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DOE OSTI2024

Divertor-safe nonlinear burn control based on a SOLPS parameterized core-edge model for ITER

Abstract For ITER operations, the range of desirable burning-plasma regimes with high fusion power output will be restricted by various operational constraints. These constraints include the saturation of ITER’s various heating and fueling actuators such as the neutral beam injectors, the ion and electron cyclotron heating systems, the gas puffing system, and the deuterium–tritium pellet injectors. In addition to these actuator constraints, the H-mode power threshold, divertor detachment, and the heat load on the divertor targets may apply limitations to ITER’s operational space. In this work, Plasma Operation Contour (POPCON) plots that map the aforementioned constraints to the temperature-density space are used to investigate which constraints are most limiting towards accessing regimes with high fusion power output. The presented POPCON plots are based on a control-oriented core-edge model that couples the nonlinear density and energy response models for the core-plasma region with SOLPS4.3 parameterizations for conditions in the edge-plasma regions (scrape-off-layer and divertor). Using this control-oriented core-edge model, a nonlinear burn controller, which aims to regulate the plasma temperature and density in the core-plasma region, is constructed in this work. This controller is augmented with an online optimization scheme that governs the control references such that the plasma can be guided towards regimes with high fusion powers while protecting the divertor targets from dangerously high heat loads. A closed-loop simulation study illustrates the capability of this burn control scheme.

Physics↗

DOE OSTI2023

Mapping nanocrystal orientations via scanning Laue diffraction microscopy for multi-peak Bragg coherent diffraction imaging

The recent commissioning of a movable monochromator at the 34-ID-C endstation of the Advanced Photon Source has vastly simplified the collection of Bragg coherent diffraction imaging (BCDI) data from multiple Bragg peaks of sub-micrometre scale samples. Laue patterns arising from the scattering of a polychromatic beam by arbitrarily oriented nanocrystals permit their crystal orientations to be computed, which are then used for locating and collecting several non-co-linear Bragg reflections. The volumetric six-component strain tensor is then constructed by combining the projected displacement fields that are imaged using each of the measured reflections via iterative phase retrieval algorithms. Complications arise when the sample is heterogeneous in composition and/or when multiple grains of a given lattice structure are simultaneously illuminated by the polychromatic beam. Here, a workflow is established for orienting and mapping nanocrystals on a substrate of a different material using scanning Laue diffraction microscopy. The capabilities of the developed algorithms and procedures with both synthetic and experimental data are demonstrated. The robustness is verified by comparing experimental texture maps obtained with Laue diffraction microscopy at the beamline with maps obtained from electron back-scattering diffraction measurements on the same patch of gold nanocrystals. Such tools provide reliable indexing for both isolated and densely distributed nanocrystals, which are challenging to image in three dimensions with other techniques.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Poincaré beams from a free electron laser

Poincaré beams are light beams that have spatially inhomogeneous polarization structure that spans a finite portion of the Poincaré sphere. This feature bestows the beams with intriguing topological properties and has led to a surge in research on their fundamental characteristics, their controlled generation and on emerging applications. Here we present an experimental demonstration of a Poincaré beam generated in the extreme ultraviolet (16.7 nm) at the FERMI free electron laser (FEL). The ‘star’ type Poincaré beam is generated by exploiting the phase and intensity structure intrinsic to FEL radiation without relying on optical elements. Here, we controlled the spatial polarization distribution through a precise overlap and power balance between two FEL pulses, each with different transverse phase distributions and orthogonal circular polarizations. The spatial polarization structure was mapped in detail and shows extensive coverage of the Poincaré sphere, in agreement with analytic predictions. This method of in situ Poincaré beam production in FELs enables straightforward flexibility in the orientation and balance of polarization states, and can readily be extended to other vector beams and to shorter wavelengths enabling novel science applications in modern light sources.

Morgan, Jenny [SLAC National Accelerator Laborator↗

DOE OSTI2020

Deep Learning Enabled Strain Mapping of Single-Atom Defects in Two-Dimensional Transition Metal Dichalcogenides with Sub-Picometer Precision

Two-dimensional (2D) materials offer an ideal platform to study the strain fields induced by individual atomic defects, yet challenges associated with radiation damage have so far limited electron microscopy methods to probe these atomic-scale strain fields. In this work, we demonstrate an approach to probe single-atom defects with sub-picometer precision in a monolayer 2D transition metal dichalcogenide, WSe 2–2x Te 2x . We utilize deep learning to mine large data sets of aberration-corrected scanning transmission electron microscopy images to locate and classify point defects. By combining hundreds of images of nominally identical defects, we generate high signal-to-noise class averages which allow us to measure 2D atomic spacings with up to 0.2 pm precision. Our methods reveal that Se vacancies introduce complex, oscillating strain fields in the WSe 2–2x Te 2x lattice that correspond to alternating rings of lattice expansion and contraction. These results indicate the potential impact of computer vision for the development of high-precision electron microscopy methods for beam-sensitive materials.

2D materials↗

DOE OSTI2023

Laser Wakefield Accelerator modelling with Variational Neural Networks

A machine learning model was created to predict the electron spectrum generated by a GeV-class laser wakefield accelerator. The model was constructed from variational convolutional neural networks, which mapped the results of secondary laser and plasma diagnostics to the generated electron spectrum. An ensemble of trained networks was used to predict the electron spectrum and to provide an estimation of the uncertainty of that prediction. It is anticipated that this approach will be useful for inferring the electron spectrum prior to undergoing any process that can alter or destroy the beam. In addition, the model provides insight into the scaling of electron beam properties due to stochastic fluctuations in the laser energy and plasma electron density.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Single-shot ionization-based monitor for pulsed electron beams

In this work, we present an experimental demonstration of a single-shot, nondestructive electron beam diagnostic based on the ionization of a low-density pulsed gas jet. In our study, 7 MeV electron bunches from a radio-frequency photoinjector, carrying up to 100 pC of charge, traversed a localized distribution of nitrogen gas (N 2 ). The interaction of the electron bunches with the N 2 gas generated a correlated signature in the ionized particle distribution, which was spatially magnified using a series of electrostatic lenses and recorded with a microchannel-plate detector. Various modalities, including point-to-point imaging and velocity mapping, are investigated. A temporal trace of the detector current enabled the identification of single- and double-ionization events. The characteristics of the ionization distribution, dependence on gas density, total bunch charge, and other parameters, are described. Approaches to scaling to higher electron bunch density and energy are suggested. Additionally, the instrument proves useful for comprehensive studies of the ionization process itself.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

X-ray imaging and electron temperature evolution in laser-driven magnetic reconnection experiments at the national ignition facility

We present results from x-ray imaging of high-aspect-ratio magnetic reconnection experiments driven at the National Ignition Facility. Two parallel, self-magnetized, elongated laser-driven plumes are produced by tiling 40 laser beams. A magnetic reconnection layer is formed by the collision of the plumes. A gated x-ray framing pinhole camera with micro-channel plate detector produces multiple images through various filters of the formation and evolution of both the plumes and current sheet. As the diagnostic integrates plasma self-emission along the line of sight, two-dimensional electron temperature maps ⟨Te⟩Y are constructed by taking the ratio of intensity of these images obtained with different filters. The plumes have a characteristic temperature ⟨Te⟩Y=240 ± 20 eV at 2 ns after the initial laser irradiation and exhibit a slow cooling up to 4 ns. The reconnection layer forms at 3 ns with a temperature ⟨Te⟩Y=280 ± 50 eV as the result of the collision of the plumes. The error bars of the plumes and current sheet temperatures separate at 4 ns, showing the heating of the current sheet from colder inflows. Using a semi-analytical model, we survey various heating mechanisms in the current sheet. We find that reconnection energy conversion would dominate at low density (ne≲7×1018 cm−3) and electron-ion collisional drag at high-density (≳1019 cm−3).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Mapping Conductance and Switching Behavior of Graphene Devices In Situ

Graphene is proposed for use in various nanodevice designs, many of which harness emergent quantum properties for device functionality. However, visualization, measurement, and manipulation become nontrivial at nanometer and atomic scales, representing a significant challenge for device fabrication, characterization, and optimization at length scales where quantum effects emerge. Herein, proof of principle results at the crossroads between 2D nanoelectronic devices, e-beam-induced modulation, and imaging with secondary electron e-beam induced currents (SEEBIC) is presented. A device platform compatible with scanning transmission electron microscopy investigations is introduced. Then how the SEEBIC imaging technique can be used to visualize conductance and connectivity in single layer graphene nanodevices, even while supported on a thicker substrate (conditions under which conventional imaging fails) is shown. Finally, it is shown that the SEEBIC imaging technique can detect subtle differences in charge transport through time in nonohmic graphene nanoconstrictions indicating the potential to reveal dynamic electronic processes.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Experimental and theoretical investigation of the crystalline surface, film, and interface properties of antiperovskite Mn 3 GaN grown by molecular beam epitaxy on MgO(001)

Here, we present a study of the epitaxial growth, characterization, and theoretical modeling of thin film antiperovskite Mn 3 GaN, an antiferromagnetic material with kagome structure which is grown on MgO (001) substrates using N-plasma-assisted molecular beam epitaxy. Reflection high energy electron diffraction is used to assess the in-plane evolution of the film structure during growth, and the surface is investigated in-situ using scanning tunneling microscopy and Auger electron spectroscopy. These results are combined with precision measurements done ex-situ determining the film lattice constants using a combination of x-ray diffraction with reciprocal space mapping and scanning transmission electron microscopy. Overall, a uniform, homogeneous film with an atomically smooth vacuum surface and atomically sharp substrate interface is found having very small in-plane tensile strain and mild out-of-plane compressive strain. First-principles theoretical calculations are applied in order to ascertain the lowest energy models for both the Mn 3 GaN surface and the Mn 3 GaN/MgO film/substrate interface. Models including MnGa versus MnN surface layers and MnGa versus MnN interfacial layers are considered as functions of both the Mn and Ga chemical potentials. The predictions are discussed in comparison to the experimental results. The overall findings suggest that Mn 3 GaN on MgO(001) is a viable epitaxial film which can be further explored in connection with antiferromagnetic spintronics.

Density functional theory↗

DOE OSTI2021

IMS Rapid Response FY21 Summary Report for: Integrating Patterned Probes with Four-Dimensional Scanning Transmission Electron Microscopy for Unrivaled Crystallographic Structure Determination in Nanomaterials

The initial goal of our 4-dimensional scanning transmission electron microscopy (4D-STEM)-based project was to develop strain resolution two orders of magnitude better than what is now currently possible with electron-based scattering techniques, all while collecting scattering information from 7 different tilt axes at one time [multi-beam electron diffraction (MBED)1 ] through the development of a new electron probe-forming aperture with non-circular features (patterned probes 2 ). We set out to accomplish this through a collaboration with Drs. Colin Ophus and Ben Savitsky at Lawrence Berkeley Laboratory (they are the world-leading experts in developing the complex computational codes required to perform orientation analysis and quantitative strain mapping on our 4D-STEM data sets. We are motivated to invest in this area as it will be the only technique sensitive enough to perform three- dimensional automated crystallographic orientation mapping (ACOM) and strain mapping for materials exposed to external stimulus (a focus of our larger efforts).

36 MATERIALS SCIENCE↗

DOE OSTI2024

Understanding Formation of Irradiation-Induced Defects through 4D-STEM, Electron Tomography, and WBDF-STEM

A major challenge in advancing nuclear materials for next-generation fission and proposed fusion reactors is to comprehensively understand the formation of irradiation-induced defects. Here it is essential to correlate the evolution of irradiation-induced defects and the degradation of mechanical properties, as they collectively dictate the material's lifespan and ensure nuclear safety. Scanning transmission electron microscopy (STEM) based techniques have emerged as indispensable tools for irradiation-induced defect characterization, offering high spatial resolution imaging and chemical analysis, such as electron energy loss spectroscopy (EELS) and energy dispersive X-ray spectroscopy (EDXS). These techniques have been effectively used to obtain an atomic-scale view of the defect structure. Recent advances in electron microscopy, particularly in 4D-STEM, offer detailed insight into microstructural evolution by capturing full 2D diffraction patterns at every pixel position. Using high-speed direct electron detectors, this technology generates a four-dimensional dataset, overcoming the limitations of traditional STEM imaging.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Characterization and Simulation of Optical Delay System for the Proof-of-Principle Experiment of Optical Stochastic Cooling at IOTA

The Optical Stochastic Cooling (OSC) experiment at Fermilab’s IOTA storage ring uses two undulators to cool the beam over many turns. The radiation emitted by electrons in the first undulator is delayed and imaged in the second undulator where it applies a corrective energy kick on the electrons. Imperfections in the manufacturing of the delay plates can lead to a source of error. This paper presents the experimental characterization of the absolute thickness of these delay plates using an interferometric technique. The measured "thickness maps" are implemented in the Synchrotron Radiation Workshop (SRW) program to assess their impact on the delayed radiation pulse.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Reaction dynamics of S( 3 P) with 1,3-butadiene and isoprene: crossed-beam scattering, low-temperature flow experiments, and high-level electronic structure calculations

Sulfur atoms serve as key players in diverse chemical processes, from astrochemistry at very low temperature to combustion at high temperature. Building upon our prior findings, showing cyclization to thiophenes following the reaction of ground-state sulfur atoms with dienes, we here extend this investigation to include many additional reaction products, guided by detailed theoretical predictions. The outcomes highlight the complex formation of products during intersystem crossing (ISC) to the singlet surfaces. Here, we employed crossed-beam velocity map imaging and high-level ab initio methods to explore the reaction of S( 3 P) with 1,3-butadiene and isoprene under single-collision conditions and in low-temperature flows. For the butadiene reaction, our experimental results show the formation of thiophene via H 2 loss, a 2H-thiophenyl radical through H loss, and thioketene through ethene loss at a slightly higher collision energy compared to previous observations. Complementary Chirped-Pulse Fourier-Transform mmWave spectroscopy (CP-FTmmW) measurements in a uniform flow confirmed the formation of thioketene in the reaction at 20 K. For the isoprene reaction, we observed analogous products along with the 2H-thiophenyl radical arising from methyl loss and C 3 H 4 S (loss of ethene or H 2 + acetylene). CP-FTmmW detected the formation of thioformaldehyde via loss of 1,3-butadiene, again in the 20 K flow. Coupled-cluster calculations on the pathways found by the automated kinetic workflow code KinBot support these findings and indicate ISC to the singlet surface, leading to the generation of various long-lived intermediates, including 5-membered heterocycles.

Lang, Jinxin↗

DOE OSTI2021

A drift kinetic model for the expander region of a magnetic mirror

Here, we present a drift kinetic model for the free expansion of a thermal plasma out of a magnetic nozzle. This problem relates to plasma space propulsion systems, natural environments such as the solar wind, and end losses from the expander region of mirror magnetically confined fusion concepts such as the gas dynamic trap. The model incorporates trapped and passing orbit types encountered in the mirror expander geometry and maps to an upstream thermal distribution. This boundary condition and quasineutrality require the generation of an ambipolar potential drop of ~5T e /e, forming a thermal barrier for the electrons. The model for the electron and ion velocity distributions and fluid moments is confirmed with data from a fully kinetic simulation. Finally, the model is extended to account for a population of fast sloshing ions arising from neutral beam heating within a magnetic mirror, again resulting in good agreement with a corresponding kinetic simulation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Opportunities for Bright Beam Generation at the Argonne Wakefield Accelerator (AWA)

Bright electron beams have played a critical role in many recent advances in accelerator technology. Producing bright beams via photo-emission is ultimately limited by the mean transverse energy (MTE), which is determined by the photocathode. This paper discusses the opportunity to generate bright electron beams using an upgraded version of the Argonne Wakefield Accelerator (AWA) photo-injector. The focus of this study is to examine the optimal configurations of the AWA photo-injector to produce 100 pC with a ∼100 nm transverse emittance (corresponding to a 5D brightness B5≥1015 A·m−2). The numerical optimization of the AWA photo-injector operating point, including realistic electromagnetic field maps, is presented for the different types of photocathodes under consideration.

Frame, Emily↗

DOE OSTI2022

E-Beam Irradiation Beamline at Jefferson Lab for Wastewater Treatment

Electron beam (e-beam) irradiation is an advanced method for removing the emerging organic contaminants in wastewater, such as 1,4-dioxane, and per- and polyfluoroalkyl sub?stances (PFAS), which have the potential to be regulated in the near future but are difficult to degrade by conventional treatment methods. This dissertation was based on a collabo?rating study between Jefferson Lab (Jlab) and Hampton Roads Sanitation District (HRSD) to evaluate the impacts of e-beam irradiation on the degradation of 1,4-dioxane and PFAS. It presents the detailed design of an e-beam irradiation beamline, the beamline simulation using general particle tracer (GPT), the installation, and the successful commissioning. The beamline is an extended section to the Upgraded Injector Test Facility (UITF) at Jlab, which is a continuous wave (CW), superconducting radio frequency (SRF) linear accelerator with an energy up to 10 MeV. To let the sample volume receive a significant and uniform dose distribution, the sample target was designed by investigating the dose distribution simulated with a Monte-Carlo code, FLUKA. The optimized beam energy was 8 MeV and the beam current for irradiation was ? 100 nA. With the use of a solenoid and a raster, the electron beam was expanded to the optimized size, 1? ? 15 mm, at the sample target. This dis?sertation also presents the irradiation experiments for 64 1,4-dioxane samples and 48 PFAS samples in different water matrices, including real wastewater, which were prepared and an?alyzed by HRSD. The absorbed doses of samples were obtained by designing a new method that combines the FLUKA simulation and dose mapping experiments. The irradiation re?sults showed that around 95% of 1,4-dioxane was removed at a low dose of ? 2 kGy, and PFAS was possibly removed at a lower dose compared to similar research. This work is a first implementation of SRF technology for wastewater irradiation. It pro?vides a valuable new research platform for wastewater remediation. This will be in support of future industrial applications of advanced SRF technologies and better understanding of the effect of e-beam irradiation on wastewater or water treatment.

Li, Xi↗

DOE OSTI2024

Multi-objective Bayesian active learning for MeV-ultrafast electron diffraction

Ultrafast electron diffraction using MeV energy beams(MeV-UED) has enabled unprecedented scientific opportunities in the study of ultrafast structural dynamics in a variety of gas, liquid and solid state systems. Broad scientific applications usually pose different requirements for electron probe properties. Due to the complex, nonlinear and correlated nature of accelerator systems, electron beam property optimization is a time-taking process and often relies on extensive hand-tuning by experienced human operators. Algorithm based efficient online tuning strategies are highly desired. Here, we demonstrate multi-objective Bayesian active learning for speeding up online beam tuning at the SLAC MeV-UED facility. The multi-objective Bayesian optimization algorithm was used for efficiently searching the parameter space and mapping out the Pareto Fronts which give the trade-offs between key beam properties. Such scheme enables an unprecedented overview of the global behavior of the experimental system and takes a significantly smaller number of measurements compared with traditional methods such as a grid scan. This methodology can be applied in other experimental scenarios that require simultaneously optimizing multiple objectives by explorations in high dimensional, nonlinear and correlated systems.

43 PARTICLE ACCELERATORS↗

DOE OSTI2020

New Simulations for Ion-Production and Back-Bombardment in GaAs Photo-guns

GaAs-based DC high voltage photo-guns used at accelerators with extensive user programs must exhibit long photocathode operating lifetime. Achieving this goal represents a significant challenge for proposed high average current facilities that must operate at tens of milliamperes or more. Specifically, the operating lifetime is dominated by ion back-bombardment of the photocathode from ionized residual gas. While numerous experiments have been performed to characterize the operating lifetime under various conditions, detailed simulations of the ion back-bombardment mechanism that explains these experiments are lacking. Recently, a new user routine was implemented using the code General Particle Tracer (GPT) to simulate electron impact ionization of residual beam line gas and simultaneously track the incident electron, the ejected electron, and the newly formed ion. This new routine was benchmarked against analytical calculations and then applied to experiments performed at the CEBAF injector at the Thomas Jefferson National Accelerator Facility to study the effectiveness of limiting ions from entering the cathode-anode gap using a positively biased anode. These simulations were performed using detailed 3D field maps produced with CST Microwave Studio describing the photo-gun electrostatics. Discussion of the experiment and the application of this new GPT routine to model the experiments will be presented at the workshop.

Yoskowitz, Joshua↗