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DOE OSTI2018

Grating-based holographic diffraction methods for X-rays and neutrons: phase object approximation and dynamical theory

A method dubbed grating-based holography was recently used to determine the structure of colloidal fluids in the rectangular grooves of a diffraction grating from X-ray scattering measurements. Similar grating-based measurements have also been recently made with neutrons using a technique called spin-echo small-angle neutron scattering. The analysis of the X-ray diffraction data was done using an approximation that treats the X-ray phase change caused by the colloidal structure as a small perturbation to the overall phase pattern generated by the grating. In this paper, the adequacy of this weak phase approximation is explored for both X-ray and neutron grating holography. Additionally, it is found that there are several approximations hidden within the weak phase approximation that can lead to incorrect conclusions from experiments. In particular, the phase contrast for the empty grating is a critical parameter. Finally, while the approximation is found to be perfectly adequate for X-ray grating holography experiments performed to date, it cannot be applied to similar neutron experiments because the latter technique requires much deeper grating channels.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Relaxing Direct Ptychography Sampling Requirements via Parallax Imaging Insights

Direct ptychography enables the retrieval of information encoded in the phase of an electron wave passing through a thin sample by deconvolving the interference effects of a converged probe with known aberrations. Under the weak phase object approximation, this permits the optimal transfer of information using noniterative techniques. However, the achievable resolution of the technique is traditionally limited by the probe step size—setting stringent Nyquist sampling requirements. At the same time, parallax imaging has emerged as a dose-efficient phase technique which relaxes sampling requirements and enables scan-upsampling. Here, we formulate parallax imaging as a quadratic approximation to part of the direct ptychography kernel and use this insight to enable upsampling in direct ptychography. We validate our analytical results numerically using simulated and experimental reconstructions.

direct ptychography, parallax imaging, scan Nyquis↗

DOE OSTI2022

Dendrite-resolved, full-melt-pool phase-field simulations to reveal non-steady-state effects and to test an approximate model

In this report we study the epitaxial, columnar growth of (multiply oriented) dendrites/cells for a spot melt in a polycrystalline Al–Cu substrate using two-dimensional, phase-field, direct numerical simulations (DNS) at the full-melt-pool scale. Our main objective is to compare the expensive DNS model to a much cheaper but approximate “line” model in which a single-crystal phase-field simulation is confined to a narrow rectangular geometry. To perform this comparison, we develop algorithms that automatically extract quantities of interest (QoIs) from both DNS and line models. These QoIs allow us to quantitatively assess the assumptions in the line model and help us analyze its discrepancy with the DNS model. We consider four sets of heat source parameters, mimicking welding and additive manufacturing conditions, that create a combination shallow and deep melt pools. Our largest DNS simulation used 16K x 14K grid points in space. Our main findings can be summarized as follows. Under AM conditions, the QoIs of line models are in excellent agreement with the full DNS results for both shallow and deep melt pools. Under welding conditions, the primary spacing of the DNS model is smaller than the prediction of line model. We identify a geometric crowding effect that accounts for the discrepancies between the DNS and line models. We propose two potential mechanisms that determine the response of the microstructure to geometric crowding.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Semiclassical approach to dynamics of interacting fermions

Understanding the behaviour of interacting fermions is of fundamental interest in many fields ranging from condensed matter to high energy physics. Developing numerically efficient and accurate simulation methods is an indispensable part of this. Already in equilibrium, fermions are notoriously hard to handle due to the sign problem. Out of equilibrium, an important outstanding problem is the efficient numerical simulation of the dynamics of these systems. In this work we develop a new semiclassical phase-space approach (a.k.a. the truncated Wigner approximation) for simulating the dynamics of interacting fermions in arbitrary dimensions. As fermions are essentially non-classical objects, a phase-space is constructed out of all fermionic bilinears. Classical phase-space is thus comprised of highly non-local (hidden) variables representing these bilinears, and the cost of the method is that it scales quadratic rather than linear with system size. We demonstrate the strength of the method by comparing the results to the exact quantum dynamics of fermion expansion in the Hubbard model and quantum thermalization in the Sachdev–Ye–Kitaev (SYK) model for small systems, where the semiclassics nearly perfectly reproduces correct results. We furthermore analyse fermion expansion in a larger, intractable by exact methods, 2D Hubbard model, which is directly relevant to recent cold atom experiments. - Highlights: • We propose a semiclassical method to simulate dynamics of interacting fermions. • A phase-space is constructed out of all fermionic bilinears. • We study quantum thermalization in the Sachdev–Ye–Kitaev model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Quantum-enhanced phase imaging without coincidence counting

Quantitative phase imaging provides a way to image transparent objects, such as biological cells, and measure their thickness. We report on a phase-imaging method that achieves twice the phase shift and approximately 1.7 times the spatial resolution of an equivalent spatially and temporally coherent classical quantitative phase-imaging system by using quantum interference between successive spontaneous parametric downconversion events in a nonlinear crystal. Furthermore, our method is approximately 1000 times faster than imaging the parametric downconversion photons in coincidence, which requires measurement times on the order of tens of hours. Our method may be useful for imaging sensitive transparent objects that require low illumination intensities at near-infrared and longer illumination wavelengths, such as photosensitive biological samples.

47 OTHER INSTRUMENTATION↗

DOE OSTI2017

Additive Manufacturing of Wind Turbine Molds

The objective of this project was to explore the utility of Big Area Additive Manufacturing (BAAM) for low cost manufacturing of wind turbine molds. Engineers at Oak Ridge National Laboratory (ORNL) and TPI Composites (TPI) collaborated to design and manufacture a printed mold that can be used for resin infusion of wind turbine components. Specific focus was on required material properties (operating temperatures and pressures, coefficient of thermal expansion (CTE), thermal conductivity), surface finish (accuracy and coatings) and system integration (integrated vacuum ports, and heating element). The project began with a simple proof of principle components, targeting surface coatings and material properties for printing a small section (approximately 4’ x 4’ x 2’) of a mold. Next, the second phase scaled up and integrated with the objective of capturing all of the necessary components (integrated heating to accelerate cure time, and vacuum, sealing) for resin infusion on a mold of significant size (8’ x 20’ x 6’).

17 WIND ENERGY↗

DOE OSTI2022

Dispersive interactions between standard and Dirac materials and the role of dimensionality

The van der Waals (vdW) interaction plays a prominent role between neutral objects at separations where short ranged chemical forces are negligible. This type of dispersive coupling is determined by the interplay between geometry and response properties of the materials making up the objects. Here, we investigate the vdW interaction between 1D, 2D, and 3D standard and Dirac materials within the Random Phase Approximation, which takes into account collective excitations originating from the electronic Coulomb potential. A comprehensive understanding of characteristic functionalities and scaling laws are obtained for systems with parabolic energy dispersion (standard materials) and crossing linear bands (Dirac materials). By comparing the quantum mechanical and thermal limits the onset of thermal fluctuations in the vdW interaction is discussed showing that thermal effects are significantly pronounced at smaller scales in reduced dimensions.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Randomized probe imaging through deep k-learning

Randomized probe imaging (RPI) is a single-frame diffractive imaging method that uses highly randomized light to reconstruct the spatial features of a scattering object. The reconstruction process, known as phase retrieval, aims to recover a unique solution for the object without measuring the far-field phase information. Typically, reconstruction is done via time-consuming iterative algorithms. In this work, we propose a fast and efficient deep learning based method to reconstruct phase objects from RPI data. The method, which we call deep k-learning, applies the physical propagation operator to generate an approximation of the object as an input to the neural network. This way, the network no longer needs to parametrize the far-field diffraction physics, dramatically improving the results. Deep k-learning is shown to be computationally efficient and robust to Poisson noise. The advantages provided by our method may enable the analysis of far larger datasets in photon starved conditions, with important applications to the study of dynamic phenomena in physical science and biological engineering.

Guo, Zhen (ORCID:0000000213473451)↗

DOE OSTI2016

Dense Non Aqueous Phase Liquid Source Area Delineation Using Membrane Interface Probe and Hydraulic Profile Tool Technology at Space Launch Complex 16, Cape Canaveral Air Force Station, Florida - 16352

The historical use and disposal of chlorinated solvents throughout Department of Defense and Department of Energy sites has resulted in subsurface contamination by dense non-aqueous phase liquids (DNAPL). The nature and environmental persistence of DNAPLs makes delineation and remediation of these compounds challenging and costly. This paper examines the utilization of data from a membrane interface probe (MIP) and hydraulic profile tool (HPT) to reduce a typical 18 to 24 month field investigation to 3 months; thereby, significantly reducing costs and resulting in a three-dimensional (3D) imagery of a deep DNAPL plume in order to support an aggressive remedial design for Space Launch Complex 16 (SLC16) at Cape Canaveral Air Force Station, Florida. During the early stages of the U.S. space program, chlorinated solvents were routinely used at space complexes. Spent solvents were discharged to surface impoundments where they migrated into the subsurface. Over time, these chlorinated solvents reached concentrations high enough to form a DNAPL plume. Recent investigations near SLC16 identified a previously unknown DNAPL plume co-mingled with dissolved-phase chlorinated compounds. The DNAPL source area (concentrations of trichloroethene [TCE] as high as 1,000,000 micrograms per liter [μg/L]) was discovered approximately 1,200 feet (ft) west of the existing monitoring network area. The U.S. Air Force, along with the U.S. Army Corps of Engineers, developed data quality objectives (DQO) to delineate the extent of the DNAPL and the dissolved-phase contaminant plume. A multi-phase investigation approach was developed by HydroGeoLogic, Inc. (HGL) emphasizing the use of MIP and HPT sampling technologies, conventional direct push technology (DPT), and monitoring well sampling methods. This approach allowed the collection of real-time data that supported the project DQOs and significantly reduced overall project costs and the field implementation schedule. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

SULI Intern Final Report: Computationally Investigating Hydrogen Thermo-Diffusion in Yttrium Hydride Using Multiscale Methods

The renaissance of nuclear energy has arrived, heralding an age of abundant inexpensive clean energy, and renewed space exploration. In nuclear-powered spacecraft and microreactors, safety and size are of utmost importance. Yttrium Hydride (YHx) is being researched for its utility as a neutron moderator in nuclear reactors; the hydrogen in YHx slows down neutrons, enabling a continuous nuclear reaction in the reactor. This has the benefit of allowing reactors to be more safe, compact, and efficient. The goal of this effort is to computationally predict the coefficient of temperature-dependent hydrogen diffusion within YHx, the Soret coefficient. This parameter is essential for determining the safe operating modes of YHx moderators. Zirconium Hydride (ZrHx) is used in the Training, Research, Isotopes, General Atomics (TRIGA) reactor, is the reference material for these calculations. In this work, nanoscale atomic modeling in the Vienna Ab initio Simulation Package (VASP) is combined with the mesoscale finite element phase-field module in the Multiphysics Object-Oriented Simulation Environment (MOOSE); this culminates in a new multiscale computational method to simulate Soret diffusion of hydrogen in YHx. This data is useful for predicting experimental outcomes. This workflow involves convergence testing followed by static, Nudged Elastic Band (NEB), Quasi-Harmonic Approximation (QHA), and Molecular Dynamics (MD) calculations - linked with phase field simulation. NEB simulates hydrogen migration, while QHA and MD predict temperature-dependent properties. The static calculations align with literature, and preliminary NEB and QHA calculations yield accurate results. Once the atomic calculations are complete, we will incorporate Electron Backscatter Diffraction (EBSD) images and VASP-generated parameters into the phase field module to simulate intra- and intergranular transport of hydrogen in ZrHx and YHx. Future research will extend our approach to fuel-moderator materials systems such as Uranium-Yttrium Hydride (U-YHx). This work contributes to the development of advanced nuclear energy solutions for space travel.

36 - MATERIALS SCIENCE↗

DOE OSTI2019

Bi-Level Volt-VAR Optimization to Coordinate Smart Inverters with Voltage Control Devices

Conservation voltage reduction (CVR) uses voltage control to reduce customer power demand and help improve the operational efficiency of the electric power distribution system. With the advent of advanced distribution management systems (ADMS), the underlying data and control-rich platform can be utilized to enable a centralized Volt-VAR optimization (VVO) scheme that includes smart inverter controls along with legacy voltage control devices such as voltage regulators and capacitor banks to ensure a maximum CVR benefit. The objective of this paper to present a VVO approach that controls system’s legacy voltage control devices and coordinates their operation with smart inverter control. An optimal power flow (OPF) formulation is proposed by developing linear and nonlinear power flow approximations for a three-phase unbalanced electric power distribution system. A bi-level VVO approach is proposed where, Level-1 optimizes the control of legacy devices and smart inverters using a linear approximate three-phase power flow. In Level-2, the control parameters for smart inverters are adjusted to obtain an optimal and feasible solution by solving the approximate nonlinear OPF model. Level-1 is modeled as a Mixed Integer Linear Program (MILP) while Level-2 as a Quadratically Constrained Quadratic Program (QCQP). The proposed approach is validated using IEEE test cases and the results demonstrate the applicability of the framework in achieving the CVR objective.

Jha, Rahul Ranjan↗

DOE OSTI2018

The Structure, Dielectric, and Optical Properties of c-Oriented SBN-50 Films Grown on Pt/Al{sub 2}O{sub 3} Substrate

Studies of the structure, dielectric and optical properties of thin films of a relaxor ferroelectric Ba{sub 0.5}Sr{sub 0.5}Nb{sub 2}O{sub 6} grown on Pt(111)/Al{sub 2}O{sub 3} (c-cut) substrate by high-frequency RF-sputtering in oxygen atmosphere, were performed. X-ray diffraction studies showed that Ba{sub 0.5}Sr{sub 0.5}Nb{sub 2}O{sub 6} films are c-oriented. The unit cell parameters in the tetragonal approximation were c = 3.949(1) Å and a = 12.38(1) Å. It was established that the ferroelectric–paraelectric phase-transition temperature rises and optical anisotropy increases in the object in comparison with the bulk material. Reasons for the elucidated regularities are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

The Quantum Alternating Operator Ansatz for Satisfiability Problems

Here, we comparatively study, through large-scale numerical simulation, the performance across a large set of Quantum Alternating Operator Ansatz (QAOA) implementations for finding approximate and optimum solutions to unconstrained combinatorial optimization problems. Our survey includes over 100 different mixing unitaries, and we combine each mixer with both the standard phase separator unitary representing the objective function and a thresholded version. Our numerical tests for randomly chosen instances of the unconstrained optimization problems Max 2-SAT and Max 3-SAT reveal that the traditional transverse-field mixer with the standard phase separator performs best for problem sizes of 8 through 14 variables, while the recently introduced Grover mixer with thresholding wins at problems of size 6. This result (i) corrects earlier work suggesting that the Grover mixer is a superior mixer based only on results from problems of size 6, thus illustrating the need to push numerical simulation to larger problem sizes to more accurately predict performance; and (ii) it suggests that more complicated mixers and phase separators may not improve QAOA performance.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

The Backscattering Phase Function for a Sphere with a Two-Scale Relief of Rough Surface

The backscattering of light from spherical surfaces characterized by one and two-scale roughness reliefs has been investigated. The analysis is performed using the three-dimensional Monte-Carlo program POKS-RG (geometrical-optics approximation), which makes it possible to take into account the roughness of objects under study by introducing local geometries of different levels. The geometric module of the program is aimed at describing objects by equations of second-order surfaces. One-scale roughness is set as an ensemble of geometric figures (convex or concave halves of ellipsoids or cones). The two-scale roughness is modeled by convex halves of ellipsoids, with surface containing ellipsoidal pores. It is shown that a spherical surface with one-scale convex inhomogeneities has a flatter backscattering phase function than a surface with concave inhomogeneities (pores). For a sphere with two-scale roughness, the dependence of the backscattering intensity is found to be determined mostly by the lower-level inhomogeneities. The influence of roughness on the dependence of the backscattering from different spatial regions of spherical surface is analyzed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Data Quality Objective Scoping Package In Support of a Remedial Action at Exposure Unit 5 Attachment C, Rev 0 to the Upper East Fork Poplar Creek Soils Remedial Action Work Plan DOE/OR/01-2423&D1

The Department of Energy (DOE), Oak Ridge Office of Environmental Management (OREM), intends to perform characterization of Exposure Unit 5 (EU-5) slabs and soils at the Y-12 National Security Complex (Y-12). This Data Quality Objective (DQO) Scoping Package has been prepared as part of the Upper East Fork Poplar Creek (UEFPC) Soils Remedial Action Work Plan (RAWP) (DOE 2010a) as the planning document for the Dynamic Characterization Strategy (DCS) for soils in EU-5. Y-12 is located at the southeastern boundary of the Oak Ridge Reservation (ORR) and the industrialized area of Y-12 consists of approximately 600 acres located within the UEFPC watershed characterization area. The UEFPC RAWP and this DQO Scoping Package were developed in order to address the remedial action objectives of the Record of Decision for Phase II Interim Remedial Actions for Contaminated Soils and Scrapyard in UEFPC, Oak Ridge, Tennessee, DOE/OR/01-2229&D3 (Soils ROD) (DOE 2006).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Testing approximate predictions of displacements of cosmological dark matter halos

We present a test to quantify how well some approximate methods, designed to reproduce the mildly non-linear evolution of perturbations, are able to reproduce the clustering of DM halos once the grouping of particles into halos is defined and kept fixed. The following methods have been considered: Lagrangian Perturbation Theory (LPT) up to third order, Truncated LPT, Augmented LPT, MUSCLE and COLA. The test runs as follows: halos are defined by applying a friends-of-friends (FoF) halo finder to the output of an N-body simulation. The approximate methods are then applied to the same initial conditions of the simulation, producing for all particles displacements from their starting position and velocities. The position and velocity of each halo are computed by averaging over the particles that belong to that halo, according to the FoF halo finder. This procedure allows us to perform a well-posed test of how clustering of the matter density and halo density fields are recovered, without asking to the approximate method an accurate reconstruction of halos. We have considered the results at z =0,0.5,1, and we have analysed power spectrum in real and redshift space, object-by-object difference in position and velocity, density Probability Distribution Function (PDF) and its moments, phase difference of Fourier modes. We find that higher LPT orders are generally able to better reproduce the clustering of halos, while little or no improvement is found for the matter density field when going to 2LPT and 3LPT. Augmentation provides some improvement when coupled with 2LPT, while its effect is limited when coupled with 3LPT. Little improvement is brought by MUSCLE with respect to Augmentation. The more expensive particle-mesh code COLA outperforms all LPT methods, and this is true even for mesh sizes as large as the inter-particle distance. This test sets an upper limit on the ability of these methods to reproduce the clustering of halos, for the cases when these objects are reconstructed at the object-by-object level.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Determination of anharmonic free energy contributions: Low temperature phases of the Lennard-Jones system

We investigate a general method to calculate the free energy of crystalline solids by considering the harmonic approximation and quasistatically switching the anharmonic contribution. The advantage of this method is that the harmonic approximation provides an already very accurate estimate of the free energy, and therefore the anharmonic term is numerically very small and can be determined to high accuracy. We further show that the anharmonic contribution to the free energy satisfies a number of exact inequalities that place constraints on its magnitude and allows approximate but fast and accurate estimates. The method is implemented into a readily available general software by combining the code HOODLT (Highly Optimized Object Oriented Dynamic Lattice Theory) for the harmonic part and the molecular dynamics (MD) simulation package HOOMD-blue for the anharmonic part. We use the method to calculate the low temperature phase diagram for Lennard-Jones particles. We demonstrate that hcp is the equilibrium phase at low temperature and pressure and obtain the coexistence curve with the fcc phase, which exhibits reentrant behavior. Furthermore, several implications of the method are discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Anatomy of a Turtle Confiscation: What to Expect When You're Not Expecting and Recommendations for Improving Outcomes

Turtles are being subjected to unprecedented collection for the illegal wildlife trade, but only a portion of the trade is detected. When confiscations do happen, wildlife agencies must decide what to do with those animals—euthanize them, place them in permanent captivity, or release them back into the wild. Here, we present a case study of a confiscation of .200 eastern box turtles (Terrapene carolina carolina) and our efforts to repatriate them back to the wild. Twentyfive percent of turtles died in captivity, and at least another 33% died during the soft-release phase. Approximately half of the confiscated turtles survived until they were released from their soft-release pen 9 months post-confiscation. For each phase, from the time turtles were seized until released, we describe our objectives, the challenges we encountered, and our recommendations for improving future turtle confiscations. Given the extended stressful conditions that confiscated turtles often experience before being seized, it is important to recalibrate our expectations regarding future confiscation outcomes.

60 APPLIED LIFE SCIENCES↗