Performance of the Dot Production Function in Radiative Transfer Code SORD
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successive orders of scattering↗
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Making sense of vacancy correlations with single-crystal diffuse scattering data
Local ordering of atoms within a crystalline structure is increasingly recognized as essential to understanding the properties of a variety of interesting materials. This is shown by the success of pair distribution function (PDF) analysis of scattering data from powder samples to investigate departures from perfectly crystalline order (Billinge & Kanatzidis, 2004; Egami & Billinge, 2012). Diffuse scattering from single crystals can also be a powerful probe of local order, potentially providing key information that would be difficult to obtain from PDF methods; however, difficulties in both measurement and interpretation of data have too often restricted their use by a larger community. In this issue of IUCrJ, Rothet al.(2020) demonstrate how simple concepts can be applied to better understand single-crystal diffuse scattering from half-Heusler systems.
36 MATERIALS SCIENCE↗
Tailoring composition and deformation modes at the microstructural level for next generation low-cost high-strength austenitic stainless steels
The objective of this project is to enable deliberate development of cost-effective, hydrogen resistant alloys by establishing detailed relationships specific to the effects of alloy composition, short-range order (SRO), and microsegregation in the presence of hydrogen on the transition between homogeneous deformation and localized plasticity in shear bands. In collaboration with the International Institute for Carbon-Neutral Energy Research, I2CNER, at Kyushu University in Japan, we conceptualized, designed, and manufactured four austenitic alloys that maintain corrosion resistance and ensure lower cost relative to baseline commercial alloys. The mechanical properties and deformation modes of the novel alloys (KU alloys) were assessed in the presence of hydrogen (H). Correlations between composition and performance revealed that two of the KU alloys are suitable replacements for 316 steel, while another is a viable replacement for 304 steel at room temperature. We found that, in the presence of other austenite stabilizing elements namely Mn and N, replacing Ni with Cu does not lead to martensite formation as has been previously reported.1–3 Furthermore, we found that the addition of Cu leads to an earlier onset of multiple slip resulting in an relative earlier onset of a higher work hardening rate (WHR). Greater understanding of the relationships between alloy composition and SRO required the development of a novel advanced electron diffraction methodology to characterize SRO in complex FCC alloys. This innovative approach, which combines fluctuation and correlation analyses of diffuse-scattering signals, successfully differentiated between SRO and long-range ordering (LRO). Further investigations into annealed austenitic stainless steels could provide insights into manipulating SRO and its effects on material properties. Atomistic simulations provided understanding of SRO behavior that was difficult to capture experimentally. This project created the first spin cluster expansion model that is able to capture and describe SRO effects in Fe-Ni-Cr FCC alloys, accounting for the non-negligible effects of magnetism. An automated computational workflow was established to provide reliable predictions of SRO in Fe-Ni-Cr austenitic alloys, both with and without the presence of H atoms. Analysis of the propensity for SRO in Fe-Ni-Cr alloys revealed that H tends to cluster with specific, well-defined SRO domains. The computational framework is general purpose and can be extended to realistic stainless steels across diverse composition ranges. With confidence that SRO is possible in austenitic stainless steels, we developed a discrete dislocation finite element code to understand the interaction of dislocations with SRO in the presence of H. By incorporating H effects on the dislocation emission and SRO stress field we show that the critical stress for the dislocation pileup to breakthrough the SRO domain decreases in the presence of H, which directly contributes localized deformation at the macroscale. Through the simulation of a uniaxial tension test, we demonstrated that H-induced weakening of SRO stress field and H-enhanced dislocation emission can lead to the onset of shear localization at lower macroscopic strains. As a whole, this project identified three novel alloys that show improvements in performance and cost efficiency for H-facing applications by studying correlations between alloy chemistry and deformation behavior. We also made significant advancements to experimental and computational methodologies necessary to study the chemistry and distribution of SRO across a range of alloys, which in turn allowed us to demonstrate how deformation mechanisms change due to the contributions of SRO in austenitic alloys in the presence of H. The combined advancements in fundamental understanding with novel alloy development in this project has increased the viability of next generation H-technologies for the broader public through accessible low-cost alloys and accelerated development towards future H-infrastructure.
08 HYDROGEN↗
Final-state interactions and spin structure in E 1 breakup of Li 11 in halo effective field theory
In this work, we calculate the E1 breakup of the 2n halo nucleus 11 Li in halo effective field theory (Halo EFT) at leading order. In Halo EFT, 11 Li is treated as a three-body system of a 9 Li core and two neutrons. We present a detailed investigation of final-state interactions (FSIs) in the neutron-neutron (nn) and neutron-core (nc) channels. We employ Møller operators to formulate an expansion scheme that satisfies the non-energy-weighted cluster sum rule and successively includes higher-order terms in the multiple-scattering series for the FSI. Computing the E1 strength up to third order in this scheme, we observe apparent convergence and good agreement with experiment. The neutron-neutron FSI is by far the most important contribution and largely determines the maximum value of the E1 distribution. However, inclusion of nc FSI does shift the peak position to slightly lower energies. Moreover, we investigate the sensitivity of the E1 response to the spin structure of the neutron- 9 Li interaction. We contrast results for an interaction that is the same in the spin-1 and spin-2 channels with one that is only operative in the spin-2 channel, and find that good agreement with experimental data is only obtained if the interaction is present in both spin channels. The latter case is shown to be equivalent to a calculation in which the spin of 9 Li is neglected.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Indexed improvements for real-time trotter evolution of a (1 + 1) field theory using NISQ quantum computers
Today's quantum computers offer the possibility of performing real-time calculations for quantum field theory scattering processes motivated by high energy physics. In order to follow the successful roadmap which has been established for the calculation of static properties at Euclidean time, it is crucial to develop new algorithmic methods to deal with the limitations of current noisy intermediate-scale quantum (NISQ) devices and to establish quantitative measures of the progress made with different devices. In this paper, we report recent progress in these directions. We show that nonlinear aspects of the trotter errors allow us to take much larger step then suggested by low-order analysis. This is crucial to reach physically relevant time scales with today's NISQ technology. We propose to use an index averaging absolute values of the difference between the accurately calculated trotter evolution of site occupations and their actual measurements on NISQ machines (G index) as a measure to compare results that have been obtained from different hardware platforms. Using the transverse Ising model in one spatial dimension with four sites we apply this metric across several hardware platforms. We study the results including readout mitigation and Richardson extrapolations and show that the mitigated measurements are very effective based on the analysis of the trotter step size modifications. Furthermore, we discuss how this advance in the trotter step size procedures can improve quantum computing physics scattering results and how this technical advance can be applied to other machines and noise mitigation methods.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Electromagnetic Scattered Field Evaluation and Data Compression Using Imaging Techniques
This is the final report on Project #727625 between The Ohio State University and NASA, Lewis Research Center, Cleveland, Ohio. Under this project, a data compression technique for scattered field data of electrically large targets is developed. The technique was applied to the scattered fields of two targets of interest. The backscattered fields of the scale models of these targets were measured in a ra compact range. For one of the targets, the backscattered fields were also calculated using XPATCH computer code. Using the technique all scattered field data sets were compressed successfully. A compression ratio of the order 40 was achieved. In this report, the technique is described briefly and some sample results are included.
Gupta, I. J.↗
Sub Coulomb barrier d+ 208 Pb scattering in the time-dependent basis function approach
We employ the non-perturbative time-dependent basis function (tBF) approach to study the scattering of the deuteron on 208 Pb below the Coulomb barrier. We obtain the bound and discretized scattering states of the projectile, which form the basis representation of the tBF approach, by diagonalizing a realistic Hamiltonian in a large harmonic oscillator basis. We find that the higher-order inelastic scattering effects are noticeable for sub barrier scatterings with the tBF method. We have successfully reproduced experimental sub Coulomb barrier elastic cross section ratios with the tBF approach by considering only the electric dipole (E1) component of the Coulomb interaction between the projectile and the target during scatterings. Here, we find that the correction of the polarization potential to the Rutherford trajectory is dominant in reproducing the data at very low bombarding energies, whereas the role of internal transitions of the deuteron projectile induced by the E1 interaction during the scattering becomes increasingly significant at higher bombarding energies.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Application of the Finite Element Method in Atomic and Molecular Physics
The finite element method (FEM) is a numerical algorithm for solving second order differential equations. It has been successfully used to solve many problems in atomic and molecular physics, including bound state and scattering calculations. To illustrate the diversity of the method, we present here details of two applications. First, we calculate the non-adiabatic dipole polarizability of Hi by directly solving the first and second order equations of perturbation theory with FEM. In the second application, we calculate the scattering amplitude for e-H scattering (without partial wave analysis) by reducing the Schrodinger equation to set of integro-differential equations, which are then solved with FEM.
Shertzer, Janine↗
Magnetic and quadrupole coupling emerging in NdB 4 with geometrically frustrated orthogonal antiferromagnetic dimer
Unusual successive order in NdB 4 with the frustrated Shastry-Sutherland lattice was investigated by means of inelastic neutron scattering. Here, we found that the pseudoquartet with |±5/2⟩ and |±7/2⟩ in the paramagnetic state splits into four levels in the magnetically ordered states. The observed spectra are in good agreement with the 𝑓-electron states obtained from the on-site Hamiltonian with the magnetic interaction ⟨𝐽 𝑥 ⟩ 𝐽 𝑥 , the coupling of 𝐽 𝑥 with quadrupole 𝑂 𝑧𝑥 , and the crystalline electric field potential. The 𝑓-electron states reproduce the temperature dependences of the in-plane moment 𝑚 ⊥ = ⟨𝐽 𝑥 ⟩, which is the primary order parameter, and a weakly induced 𝑚 𝑐 = ⟨𝐽 𝑧 ⟩ as the secondary order parameter. The magnetic-quadrupole coupling emerges and plays an essential role under the geometrical frustration, where the Heisenberg interactions are canceled out.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Simulation and Development of the Radial Time Projection Chamber For the Bonus12 Experiment in CLAS12
Knowledge of the structure of nucleons (i.e. protons and neutrons) is a central topic of interest to nuclear/particle physicists. Much more is known about the structure of the proton than the neutron due to the lack of high-density free neutron targets. The Barely Off-shell Nucleon Structure experiment (BONuS12) at Jefferson Lab (JLab) is a second generation experiment upgraded/optimized to advance our knowledge of the neutron's structure using the deep-inelastic scattering of electrons off deuterium. Typically, since deuterium is a nuclear target, corrections for off-shell and nuclear binding effects must be taken into account in order to extract results on the neutron. These corrections are model-dependent and therefore have limited our success in extracting neutron information using deuterium targets. In the BONuS12 experiment, 10.6 GeV electrons are scattered off of a deuterium target. By detecting the low momentum spectator proton at backward angles, the uncertainty due to final state interactions is minimized. The goal of the experiment is to measure the ratio of the neutron to proton structure functions ($F^n_2/F^p_2$) as the Bjroken scaling variable x approaches 1. The newly designed Radial Time Projection Chamber (RTPC) for BONuS12 detects the spectator proton in coincidence with the scattered electron, which is detected in the CEBAF Large Acceptance Spectrometer (CLAS12). This work presents the simulation and development of the new BONuS12 RTPC. The design, construction, and testing of the Drift-gas Monitoring Sysytem (DMS) for the BONuS12 experiment is also described. The results of the DMS operation as well as the first preliminary data from the BONuS12 experimental run are given. Because the BONuS12 data analysis depends on CLAS12 working effectively, an effort to verify the CLAS12 operation with the extraction of the inclusive deep inelastic cross section from the first experiment in CLAS12 (Run Group A) will be presented.
Dzbenski, Nathan↗
Development of an advanced ultrasonic phased array for the characterization of thick, reinforced concrete components (Final Scientific/Technical Report)
There are no nondestructive evaluation (NDE) tools capable of characterizing microscale damage throughout the thickness of concrete components, due to the multiphase, heterogeneous and multiscale nature of concrete. Ultrasound is only scattered by features at the same length scale, or smaller, than the wavelength of a wave’s dominant frequency. Successful imaging of microscale damage using ultrasound requires that the ultrasonic wavelength be on the order of a few millimeters (or smaller), yet the heterogeneous microstructure of concrete, with its fine and coarse aggregates, is on this same (and higher) micrometer/millimeter length scale, causing excessive ultrasonic wave scattering even in “good” concrete. The proposed solution applies non-collinear wave mixing to spatially image microscale damage, while still maintaining penetration through thick concrete components. This microscale imaging is possible by combining nonlinear wave mixing, with advanced phased array hardware and software to develop a breakthrough tool that will bring revolutionary changes in NDE of concrete infrastructure in terms of image resolution and depth of penetration. This work uses non-collinear wave mixing which exploits the physics that material nonlinearities such as microscale damage, cause interactions between two intersecting ultrasonic waves due to cross-mixing, which can lead to the generation of a third wave with a frequency and wave number of the sum or difference of the incident waves. The concrete material volume at this mixing point is characterized/imaged. This project delivered a single-sided nonlinear ultrasonic phased array imaging device, that can image microscale damage (microcracks of 100 micrometers) through a 0.5 m thick concrete component and assessed the commercial feasibility of such arrays for improved crack detection.
42 ENGINEERING↗
Femtosecond x-ray photon correlation spectroscopy enables direct observations of atomic-scale relaxations of glass forming liquids
Glass-forming liquids exhibit structural relaxation behaviors, reflecting underlying atomic rearrangements on a wide range of timescales and playing a crucial role in determining material properties. However, the relaxation processes on the atomic scale are not well-understood due to the experimental difficulties in directly characterizing the evolving correlations of atomic-scale order in disordered systems. Here, in this study, we harness the coherence and ultrashort pulse characteristics of an x-ray free electron laser to directly probe atomic-scale ultrafast relaxation dynamics in the model system Ge 15 Te 85 . We demonstrate an analysis strategy for determining the intermediate scattering function by extracting the contrast decay of summed scattering patterns from two rapidly successive, nearly identical femtosecond x-ray pulses generated by a split-delay system. The result indicates a full decorrelation of atomic-scale order on the sub-picosecond timescale, supporting the argument for a high-fluidity fragile state of liquid Ge 15 Te 85 above its dynamic crossover temperature. The demonstrated strategy opens an avenue for experimental studies of relaxation dynamics in liquids, glasses, and other highly disordered systems.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Scattering of Low Energy Electrons and Positrons from Hydrogenic Systems and Applications
While the electron scatters from the target, the target no longer stays in its original form. One of the first methods to take into account the distortion of the target at low incident energies is the method of polarized orbitals. In this method the wave function for the process is written using the first-order perturbation theory and the equation for the scattering function is derived from the Schradinger equation. This method has been very successful in calculating the phase shifts and therefore the cross sections at various energies. The total wave function can be used to calculate photoionization cross sections. The disadvantage of this approach is that the method is not variational and therefore does not provide bounds on the phase shifts. These difficulties can be overcome by using the Feshbach projection operator formalism. This approach has been employed for the scattering of electrons and positrons from targets. Results of various calculations will be discussed.
Bhatia, Anand K.↗
A Study of Planetary System Formation and Evolution Using a Dual Channel Adaptive Optics Imaging Polarimeter
The award I received from the Graduate Student Research Program in 2001, and the renewal award in 2002, supported the gathering and processing of my thesis data, and the presentation of my scientific results at astronomy conferences. Ultimately, this led to a successful defense of my PhD thesis. In the thesis work, I built, calibrated, and observed with the first dual imaging polarimeter ever used in series with a high order adaptive optics system and on an 8 meter class telescope. The instrument was arguably the most sensitive instrument for the high-contrast detection of the scattered light from circumstellar disks. The success of the instrument has provided the impetus for the construction of several similar simultaneous adaptive optics imaging polarimeters. In the course of the observations, a number of circumstellar disks were resolved for the first time in their scattered light, such as the disk around the classical T-tauri stars, LkCa 15 and LkHa 262. A sample of 24 young, nearby, solar-analog stars were observed with the instrument in search of the scattered light signature from debris disks around these stars. Although none of the stars revealed any obvious scattered light signatures, a meaningful limit was placed on the dust population around these stars. Also, a brown dwarf binary system was found to be a companion to one of the solar-analog stars observed, HD130948. A careful monitoring of the orbit of the binary brown dwarf will result in a dynamical mass determination of the objects, providing a valuable calibration of the physical models explaining brown dwarf evolution.
Potter, Daniel E.↗
Raman scattering from one and two magnons in magnetoelectric LiNiPO 4
Polarized Raman scattering in magnetoelectric LiNiPO 4 shows a sharp resonant peak at 37 cm -1 in the magnetically ordered phase, originating from a one-magnon excitation of Ni 2+ S = 1 localized moments at the zone center. Also, a broad component with maximum intensity at ~ 65 cm -1 is observed and successfully modeled in terms of light scattering from two-magnon excitations within the framework of the Fleury-Loudon theory using five relevant exchange parameters, providing an independent experimental confirmation of their values previously obtained with inelastic neutron scattering data in this material. An additional peak at 58 cm -1 , already reported in previous works, shows no detectable Zeeman splitting for magnetic fields up to 6 T along the crystallographic a and c directions, excluding one-magnon scattering as a possible assignment for this peak. The possible nature of this excitation is discussed.
36 MATERIALS SCIENCE↗
Aggregates and Superaggregates of Soot with Four Distinct Fractal Morphologies
Soot formed in laminar diffusion flames of heavily sooting fuels evolves through four distinct growth stages which give rise to four distinct aggregate fractal morphologies. These results were inferred from large and small angle static light scattering from the flames, microphotography of the flames, and analysis of soot sampled from the flames. The growth stages occur approximately over four successive orders of magnitude in aggregate size. Comparison to computer simulations suggests that these four growth stages involve either diffusion limited cluster aggregation or percolation in either three or two dimensions.
Sorensen, C. M.↗
Laser Light Scattering with Multiple Scattering Suppression Used to Measure Particle Sizes
Laser light scattering is the technique of choice for noninvasively sizing particles in a fluid. The members of the Advanced Technology Development (ATD) project in laser light scattering at the NASA Lewis Research Center have invented, tested, and recently enhanced a simple and elegant way to extend the concentration range of this standard laboratory particle-sizing technique by several orders of magnitude. With this technique, particles from 3 nm to 3 mm can be measured in a solution. Recently, laser light scattering evolved to successfully size particles in both clear solutions and concentrated milky-white solutions. The enhanced technique uses the property of light that causes it to form tall interference patterns at right angles to the scattering plane (perpendicular to the laser beam) when it is scattered from a narrow laser beam. Such multiple-scattered light forms a broad fuzzy halo around the focused beam, which, in turn, forms short interference patterns. By placing two fiber optics on top of each other and perpendicular to the laser beam (see the drawing), and then cross-correlating the signals they produce, only the tall interference patterns formed by singly scattered light are detected. To restate this, unless the two fiber optics see the same interference pattern, the scattered light is not incorporated into the signal. With this technique, only singly scattered light is seen (multiple-scattered light is rejected) because only singly scattered light has an interference pattern tall enough to span both of the fiber-optic pickups. This technique is simple to use, easy to align, and works at any angle. Placing a vertical slit in front of the signal collection fibers enhanced this approach. The slit serves as an optical mask, and it significantly shortens the time needed to collect good data by selectively masking out much of the unwanted light before cross-correlation is applied.
Meyer, William V.↗
Perturbation theory and thermal transport in mass-disordered alloys: Insights from Green's function methods
Lowest-order quantum perturbation theory (Fermi's golden rule) for phonon-disorder scattering has been used to predict thermal conductivities in several semiconducting alloys with surprising success given its underlying hypothesis of weak and dilute disorder. In this paper, we explain how this is possible by focusing on the case of maximally mass-disordered Mg 2 Si 1-x Sn x . In this work, we use a Chebyshev polynomials Green's function method, which allows a full treatment of disorder on very large systems (tens of millions of atoms) to probe individual phonon linewidths and frequency-resolved thermal transport. We demonstrate that the success of perturbation theory originates from the specific form of mass disorder terms in the phonon Green's function and from the interplay between anharmonic and disorder scattering.
36 MATERIALS SCIENCE↗