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At least 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Electronic heat generation in semiconductors: Non-equilibrium excitation and evolution of zone-edge phonons via electron–phonon scattering in photo-excited germanium

We investigate experimentally and using first-principles theory the generation of phonons and the relaxation of carriers on picosecond timescales across the Brillouin zone of photo-excited Ge by inter-valley electron–phonon scattering. The phonons generated are typical of those generated in semiconductor devices, contributing to the accumulation of heat within the material. We simulate the time-evolution of phonon populations, based on first-principles band structure and electron–phonon and phonon–phonon matrix elements, and compare them to data from time-resolved x-ray diffuse scattering experiments, performed at the Linac Coherent Light Source x-ray free-electron laser facility, following photo-excitation by a 50 fs near-infrared optical pulse. We show that the intensity of the non-thermal x-ray diffuse scattering signal, which is observed to grow substantially near the L-point of the Brillouin zone over 3–5 ps, is due to phonons generated by scattering of carriers between the Δ and L valleys. These phonons have low group velocities, resulting in a heat bottleneck. With the inclusion of phonon decay through 3-phonon processes, the simulations also account for other non-thermal features observed in the x-ray diffuse scattering intensity, which are due to anharmonic phonon–phonon scattering of the phonons initially generated by electron–phonon scattering.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Deciphering the small-angle scattering of polydisperse hard spheres using deep learning

We introduce a deep learning approach for analyzing the scattering function of the polydisperse hard sphere system. We use a variational autoencoder-based neural network to learn the bidirectional mapping between the scattering function and the system parameters, including the volume fraction and polydispersity. Such that the trained model serves both as a generator that produces a scattering function from the system parameters and an inferrer that extracts system parameters from the scattering function. We first generate a scattering dataset by carrying out molecular dynamics simulations of the polydisperse hard spheres modeled by the truncated-shifted Lennard-Jones model, then analyze the scattering function dataset using singular value decomposition to confirm the feasibility of dimensional compression. Then, we split the dataset into training and testing sets and train our neural network on the training set only. Our generator model produces a scattering function with significantly higher accuracy compared to the traditional Percus–Yevick approximation and β correction, and the inferrer model can extract the volume fraction and polydispersity with much higher accuracy than traditional model functions.

Ding, Lijie [ORNL] (ORCID:0000000227454606)↗
DOE OSTI2020

Probing Diffuse Polymer Brush Interfaces Using Resonant Soft X-ray Scattering

The success of a neutron or x-ray scattering experiment relies on sufficient signal from the system being studied. The intensity of scattered radiation depends on instrument resolution, the structure of the scattering elements, and the interaction between the incident radiation and the sample—so-called ‘scattering contrast’. The contrast depends on the square of the difference in the scattering length densities (SLDs) for each component, and each SLD depends on the atoms and radiation involved (eq. 1). For neutrons, the scattering lengths bi are specific to the type of nuclei involved. For conventional x-ray scattering, b i depends on the electron density and thus the atomic number Z.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

A poloidal high- k scattering system for NSTX-U

A previous 5-channel tangential high-k scattering system is being replaced by an 8-channel, poloidal high-k scattering system on the National Spherical Torus eXperiment Upgrade (NSTX-U) device located in Princeton, NJ, USA. The 693 GHz poloidal scattering system replaces a 280 GHz tangential scattering system to study high-k electron density fluctuations on NSTX-U, thereby considerably enhancing planned turbulence physics studies by providing a measurement of the k θ -spectrum of both electron temperature gradient (ETG) and ion temperature gradient (ITG) modes. Two approaches to generating the 693 GHz probe beam are under development: an optically-pumped far-infrared (FIR) laser that generates ~50 mW, and a compact gyrotron that can potentially generate in excess of 5 W. Large aperture optics collect radiation scattered from density fluctuations in the plasma core at 8 simultaneous scattering angles ranging from 2 to 15° corresponding to poloidal wavenumbers that extend to >40 cm -1 . Finally, steerable launch optics coupled with receiver optics mounted on a 5-axis receiver carriage allow the scattering volume to be placed radially from r/a = 0.3 out to the pedestal region (r/a ~ 0.99) and translated horizontally as needed to satisfy wavenumber matching.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Imaging Valence Electron Rearrangement in a Chemical Reaction Using Hard X-Ray Scattering

We have observed the signatures of valence electron rearrangement in photoexcited ammonia using ultrafast hard x-ray scattering. Time-resolved x-ray scattering is a powerful tool for imaging structural dynamics in molecules because of the strong scattering from the core electrons localized near each nucleus. Such core-electron contributions generally dominate the differential scattering signal, masking any signatures of rearrangement in the chemically important valence electrons. Ammonia represents an exception to the typically high core-to-valence electron ratio. Here, we measured 9.8 keV x-ray scattering from gas-phase deuterated ammonia following photoexcitation via a 200 nm pump pulse to the 3s Rydberg state. We observed changes in the recorded scattering patterns due to the initial photoexcitation and subsequent deuterium dissociation. Ab initio calculations confirm that the observed signal is sensitive to the rearrangement of the single photoexcited valence electron as well as the interplay between adiabatic and nonadiabatic dissociation channels. The use of ultrafast hard x-ray scattering to image the structural rearrangement of single valence electrons constitutes an important advance in tracking valence electronic structure in photoexcited atoms and molecules.

Gabalski, Ian [SLAC National Accelerator Laborator↗
DOE OSTI2025

Theory of resonant x-ray scattering with ultrafast intense pulses

Here, we present a time-dependent Schrödinger equation approach within a nonrelativistic quantum electrodynamics framework to investigate resonant x-ray scattering driven by intense x-ray pulses. This method enables us to explore how coherent x-ray electron dynamics influence scattering signals from Ne + . We account for both resonance fluorescence and elastic scattering channels, while also considering competing photoionization and inner-shell decay processes. By computing the angular distribution and energy spectrum of scattered photons, we uncover interference effects between elastic scattering and resonance fluorescence pathways. Notably, this interference results in a small asymmetry in the energy spectrum. We discuss the experimental potential for detecting signatures of interference. Our findings demonstrate that the x-ray Rabi dynamics can be used to control scattering responses and provide insights into interference mechanisms and scattering efficiency in high-intensity x-ray regimes.

Venkatesh, Akilesh [Argonne National Laboratory (A↗
DOE OSTI2022

Thermal conductivity and theory of inelastic scattering of phonons by collective fluctuations

We study the intrinsic scattering of phonons by a general quantum degree of freedom, i.e., a fluctuating “field” Q, which may have completely general correlations, restricted only by unitarity and translational invariance. From the induced scattering rates, generalizing the model studied in a companion paper [Mangeolle et al., Phys. Rev. X 12, 041031 (2022)], we obtain the consequences on the thermal conductivity tensor of the phonons. We confirm that, even within our generalized model, the off-diagonal scattering rates involve a minimum of three- to four-point correlation functions of the Q fields, and we discuss the “semiclassical” versus “quantum” nature of all contributions. We obtain general and explicit forms for these correlations which isolate the contributions to the Hall conductivity, and we provide a general discussion of the implications of symmetry and equilibrium; this elaborates on, and extends, the results of Mangeolle et al. [Phys. Rev. X 12, 041031 (2022)]. We also extend the discussion and evaluation of these two- (diagonal scattering) and four-point correlation functions, and hence the thermal transport, for the illustrative example of an ordered two-dimensional antiferromagnet, where the Q field is a composite of magnon operators arising from spin-lattice coupling, and confirm numerically that the results, while satisfying all the necessary symmetry restrictions, lead to nonvanishing scattering and Hall effects. In particular, we investigate, both analytically and numerically, the dependence of such intrinsic scattering on a crucial parameter—the magnon to phonon velocity ratio v. We in particular confirm that within some range of v of order 1 the skew-scattering mechanism leads to comparable thermal Hall conductivity for thermal currents within and normal to the plane of the antiferromagnetism, and we discover that the temperature scaling of the longitudinal conductivity displays a threshold effect and a nonuniversal, continuous variation of the scaling exponent with v.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Scattering using real-time path integrals

Background: Path integrals are a powerful tool for solving problems in quantum theory that are not amenable to a treatment by perturbation theory. Most path integral computations require an analytic continuation to imaginary time. While imaginary time treatments of scattering are possible, imaginary time is not a natural framework for treating scattering problems. More importantly, quantum algorithms for calculating path integrals require real-time evolution. Purpose: Here, we test a recently introduced method for performing direct calculations of scattering observables using real-time path integrals in order to understand the challenges facing real-time path integral calculations of scattering observables. Method: The computations are based on a new interpretation of the path integral as the expectation value of a potential functional on cylinder sets of continuous paths with respect to a complex probability distribution. The method can in principle be applied to arbitrary short-range potentials. Results: The method is applied to compute matrix elements of Møller wave operators applied to narrow wave packets. These are used to calculate half-shell sharp-momentum transition matrix elements for one-dimensional potential scattering. The calculations for half-shell transition operator matrix elements converge to the numerical solution of the Lippmann-Schwinger equation. Conclusions: This work presents a proof in principle that scattering observables can be computed using real-time Feynman path integrals. While the computational method is not efficient, it can be improved. It provides a laboratory for studying quantum computational algorithms that are applicable to scattering problems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

First-principles determination of the phonon-point defect scattering and thermal transport due to fission products in ThO 2

This work presents the first-principles calculations of the lattice thermal conductivity degradation due to point defects in thorium dioxide using an iterative solution of the Pierels-Boltzmann transport equation. We have used the non perturbative Green’s function methodology to compute the phonon- point defect scattering rates that consider the local distortion around the point defect, including the mass difference changes, interatomic force constants, and structural relaxation near the point defects. The point defects considered in this work include the vacancy of thorium ($V$ $TH$ ) and oxygen ($V$ $O$ ), substitutions of helium ($He$ $Th$ ), krypton ($Kr$ $Th$ ), zirconium ($Zr$ $Th$ ), iodine ($I$ $Th$ ) and xenon ($Xe$ $Th$ ) in the thorium site, and the three different configurations of the Schottky defects. The results of the phonon-defect scattering rate reveal that, among all the considered intrinsic defects, the thorium vacancy and helium substitution in the thorium site scatter the phonon most due to the substantial changes in the force constant and structural distortions. The scattering of phonons due to the substitutional defects unveils that the zirconium atom scatters phonons the least, followed by xenon, iodine, krypton, and helium. This is contrary to the intuition that the scattering strength follows $He$ $Th$ > $Kr$ $Th$ > $Zr$ $Th$ > $I$ $Th$ > $Xe$ $Th$ based on the mass difference. This striking difference in the zirconium phonon scattering is due to the local chemical environment changes. Zirconium is an electropositive element with valency similar to thorium and, therefore, can bond with the oxygen atoms, thus creating less force constant variance compared to iodine, an electronegative element noble gas helium, xenon, and krypton. In conclusion, these results can serve as the benchmark for the analytical models and help the engineering-scale modeling effort for nuclear design.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Ion beam sputtering of silicon: Energy distributions of sputtered and scattered ions

The properties of sputtered and scattered ions are studied for ion beam sputtering of Si by bombardment with noble gas ions. The energy distributions in dependence on ion beam parameters (ion energy: 0.5-1 keV; ion species: Ne, Ar, Xe) and geometrical parameters (ion incidence angle, polar emission angle, and scattering angle) are measured by means of energy-selective mass spectrometry. The presence of anisotropic effects due to direct sputtering and scattering is discussed and correlated with process parameters. The experimental results are compared to calculations based on a simple elastic binary collision model and to simulations using the Monte-Carlo code SDTRIMSP . The influence of the contribution of implanted primary ions on energy distributions of sputtered and scattered particles is studied in simulations. It is found that a 10% variation of the target composition leads to detectable but small differences in the energy distributions of scattered ions. Comparison with previously reported data for other ion/target configurations confirms the presence of similar trends and anisotropic effects: The number of high-energy sputtered ions increases with increasing energy of incident ions and decreasing scattering angle. The effect of the ion/target mass ratio is additionally investigated. Small differences are observed with the change of the primary ion species: The closer the mass ratio to unity, the higher the average energy of sputtered ions. Finally, the presence of peaks, assigned to different mechanisms of direct scattering, strongly depends on the ion/target mass ratio.

42 ENGINEERING↗
DOE OSTI2014

Optimizing cone beam CT scatter estimation in egs-cbct for a clinical and virtual chest phantom

Purpose: Cone beam computed tomography (CBCT) image quality suffers from contamination from scattered photons in the projection images. Monte Carlo simulations are a powerful tool to investigate the properties of scattered photons.egs-cbct, a recent EGSnrc user code, provides the ability of performing fast scatter calculations in CBCT projection images. This paper investigates how optimization of user inputs can provide the most efficient scatter calculations. Methods: Two simulation geometries with two different x-ray sources were simulated, while the user input parameters for the efficiency improving techniques (EITs) implemented inegs-cbct were varied. Simulation efficiencies were compared to analog simulations performed without using any EITs. Resulting scatter distributions were confirmed unbiased against the analog simulations. Results: The optimal EIT parameter selection depends on the simulation geometry and x-ray source. Forced detection improved the scatter calculation efficiency by 80%. Delta transport improved calculation efficiency by a further 34%, while particle splitting combined with Russian roulette improved the efficiency by a factor of 45 or more. Combining these variance reduction techniques with a built-in denoising algorithm, efficiency improvements of 4 orders of magnitude were achieved. Conclusions: Using the built-in EITs inegs-cbct can improve scatter calculation efficiencies by more than 4 orders of magnitude. To achieve this, the user must optimize the input parameters to the specific simulation geometry. Realizing the full potential of the denoising algorithm requires keeping the statistical uncertainty below a threshold value above which the efficiency drops exponentially.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

SU-C-12A-01: Primary Vs. Scatter Contribution to Body CTDI: Experiment Results

Purpose: To quantify experimentally scatter contribution to CTDI in center and peripheral holes of the body (32-cm) phantom. Methods: All experiments were performed in Service Mode of 750CT-Discovery with both tube and table were in stationary position, and with large filter and 40- mm collimation. First, transmission through acrylic was measured using acrylic rods of various lengths (1-cm to 33-cm), at 80, 120, and 140 kVp. These data were utilized to obtain dose from primary beam at different depths of acrylic. Thus, scatter-to-primary ratio (SPR) was determined for center-hole by measuring exposure with a pencil chamber. For peripheral hole SPR, dose was measured at eight different tube angles from 0° to 180°. Change in primary dose with tube angle due to both shape of bowtie filter and distance from tube was measured in air; hence, dose from primary from each of the 8 phantom measurements was determined and SPR was calculated by integrating the fitted models for primary and scatter distributions as a function of distance from tube. Also, scatter contribution from different segments of phantom to center-hole dose was measured using a custom-built acrylic phantom, which had similar SPR at the center-hole to that of standard body phantom. Results: After correcting for stray radiation (off-focus, scatter from collimators, etc.) for primary measurements, preliminary results of SPRs in center-hole dose of the body phantom for 80, 120, and 140 kVp were 6.8, 6.2, and 6.0, respectively, and for peripheral hole were 1.45, 1.44, and 1.39. Forward-scatter and backscatter contributions to center dose, at any point during tube rotation, were respectively, 62% and 38% with 80 kVp, and 60% and 40% with 120 and 140 kVp. Conclusion: SPR in both center and peripheral holes of body CTDI phantom was determined experimentally. Also, distribution of contributing scatter to center hole was estimated.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

SU-E-I-76: Matching Primary and Scattered X-Ray Spectra for Use in Calculating the Diagnostic Radiation Index of Protection

Purpose: Lightweight lead-free or lead-composite protective garments exploit k-edge interactions to attenuate scattered X-rays. Manufacturers specify the protective value of garments in terms of lead equivalence at a single kVp. This is inadequate, as the protection provided by such garments varies with radiation quality in different use conditions. We present a method for matching scattered X-ray spectra to primary X-ray spectra. The resulting primary spectra can be used to measure penetration through protective garments, and such measurements can be weighted and summed to determine a Diagnostic Radiation Index for Protection (DRIP). Methods: Scattered X-ray spectra from fluoroscopic procedures were modeled using Monte Carlo techniques in MCNP-X 2.7. Data on imaging geometry, operator position, patient size, and primary beam spectra were gathered from clinical fluoroscopy procedures. These data were used to generate scattered X-ray spectra resulting from procedural conditions. Technical factors, including kV and added filtration, that yielded primary X-ray spectra that optimally matched the generated scattered X-ray spectra were identified through numerical optimization using a sequential quadratic programming (SQP) algorithm. Results: The primary spectra generated with shape functions matched the relative flux in each bin of the scattered spectra within 5%, and half and quarter-value layers matched within 0.1%. The DRIP for protective garments can be determined by measuring the penetration through protective garments using the matched primary spectra, then calculating a weighted average according to the expected clinical use of the garment. The matched primary spectra are specified in terms of first and second half-value layers in aluminum and acrylic. Conclusion: Lead equivalence is inadequate for completely specifying the protective value of garments. Measuring penetration through a garment using full scatter conditions is very difficult. The primary spectra determined in this work allow for practical primary penetration measurements to be made with equipment readily available to clinical medical physicists.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2016

SU-F-J-198: A Cross-Platform Adaptation of An a Priori Scatter Correction Algorithm for Cone-Beam Projections to Enable Image- and Dose-Guided Proton Therapy

Purpose: Cone-beam CT (CBCT) imaging may enable image- and dose-guided proton therapy, but is challenged by image artefacts. The aim of this study was to demonstrate the general applicability of a previously developed a priori scatter correction algorithm to allow CBCT-based proton dose calculations. Methods: The a priori scatter correction algorithm used a plan CT (pCT) and raw cone-beam projections acquired with the Varian On-Board Imager. The projections were initially corrected for bow-tie filtering and beam hardening and subsequently reconstructed using the Feldkamp-Davis-Kress algorithm (rawCBCT). The rawCBCTs were intensity normalised before a rigid and deformable registration were applied on the pCTs to the rawCBCTs. The resulting images were forward projected onto the same angles as the raw CB projections. The two projections were subtracted from each other, Gaussian and median filtered, and then subtracted from the raw projections and finally reconstructed to the scatter-corrected CBCTs. For evaluation, water equivalent path length (WEPL) maps (from anterior to posterior) were calculated on different reconstructions of three data sets (CB projections and pCT) of three parts of an Alderson phantom. Finally, single beam spot scanning proton plans (0–360 deg gantry angle in steps of 5 deg; using PyTRiP) treating a 5 cm central spherical target in the pCT were re-calculated on scatter-corrected CBCTs with identical targets. Results: The scatter-corrected CBCTs resulted in sub-mm mean WEPL differences relative to the rigid registration of the pCT for all three data sets. These differences were considerably smaller than what was achieved with the regular Varian CBCT reconstruction algorithm (1–9 mm mean WEPL differences). Target coverage in the re-calculated plans was generally improved using the scatter-corrected CBCTs compared to the Varian CBCT reconstruction. Conclusion: We have demonstrated the general applicability of a priori CBCT scatter correction, potentially opening for CBCT-based image/dose-guided proton therapy, including adaptive strategies. Research agreement with Varian Medical Systems, not connected to the present project.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

STELLAR MASS–GAS-PHASE METALLICITY RELATION AT 0.5 ≤ z ≤ 0.7: A POWER LAW WITH INCREASING SCATTER TOWARD THE LOW-MASS REGIME

We present the stellar mass (M{sub ∗})–gas-phase metallicity relation (MZR) and its scatter at intermediate redshifts (0.5⩽z⩽0.7) for 1381 field galaxies collected from deep spectroscopic surveys. The star formation rate (SFR) and color at a given M{sub ∗} of this magnitude-limited (R≲24 AB) sample are representative of normal star-forming galaxies. For masses below 10{sup 9} M{sub ⊙}, our sample of 237 galaxies is ∼10 times larger than those in previous studies beyond the local universe. This huge gain in sample size enables superior constraints on the MZR and its scatter in the low-mass regime. We find a power-law MZR at 10{sup 8} M{sub ⊙} < M{sub ∗} < 10{sup 11} M{sub ⊙}: 12+log(O/H)=(5.83±0.19) +(0.30±0.02)log(M{sub ∗}/M{sub ⊙}). At 10{sup 9} M{sub ⊙} < M{sub ∗} < 10{sup 10.5} M{sub ⊙}, our MZR shows agreement with others measured at similar redshifts in the literature. Our power-law slope is, however, shallower than the extrapolation of the MZRs of others to masses below 10{sup 9} M{sub ⊙}. The SFR dependence of the MZR in our sample is weaker than that found for local galaxies (known as the fundamental metallicity relation). Compared to a variety of theoretical models, the slope of our MZR for low-mass galaxies agrees well with predictions incorporating supernova energy-driven winds. Being robust against currently uncertain metallicity calibrations, the scatter of the MZR serves as a powerful diagnostic of the stochastic history of gas accretion, gas recycling, and star formation of low-mass galaxies. Our major result is that the scatter of our MZR increases as M{sub ∗} decreases. Our result implies that either the scatter of the baryonic accretion rate (σ{sub M-dot }) or the scatter of the M{sub ∗}–M{sub halo} relation (σ{sub SHMR}) increases as M{sub ∗} decreases. Moreover, our measure of scatter at z=0.7 appears consistent with that found for local galaxies. This lack of redshift evolution constrains models of galaxy evolution to have both σ{sub M-dot }and σ{sub SHMR} remain unchanged from z=0.7 to z = 0.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1972

X-ray scattering study

A soft X-ray glancing incidence telescope mirror and a group of twelve optical flat samples were used to study the scattering of X-rays. The mirror was made of Kanigen coated beryllium and the images produced were severely limited by scattering of X-rays. The best resolution attained was about fifteen arc seconds. The telescope efficiency was found to be 0.0006. The X-ray beam reflected from the twelve optical flat samples was analyzed by means of a long vacuum system of special design for these tests. The scattering then decreased with increasing angle of incidence until a critical angle was passed. At larger angles the scattering increased again. The samples all scattered more at 44 A than at 8 A. Metal samples were found to have about the same scattering at 44 A but greater scattering at 8 A than glass samples.

Wriston, R. S.↗
NASA NTRS1972

One-phonon transitions observed in the scattering of He atoms from a LiF/001/ surface.

For the scattering of a nearly monoenergetic beam of thermal-energy He atoms from a cleaved (001)LiF crystal surface, speed distributions of the reflected atoms are measured at suitably spaced scattering angles within the plane of incidence. From the measurements, elastic and one-phonon inelastic scattering processes are identified. Elastically scattered atoms distribute themselves in a set of sharp diffraction peaks. One-phonon inelastically scattered atoms are dispersed about each diffraction peak. The most probable velocities of the inelastically scattered atoms exhibit a characteristic sawtooth variation with scattering angle which, to first approximation, corresponds to conservation of the component of atom momentum tangent to the surface.-

Fisher, S. S.↗
NASA NTRS1972

Electromagnetic inverse scattering

A three-dimensional electromagnetic inverse scattering identity, based on the physical optics approximation, is developed for the monostatic scattered far field cross section of perfect conductors. Uniqueness of this inverse identity is proven. This identity requires complete scattering information for all frequencies and aspect angles. A nonsingular integral equation is developed for the arbitrary case of incomplete frequence and/or aspect angle scattering information. A general closed-form solution to this integral equation is developed, which yields the shape of the scatterer from such incomplete information. A specific practical radar solution is presented. The resolution of this solution is developed, yielding short-pulse target resolution radar system parameter equations. The special cases of two- and one-dimensional inverse scattering and the special case of a priori knowledge of scatterer symmetry are treated in some detail. The merits of this solution over the conventional radar imaging technique are discussed.

Bojarski, N. N.↗