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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Random forest prediction of crystal structure from electron diffraction patterns incorporating multiple scattering

Diffraction is the most common method to solve for unknown or partially known crystal structures. However, it remains a challenge to determine the crystal structure of a new material that may have nanoscale size or heterogeneities. Here, in this study, we train an architecture of hierarchical random forest models capable of predicting the crystal system, space group, and lattice parameters from one or more unknown two-dimensional electron diffraction patterns. Our initial model correctly identifies the crystal system of a simulated electron diffraction pattern from a 20-nm-thick specimen of arbitrary orientation 67% of the time. We achieve a topline accuracy of 79% when aggregating predictions from ten patterns of the same material but different zone axes. The space group and lattice predictions range from 70% to 90% accuracy and median errors of 0.01-0.5Å, respectively, for cubic, hexagonal, trigonal, and tetragonal crystal systems while being less reliable on orthorhombic and monoclinic systems. We apply this architecture to a four-dimensional scanning transmission electron microscopy scan of gold nanoparticles, where it accurately predicts the crystal structure and lattice constants. These random forest models can be used to significantly accelerate the analysis of electron diffraction patterns, particularly in the case of unknown crystal structures. Additionally, due to the speed of inference, these models could be integrated into live transmission electron microscopy experiments, allowing real-Time labeling of a specimen.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Real-Space Multiple-Scattering Theory and Its Applications at Exascale

In recent decades, the ab initio methods based on density functional theory (DFT) (Hohenberg and Kohn 1964, Kohn and Sham 1965) have become a widely used tool in computational materials science, which allows theoretical prediction of physical properties of materials from the first principles and theoretical interpretation of new physical phenomena found in experiments. In the framework of DFT, the original problem that requires solving a quantum mechanical equation for a many-electron system is reduced to a one-electron problem that involves an electron moving in an effective field, while the effective field potential is made up of an electrostatic potential, also known as Hartree potential, arising from the electronic and ion charge distribution in space and an exchange–correlation potential, which is a function of the electron density and encapsulates the exchange and correlation effects of the many-electron system. Even though the exact functional form of the exchange-correlation potential is formally unknown, a local density approximation (LDA) or a generalized gradient approximation (GGA) is usually applied so that the calculation of the exchange–correlation potential, as well as the exchange–correlation energy, becomes tractable while a required accuracy is retained. Based on DFT, ab initio electronic structure calculations for a material generally involve a self-consistent process that iterates between two computational tasks: (1) solving an one-electron Schrödinger equation, also known as Kohn–Sham equation, to obtain the electron density and, if needed, the magnetic moment density, and (2) solving the Poisson equation to obtain the electrostatic potential corresponding to the electron density and constructing the effective potential by adding the exchange–correlation potential to the electrostatic potential. This self-consistent process proceeds until a convergence criteria is reached.

Eisenbach, Markus↗
NASA NTRS1971

An explicit form of the Mie phase matrix for multiple scattering calculations in the I, Q, U, and V representation

An explicit expression is obtained for the phase matrix in the I, Q, U, and V Stokes vector representation for a system containing a polydispersion of spherical particles. All of the symmetry relations derived by Hovenier using general arguments are established explicitly. Convenient algorithms are given for the computation of the phase matrix for a spherical polydispersion. Since this theory is so vitally important in radiative transfer, many researchers will need to compute these functions for realistic aerosols distributions. Therefore, results are presented for a haze L distribution so that other researchers will have a way of checking their programs which compute these quantities.

Kattawar, G. W.↗
NASA NTRS1971

Multiple scattering of polarized light in planetary atmospheres. II - Sunlight reflected by terrestrial water clouds.

The intensity and polarization of sunlight reflected by terrestrial water clouds are computed with the doubling method. The calculations illustrate that this method can be effectively used in problems involving strongly anisotropic phase matrices. The method can, therefore, be used to derive information about planetary clouds, including those of the earth, from polarimetric observations. The results of the computations indicate that the polarization is more sensitive than the intensity to cloud microstructure, such as particle size and shape.

Hansen, J. E.↗
NASA NTRS1974

Multiple scattering in cloud layers; some results

Theoretical methods are discussed for calculating radiative effects of aerosols. Experimental determination is emphasized for relevant aerosol parameters on a global basis to arrive at realistic estimates of heating and cooling. Internal radiation fields in very thin and very thick slabs are reviewed. Phase functions, polarization, emission by internal sources, and path length distribution are also considered.

Vandehulst, H. C.↗
NASA NTRS1975

Multiple scattered radiation emerging from continental haze layers. 1: Radiance, polarization, and neutral points

The complete radiation field is calculated for scattering layers of various optical thicknesses. Results obtained for Rayleigh and haze scattering are compared. Calculated radiances show differences as large as 23% compared to the approximate scalar theory of radiative transfer, while the same differences are approximately 0.1% for a continental haze phase function. The polarization of reflected and transmitted radiation is given for various optical thicknesses, solar zenith angles, and surface albedos. Two types of neutral points occur for aerosol phase functions. Rayleigh-like neutral points arise from zero polarization that occurs at scattering angles of 0 deg and 180 deg. For Rayleigh phase functions, the position of these points varies with the optical thickness of the scattering layer. Non-Rayleigh neutral points are associated with the zeros of polarization which occur between the end points of the single scattering curve, and are found over a wide range of azimuthal angles.

Kattawar, G. W.↗
NASA NTRS1975

Multiple scattering in planetary atmospheres

Methods for solving radiative transfer problems within the extended visible spectrum in planetary atmospheres are reviewed for use by the nonspecialist. Emphasis is placed on rapid, approximate procedures for the determination of such quantities as the plane and spherical (Bond) albedo, surface illumination, absorbed energy, limb darkening, phase curve, and spectra. Precise numerical methods and analytical results are also discussed. Recent approaches to such complications as atmospheric inhomogeneity and reflection from a porous regolith are described briefly.

Irvine, W. M.↗
NASA NTRS1975

The role of multiple scattering in one-dimensional radiative transfer

The usual methods of solving the radiative transfer equation yield answers which embrace all orders of scattering and thus shed little light on the underlying physical process. The present analysis examines the contributions of the various orders of scattering to the one dimensional transfer of radiation. In the one dimensional case an exact analytical solution exists and the problem reduces to that of expanding these exact solutions in powers of the albedo for single scattering. Formulas are given which permit the calculation of any order of scattering in an atmosphere of arbitrary optical thickness, particle albedo, and asymmetry parameter. The results should aid in identifying those physical situations where only the lowest orders of scattering play a significant role and where appropriate approximate methods might provide results of acceptable accuracy.

Adamson, D.↗
NASA NTRS1976

Multiple scattering in planetary atmospheres

Certain simple procedures for solving radiative transfer problems in planetary atmospheres are reviewed: the similarity relations relating isotropic to anisotropic scattering, asymptotic results relating known solutions for semi-infinite layers to desired solutions for optical depths, and expansions relating known solutions for conservative scattering to desired solutions for the nearly conservative case. The complications introduced by atmospheric inhomogeneity, surface reflection, and spectral features are also discussed.

Irvine, W. M.↗