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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Generalized non-local surface susceptibility model and Fresnel coefficients for the characterization of periodic metafilms with bianisotropic scatterers

Highlights: •Formulas for E/M fields radiated by continuous surface polarization distributions. •Non-local effective surface susceptibility model for periodic metafilms. •Generalized reflection and transmission coefficients for an arbitrary metafilm. •Successful treatment of non-planar scatterer arrays and spatial dispersion effects. -- Abstract: A non-local surface susceptibility model for the consistent description of periodic metafilms formed by arbitrarily-shaped, electrically-small, bianisotropic scatterers is developed in this paper. The rigorous scheme is based on the point-dipole approximation technique and is valid for any polarization and propagation direction of an electromagnetic wave impinging upon the metafilm, unlike existing approaches whose applicability is practically confined to very specific cases of incidence. Next, the universal form of the resulting surface susceptibility matrix is employed for the derivation of the generalized Fresnel coefficients for such surfaces, which enable the comprehensive interpretation of several significant, yet relatively unexamined, physical interactions. Essentially, these coefficients include eight distinct terms, corresponding to the co-polarized and cross-polarized reflection and transmission coefficients for the two orthogonal eigenpolarizations of a linearly-polarized incident plane wave. The above formulas are, then, utilized for the prediction of the scattering properties of metafilms with different planar and non-planar resonators, which are characterized via the featured model and two previously reported local ones. Their comparison with numerical simulation outcomes substantiates the merits of the proposed method, reveals important aspects of the underlying physics, and highlights the differences between the various modeling procedures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Homoclinic tangles in the DIII-D divertor tokamak

A new approach was developed for the calculation of homoclinic tangles of the primary unperturbed separatrix in divertor tokamaks. This new approach is different than calculating tangles by following single trajectories in phase space [M. V. Berry, Topics in Nonlinear Dynamics (Ed. S. Jorna), Am. Inst. Phys. Conf. Proc. 46, 16-120 (1978)] or calculating the trajectories asymptotically in canonical time [R. K. W. Roeder, B. I. Rapoport, and T. E. Evans, Phys. Plasmas 10, 3796 (2003)]. The approach is to consider an equilibrium manifold as a whole and to calculate how the entire manifold evolves in phase space in time under the influence of perturbations. When the forward moving and the backward moving manifolds meet in a poloidal plane and intersect, they form tangles to preserve the topological invariance of the Hamiltonian system. This approach was applied to the DIII-D tokamak. The low mn, the high mn, the peeling-ballooning modes, and topological noise and field error perturbations were considered. The results of the peeling-ballooning modes were analyzed. It was found that the perturbations create very complicated structures in phase space [A. Punjabi and A. Boozer, Phys. Lett A 378, 2410-2416 (2014); A. Punjabi, Phys. Plasmas 21, 122516 (2014)]. The structure of tangles gives a possible cause for generation of radial electric fields in divertor tokamaks, and the possible consequent drifts, currents, shears, and curvature effects from the resulting complicated electric fields can possibly indicate a path to L to H mode transition [F. Wagner F et al, Phys. Rev. Lett. 49, 1408 (1982)] in divertor tokamaks. During the present period, four (4) refereed paper were published; six (6) contributed papers were presented at the EPS Conference on Plasma Physics and published in the EPS conference proceedings; six (6) contributed poster papers, co-authored with HU undergraduate students, were presented at APS/DPP Annual Meetings; three contributed papers were presented at HU School of Science Annual Research Symposia; four (4) invited talks were given; one talk, co-authored by Dr. Allen Boozer and the PI, was given by Dr. Boozer at the 20th International Stellarator-Heliotron Workshop 2015, in Greifswald, Germany; and four (4) graduate students and nine (9) undergraduate students were mentored and provided research experience in fusion science. For the renewal period, it is planned to work on four (4) new problems. These are: Homoclinic tangles of the separatrices of the DIII-D and the simple map, magnetic topology and homoclinic tangles of separatrices in divertor tokamaks, resonant stellarator divertors, and nonresonant stellarator divertors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Direct Laser Impulse (DLI) System Alignment: Requirements Engineering Project

The National Ignition Facility (NIF) is the world’s largest and most energetic laser, and it is comprised of 192 laser beams that must align onto one target for the purpose of learning about Internal Confinement Fusion (ICF) and High Energy Density (HED) physics. A new NIF capability under development is the Direct Laser Impulse (DLI). The DLI capability will provide a test environment where high pulsed laser energy is delivered to a three-dimensional target. Achieving this delivery to target relies on a precision alignment and positioning of the two redirected NIF beams, as shown in Figure 1. When aligned, the two combined beams—with a frequency converted from infrared (IR) to green laser light, at a fluence (energy per unit area) of roughly 20 joules per square centimeter—will be capable of delivering up to 30 kilojoules of direct, unfocused energy to a one cubic foot target. The 40-cm x 40-cm aligned impulse area at the DLI target interaction plane (TIP) is achieved by using a beam path comprised of pickoff and transport mirrors, frequency conversion crystals, optics serving as environmental barriers, and debris shields. A separate aligned diagnostic beam path is also required for impulse to TIP characterization. Final in-situ alignment is required for the two populated diverted NIF beam paths onto the DLI target as well as the diagnostic optical beam path. Existing NIF alignment subsystems do not offer references that meet DLI’s unique demand. The new DLI Red Box, which has been designed to allow for alignment, has been shown to require deviation from the intended configuration and operational use case to obtain adequate functionality. A systems engineering evaluation has identified a solution that meets the stakeholder requirements while optimizing key performance parameters. The solution, referred to in this document as the Red Box “+” Rotated, was determined to be an improved version of the current DLI Red Box. This system offers improved system repeatability and alignment stability while maintaining similar interfaces and decreasing the demand for engineer/operator interaction.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Al 2 O 3 /TiO 2 coated separators: Roll-to-roll processing and implications for improved battery safety and performance

Heat generation is one of the major concerns with lithium-ion batteries (LIB) while charging them at higher currents, which could inadvertently impact the rate performance and reduce the safety of the cell. Polymer separator is one of the least thermal conductive components of a LIB. In addition, commercial separators for LIB are made from polyolefin membranes that tend to shrink and curl at higher temperatures due to their lower melting temperature (~130 °C). Developing separators with improved thermal stability and higher electrolyte uptake is essential for enhancing the safety as well as the performance of the LIB. In this work, a thin layer of ceramic coatings (Al 2 O 3 and TiO 2 ) is applied on propylene (PP) membrane to improve the thermal stability and electrolyte affinity without compromising the rate performance. A slurry with 100% Al 2 O 3 coated on the polypropylene separator exhibited the best improvement in thermal stability ( shrinkage of 0.6% vs 6.0% for uncoated membrane) and excellent rate performance with 92% capacity retention at 2C. The Al 2 O 3 coated separator demonstrated excellent electrolyte wettability compared to the uncoated membrane. The cross-plane thermal conductivity of the ceramic coated separators is analyzed to understand their heat transfer behavior. The thermal conductivity of the separator is improved by ~3.2 times with the Al 2 O 3 coating.

25 ENERGY STORAGE↗
DOE OSTI2015

Collisionless Weibel shocks and electron acceleration in gamma-ray bursts

A study of collisionless external shocks in gamma-ray bursts is presented. The shock structure, electromagnetic field, and process of electron acceleration are assessed by performing a self-consistent 3D particle-in-cell simulation. In accordance with hydrodynamic shock systems, the shock consists of a reverse shock (RS) and forward shock separated by a contact discontinuity. The development and structure are controlled by the ion Weibel instability. The ion filaments are sources of strong transverse electromagnetic fields at both sides of the double shock structure over a length of 30–100 ion skin depths. Electrons are heated up to a maximum energy ϵ{sub ele}≈√(ϵ{sub b}), where ϵ is the energy normalized to the total incoming energy. Jet electrons are trapped in the RS transition region due to the presence of an ambipolar electric field and reflection by the strong transverse magnetic fields in the shocked region. In a process similar to shock surfing acceleration for ions, electrons experience drift motion and acceleration by ion filament transverse electric fields in the plane perpendicular to the shock propagation direction. Ultimately, accelerated jet electrons are convected back into the upstream.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Non-Hermitian quantum mechanics approach for extracting and emulating continuum physics based on bound-state-like calculations: Detailed description

Here, this work applies a reduced basis method to study the continuum physics of a finite quantum system—either few or many-body. Specifically, I develop reduced-order models, or emulators, for the underlying inhomogeneous Schrödinger equation and train the emulators against the equation's bound-state-like solutions at complex energies. The emulators rapidly and accurately interpolate and extrapolate the matrix elements of the Hamiltonian resolvent operator (Green's function) across a parameter space that includes both complex energy and other real-valued physical inputs in the Schrödinger equation. The spectra, discretized and compressed as the result of emulation, and the associated resolvent matrix elements (or amplitudes), have the defining characteristics of non-Hermitian quantum mechanics calculations, featuring complex eigenenergies with negative imaginary parts and branch cuts moved below the real axis in the complex energy plane. Therefore, one now has a method that extracts continuum physics from bound-state-like calculations and emulates those extractions in the input parameter space. Building on a prior Letter [Zhang, Phys. Rev. Lett. 135, 242501 (2025)], this article provides the full theoretical details, a comprehensive analysis of the method's performance, and a brief discussion of how it can be coupled with existing continuum approaches to perform emulations in their input parameter spaces.

ab initio calculations↗
DOE OSTI2019

Thin Film Morphological Characteristics of a Perfluorinated Anion Exchange Membrane

Anion exchange membranes (AEMs) are a promising technology for fuel cell applications. Most of the research done to date was focused on membrane development, electrode fabrication, or cell performance. Studies of the polymer catalyst interface are needed in order to advance the science of these devices and achieve further improvements. In this work we have studied these interfacial properties using grazing-incidence small-angle x-ray scattering (GISAXS). Thin films of a perfluorinated anion exchange polymer were spin cast onto bare, or silver or platinum coated flat silicon substrates. From the GISAXS data, we can conclude that the polymer chains align parallel to the plain silicon or silver coated substrate at higher thicknesses, >17 nm and, >13 nm respectively. However, on the coated platinum substrate the alignment is somewhere between parallel and perpendicular. The in-plane alignment of ionomer on the surface constrains the swelling of water channels which affects the transport of reactants and products.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2015

Cable Braid Electromagnetic Penetration Model

The model for penetration of a wire braid is rigorously formulated. Integral formulas are developed from energy principles and reciprocity for both self and transfer immittances in terms of potentials for the fields. The detailed boundary value problem for the wire braid is also setup in a very efficient manner; the braid wires act as sources for the potentials in the form of a sequence of line multipoles with unknown coefficients that are determined by means of conditions arising from the wire surface boundary conditions. Approximations are introduced to relate the local properties of the braid wires to a simplified infinite periodic planar geometry. This is used in a simplified application of reciprocity to be able to treat nonuniform coaxial geometries including eccentric interior coaxial arrangements and an exterior ground plane.

42 ENGINEERING↗
DOE OSTI2019

Experimental Studies of Anisotropy on Borehole Breakouts in Mancos Shale

Calculating the size and orientation of borehole breakouts is one of the key methods for determining the orientation and magnitudes of the in situ stresses in the subsurface. To better understand the effects of anisotropy on borehole breakouts, experiments were conducted on Mancos Shale, a finely laminated mudrock. A novel testing configuration was developed to conduct borehole breakout experiments in a standard triaxial vessel and load frame. Samples were prepared at three different orientations and deformed under 6.9 to 20.7 MPa confining pressure. The results show a variation of peak strength and breakout geometry depending on the lamination orientation. Samples deformed parallel to laminations failed at a higher maximum compressive stress than samples deformed perpendicular to laminations, which were stronger than inclined samples. These relationships are quantified by a cosine-based failure envelope. Observed breakout shapes in perpendicular samples are V-shaped and symmetric around the borehole, which advance as a series of fractures of increasing size into the sidewalls. In inclined samples, fractures form along weaker laminations planes and grow in an en echelon pattern towards the axial stress direction. In parallel samples, long fractures grow from the wellbore towards the axial stress direction. The observed geometries point to potential sources of error in calculating in situ stresses from borehole breakouts.

58 GEOSCIENCES↗
DOE OSTI2021

Interplay Between Crustal‐Scale Thrusting, High Metamorphic Heating Rates, and the Development of Inverted Thermal‐Metamorphic Gradients: Numerical Models and Examples From the Caledonides of Northern Scotland

Abstract Understanding the processes that produce high prograde metamorphic heating rates and the development of inverted metamorphic sequences in collisional thrust belts remains a fundamental challenge for tectonics and metamorphic petrology. New 2D finite element models of crustal‐scale thrusts with variable slip rates (10, 20, 35, 50 km Myr −1 ) are used to examine how thrust sheet emplacement contributes to these processes. In the models, average prograde heating rates of 31–118 °C Myr −1 are observed in the footwall, with maximum transient heating rates of ∼167 °C Myr −1 occurring at the highest slip rate. Also, thrust sheet emplacement produces an inverted thermal gradient in the model footwall. At slip rates of 10 km Myr −1 , heating magnitudes >200 °C are observed >7 km structurally beneath the thrust plane. At slip rates of 20–50 km Myr −1 , models produce thermal penetration depths of 4–5 km for similar heating magnitudes. Petrologically determined heating rates for thrust footwalls in the Scandian orogenic wedge of northern Scotland mostly yield rates consistent with model results (10–230 °C Myr −1 ). The model‐derived magnitude of inverted thermal gradients is also similar to those indicated in texturally determined deformation temperature transects across the Scandian orogenic wedge (100 °C–180 °C). Combined, these results indicate that high heating rates can be produced by fault slip at typical plate velocities. Additionally, this implies that crustal‐scale thrusts are likely to produce inverted metamorphic sequences in most systems, provided that P‐T conditions during slip allow for metamorphic or recrystallization processes that would preserve evidence for such features.

Thigpen, J. Ryan↗
DOE OSTI2021

Field validation of an actuated convergent-beam acoustic Doppler profiler for high resolution flow mapping

Abstract Energetic river and tidal flow environments feature complex hydrodynamic conditions. Conventional acoustic Doppler profiling instrumentation typically requires assumptions of flow homogeneity over the spatial scales of the divergent beam separation. This removes the ability to measure spatio-temporal variability within the flow. However, velocity variability within these spatial scales is often important in the design of structures and devices exposed to such flow, informing dynamic and peak hydrodynamic load predictions. The research presented outlines the development and testing of a flow measurement instrument consisting of multiple spatially-separated single beam acoustic Doppler profilers converging on a remote focal point, the location of which can be programmatically adjusted through actuation. This increases the spatial resolution at which remote field measurements can be made in energetic flow environments. Field testing of the instrument was conducted in a tidal channel at Sequim Bay Inlet, WA, USA. Results are compared with independent reference measurements made by a co-located, motion-corrected acoustic Doppler velocimeter. This comparison, across tidal velocities of 0.4–0.7 m s −1 , showed a mean velocity error of 0.5%–13.2% across nine sample locations within a 3.00 m × 2.25 m plane. To the authors’ knowledge, this is the first publication of flow velocity results from non-intrusive acoustic measurements at an off-axis, focal point location that features 3D positional control.

13 HYDRO ENERGY↗
DOE OSTI2018

Configurational forces in electronic structure calculations using Kohn-Sham density functional theory

Here we derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of a material point x. These configurational forces that result from the inner variations of the Kohn-Sham energy functional provide a unified framework to compute atomic forces as well as stress tensor for geometry optimization. Importantly, owing to the variational nature of the formulation, these configurational forces inherently account for the Pulay corrections. The formulation presented in this work treats both pseudopotential and all-electron calculations in a single framework, and employs a local variational real-space formulation of Kohn-Sham density functional theory (DFT) expressed in terms of the nonorthogonal wave functions that is amenable to reduced-order scaling techniques. We demonstrate the accuracy and performance of the proposed configurational force approach on benchmark all-electron and pseudopotential calculations conducted using higher-order finite-element discretization. To this end, we examine the rates of convergence of the finite-element discretization in the computed forces and stresses for various materials systems, and, further, verify the accuracy from finite differencing the energy. Wherever applicable, we also compare the forces and stresses with those obtained from Kohn-Sham DFT calculations employing plane-wave basis (pseudopotential calculations) and Gaussian basis (all-electron calculations). Finally, we verify the accuracy of the forces on large materials systems involving a metallic aluminum nanocluster containing 666 atoms and an alkane chain containing 902 atoms, where the Kohn-Sham electronic ground state is computed using a reduced-order scaling subspace projection technique

36 MATERIALS SCIENCE↗
DOE OSTI2015

Quantum Electronic Matter in Two Dimensions

Most often, the electrical properties of a material are described as either "conducting" or "insulating". Copper, everyone knows, is a good conductor. It is the foundation of the electrical infrastructure of the nation. Glass, on the other hand, is an excellent insulator. But do these two words describe all the possibilities? The answer is emphatically no, and the basic subject of the research funded by this grant is aimed at fleshing out a more complete description of the electrical properties of materials. Many people are aware that there are also special materials called superconductors. A superconductor (e.g. aluminum when cooled to very low temperatures) is like a regular conductor except that it conducts electricity with no energy loss at all. Ordinary metals get hot when current flows through them; witness the toaster in your kitchen. In a superconductor something very special is going on: The electrons in the metal don't behave individually as they do in an ordinary conductor. Instead they act collectively. It is this collective aspect that makes superconductors so interesting to physicists. So now we have metals, insulators and superconductors. Is there anything else? We now know the answer is yes. In this research we examine special conducting materials, ones in which the mobile electrons are confined to move on a plane surface (as opposed to motion in all three directions). Examples of such "2D" materials include electrons confined to the interface between two otherwise insulating materials (as in the so-called "semiconductor heterostructures" used here) and the single atomic layer of carbon atoms now known as "graphene". Materials like these are not just museum curiosities; each of the billions of transistors in every smart-phone has a 2D electron system in it. In the work supported by this grant, the focus is on both collective conducting states in semiconductor heterostructures and on the conducting properties of graphene and its few-layer cousins. In particular, the exotic collective (and deeply quantum mechanical) electronic phases which develop when a large magnetic field is applied have been a major focus of effort. Significant results have been obtained from both ordinary electrical measurements and from more sophisticated thermoelectric studies of such systems. Related studies of few-layer graphenes have elucidated the transition from the two- to three-dimensional electrical properties of carbon-based conductors. Investigations like these expand our understanding of electronic materials general. While there are certainly immediate fundamental scientific pay-offs, it is also true that research of this kind ultimately leads to technological breakthroughs in the long term. By way of example, superconductivity was undoubtedly regarded as a useless novelty when it was discovered in 1911. Who could have known then that it would become crucial to the medical revolution brought about by magnetic resonance imaging decades later?

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

FY23 Progress Report: SRNL Analysis of ICCWR LCM and WAMS data for Corrosion and Cracking

Algorithms for Machine Learning (ML) and data analysis for the 3013 Surveillance Program have been developed in an ongoing collaborative effort by the Savannah River National Laboratory (SRNL) and the University of South Carolina (USC). The objective of the algorithms is to automate the identification of corrosion and crack formation in the Inner Container Closure Weld Region (ICCWR) of the canister system used to store Pu-bearing material. Data for corrosion and cracking is collected from large binary files generated by a Laser Confocal Microscope (LCM), the Wide Area 3D Measurement System (WAMS), and in a recent proposal, by a Scanning Electron Microscope (SEM). The ML software uses the physical attributes in the data files (e.g., one or all of: height, color, and grayscale values as functions of position in a plane projection) to detect the presence of surface corrosion and cracking after being trained on similar data with the features to be detected labeled.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Augmented Lagrangian formulation of orbital-free density functional theory

We present an Augmented Lagrangian formulation and its real-space implementation for non-periodic Orbital-Free Density Functional Theory (OF-DFT) calculations. In particular, we rewrite the constrained minimization problem of OF-DFT as a sequence of minimization problems without any constraint, thereby making it amenable to powerful unconstrained optimization algorithms. Further, we develop a parallel implementation of this approach for the Thomas–Fermi–von Weizsacker (TFW) kinetic energy functional in the framework of higher-order finite-differences and the conjugate gradient method. With this implementation, we establish that the Augmented Lagrangian approach is highly competitive compared to the penalty and Lagrange multiplier methods. Additionally, we show that higher-order finite-differences represent a computationally efficient discretization for performing OF-DFT simulations. Overall, we demonstrate that the proposed formulation and implementation are both efficient and robust by studying selected examples, including systems consisting of thousands of atoms. We validate the accuracy of the computed energies and forces by comparing them with those obtained by existing plane-wave methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Femtosecond photoemission electron microscopy of surface plasmon polariton beam steering via nanohole arrays

Directional control over surface plasmon polariton (SPP) waves is a prerequisite for the development of miniaturized optical circuitry. Here, the efficacy of single and dual component SPP steering elements is explored through photoemission electron microscopy. Our imaging scheme relies on two-color photoemission and counter-propagating SPP generation, which collectively allow SPPs to be visualized in real space. Wave-vector difference mixing between two-dimensional arrays of nanoholes and photon momenta enables SPP steering with directionality governed by the array lattice constant. The magnitude of grating momentum required to achieve counter-propagation guarantees efficient steering over the full range of the negative half-space. In our dual component configuration, separate SPP generation and Bragg diffraction based steering optics are employed. We find that array Bragg planes principally influence the SPP angles through the array band structure, which allows us to visualize both positive and negative refractory waves.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Model-based PSF and MTF estimation and validation from skeletal clinical CT images

Purpose: A method was developed to correct for systematic errors in estimating the thickness of thin bones due to image blurring in CT images using bone interfaces to estimate the point-spread-function (PSF). This study validates the accuracy of the PSFs estimated using said method from various clinical CT images featuring cortical bones. Methods: Gaussian PSFs, characterized by a different extent in the z (scan) direction than in the x and y directions were obtained using our method from 11 clinical CT scans of a cadaveric craniofacial skeleton. These PSFs were estimated for multiple combinations of scanning parameters and reconstruction methods. The actual PSF for each scan setting was measured using the slanted-slit technique within the image slice plane and the longitudinal axis. The Gaussian PSF and the corresponding modulation transfer function (MTF) are compared against the actual PSF and MTF for validation. Results: The differences (errors) between the actual and estimated full-width half-max (FWHM) of the PSFs were 0.09 ± 0.05 and 0.14 ± 0.11 mm for the xy and z axes, respectively. The overall errors in the predicted frequencies measured at 75%, 50%, 25%, 10%, and 5% MTF levels were 0.06 ± 0.07 and 0.06 ± 0.04 cycles/mm for the xy and z axes, respectively. The accuracy of the estimates was dependent on whether they were reconstructed with a standard kernel (Toshiba's FC68, mean error of 0.06 ± 0.05 mm, MTF mean error 0.02 ± 0.02 cycles/mm) or a high resolution bone kernel (Toshiba's FC81, PSF FWHM error 0.12 ± 0.03 mm, MTF mean error 0.09 ± 0.08 cycles/mm). Conclusions: The method is accurate in 3D for an image reconstructed using a standard reconstruction kernel, which conforms to the Gaussian PSF assumption but less accurate when using a high resolution bone kernel. The method is a practical and self-contained means of estimating the PSF in clinical CT images featuring cortical bones, without the need phantoms or any prior knowledge about the scanner-specific parameters.

62 RADIOLOGY AND NUCLEAR MEDICINE↗