and lowered into a resistance wound furnace for a series of fixed-interval heating and cooling cycles. Spall catchers collect the accumulated spall from each sample. The samples are weighed intermittently to generate specific weight change with time data. At various test times the samples and the accumulated spall are analyzed by X-ray diffraction. A computer program is used to print out the specific weight change versus time data and the X-ray data in tabular form and to plot the specific weight change versus time data in a publishable format. The data are also organized and indexed. So far several hundred Fe-, Ni-, and Co-base alloys have been tested using this basic procedure and will form the basis of a series of cyclic oxidation handbooks to be published by NASA. Such specific weight change/time data have been used to estimate the oxidative metal consumption by several computer modeling techniques both to rank alloys and to estimate life.

Barrett, C. A.↗
NASA NTRS1986

Near-field spillover from a subreflector: Theory and experiment

In a dual reflector antenna, the spillover from the subreflector is important in determining the accuracy of near-field measurements. This is especially so when some of the feed elements are placed far away from the focus. A high-frequency GTD analysis of the spillover field over a plane just behind the subreflector is presented. Special attention is given to the field near the incident shadow boundary and the role played by the slope diffraction term. Computations are in excellent agreement with experimental results.

Lee, S. W.↗
NASA NTRS1986

Computation of nonstationary strong shock diffraction by curved surfaces

A two-dimensional, high resolution shock-capturing algorithm was used on a supercomputer to solve Eulerian gasdynamic equations in order to simulate nonstationary strong shock diffraction by a circular arc model in a shock tube. The hypersonic Mach shock wave was assumed to arrive at a high angle of incidence, and attention was given to the effect of varying values of the ratio of specific heats on the shock diffraction process. Details of the conservation equations of the numerical algorithm, written in curvilinear coordinates, are provided, and model output is illustrated with the results generated for a Mach shock encountering a 15 deg circular arc. The sample graphics include isopycnics, a shock surface density profile, and pressure and Mach number contours.

Yang, J. Y.↗
NASA NTRS1989

A study of three techniques used in the diffraction analysis of shaped dual-reflector antennas

An examination is presented of three techniques used for the efficient computation of fields diffracted by a subreflector that has been shaped by geometrical optics synthesis. It is found that these techniques, which are based on the geometrical theory of diffraction (GTD), produce errors in the computed fields that are specific to shaped reflectors. These errors are examined for a reflector system shaped to produce maximum gain from a tapered feed illumination. The discrepancies are directly related to the caustic being located near an observation point of the GTD calculations. The errors found are localized, and they increase in magnitude as the caustic approaches the main reflector. In a general offset geometry, the location of the caustic may be located arbitrarily close to the main reflector given a prescribed output aperture distribution. For the specific case considered here-the common situation of shaping to produce maximum gain-the caustic is located near the edge of the main reflector and on the reflection shadow boundary. A local correction is derived which creates a uniform solution through the caustic and across the reflection shadow boundary. Away from this point the calculation receeds to the standard GTD solution.

Cwik, Tom A.↗
NASA NTRSDate not supplied

Modelling Sonic Boom Propagation through Planetary Boundary Layer Turbulence near the Lateral Extent of the Carpet

Nonlinear acoustic propagation of sonic booms in the atmospheric boundary layer is considered in the context of a one-way solution to a third order wave equation. A split-step approach is utilized to compute different physical effects efficiently. Unlike previous approaches, the diffraction effects are computed exactly in the forward direction with no restriction on the angle of propagation. This results in more accurate modelling of sonic boom near the carpet edge. Heterogenous flow effects are incorporated with a wide-angle parabolic approximation. Nonlinear propagation is computed with a Burgers-Hayes method. Turbulence in the medium is constructed by the method of random Fourier modes. The turbulence spectra are constructed using an altitude dependent 3-dimensional von Karman spectrum. The turbulence field is considered frozen, as the eddy turnover time in the atmospheric boundary layer is generally much larger than the propagation time of the acoustic wave. Comparisons with benchmark predictions from the PCBoom software are conducted. The benchmark cases provide insight into the accuracy of the current prediction code for non-turbulent atmospheres. Future work is discussed regarding the prediction of shaped booms, boundary conditions, and predictions near the lateral extent of the boom carpet where previous approaches fail to capture the diffraction effects.

sonic boom↗
DOE OSTI2024

The Thermophysical Properties of TcO2

Technetium-99 is a highly radioactive isotope with a long half-life that is common in nuclear waste. It volatizes at a low temperature, which poses a significant challenge to the clean-up and containment processes. Due to difficulties in purifying technetium compounds, their thermophysical properties have not been measured or calculated. Here, first principle methods are used along with the quasi quasi-harmonic harmonic approximation to compute the Debye temperature, volumetric thermal expansion coefficient, bulk modulus, and heat capacity of rutile TcO2 for temperatures ranging from 0 to 1500 K and applied pressures ranging from 0 to 255 GPa. The computed atomic structures agree well with the results from diffraction measurements. The computed thermophysical properties are in the neighborhood of other rutile metal oxides and, in particular, are within approximately 10–13% of rutile ReO2, which is frequently used as a substitute for TcO2 in experimental studies.

Zhong, Hong↗
NASA NTRS1990

Diffraction Analysis Of Distorted Reflector Antennas

Effects of systematic distortions of surfaces on radiation patterns predicted. Computer program for Diffraction Analysis of Reflector Antennas Subject to Systematic Distortions predicts performance of reflector antennas subject to sinusoidal, thermal, or gravitational distortions. Provides local interpolation algorithm readily applied to nonregular distribution of data. Developed in UNIVAC FORTRAN 77 for UNIVAC computer.

Rahmat-Samii, Yahya↗
NASA NTRS1989

Radar transponder antenna pattern analysis for the space shuttle

In order to improve tracking capability, radar transponder antennas will soon be mounted on the Shuttle solid rocket boosters (SRB). These four antennas, each being identical cavity-backed helices operating at 5.765 GHz, will be mounted near the top of the SRB's, adjacent to the intertank portion of the external tank. The purpose is to calculate the roll-plane pattern (the plane perpendicular to the SRB axes and containing the antennas) in the presence of this complex electromagnetic environment. The large electrical size of this problem mandates an optical (asymptotic) approach. Development of a specific code for this application is beyond the scope of a summer fellowship; thus a general purpose code, the Numerical Electromagnetics Code - Basic Scattering Code, was chosen as the computational tool. This code is based on the modern Geometrical Theory of Diffraction, and allows computation of scattering of bodies composed of canonical problems such as plates and elliptic cylinders. Apertures mounted on a curved surface (the SRB) cannot be accomplished by the code, so an antenna model consisting of wires excited by a method of moments current input was devised that approximated the actual performance of the antennas. The improvised antenna model matched well with measurements taken at the MSFC range. The SRB's, the external tank, and the shuttle nose were modeled as circular cylinders, and the code was able to produce what is thought to be a reasonable roll-plane pattern.

Radcliff, Roger↗
NASA NTRS1978

On the use of classical and conical diffraction mountings for XUV gratings

A description is given of the properties of plane diffraction gratings used in conical diffraction. Formulas are given for computing the direction of the diffracted orders. Experiments were performed to investigate the behavior of gratings used on conical diffraction mountings. Comparisons made with classical diffraction mountings show a significant increase in the efficiency of the -1 order. An empirical formula to predict the efficiencies of gratings used in conical diffraction mountings has been verified by the measurements.

Neviere, M.↗
NASA NTRS1986

Computing Composition/Depth Profiles From X-Ray Diffraction

Diffraction-intensity bands deconvolved relatively quickly. TIBAC constructs composition/depth profiles from X-ray diffraction-intensity bands. Intensity band extremely sensitive to shape of composition/depth profile. TIBAC incorporates straightforward transformation of intensity band that retains accuracy of earlier simulation models, but is several orders of magnitude faster in total computational time. TIBAC written in FORTRAN 77 for batch execution.

Wiedemann, K. E.↗