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DOE OSTI2023

Quantifying electron cyclotron power deposition broadening in DIII-D and the potential consequences for the ITER EC system

Abstract The injection of electron cyclotron (EC) waves fulfills a number of important tasks in nuclear fusion devices for which detailed knowledge of the spatial power deposition profile is critical. This deposition profile is commonly determined using forward models such as beam or ray tracing. Recent numerical and experimental studies have shown that small-angle scattering of the EC beam as it passes through the turbulent plasma edge can cause significant broadening of the effective deposition profile, leading to considerable underestimation of the deposition width by forward methods. However, traditional inverse methods to determine the deposition profile from measurements overestimate the deposition profile width due to transport broadening. In this work, we implement three novel methods to resolve the EC power deposition profile from measurements that counteract transport broadening by simultaneously resolving transport and power deposition. We validate their assumptions and compare the results from these methods to the traditional break-in-slope method as well as to the TORAY ray-tracing code in a set of DIII-D discharges spanning five different confinement modes. We show that the four different inverse methods, novel and established, paint a consistent picture of deposition broadening. Specifically, we show that the measured power deposition profile is between 1.6 and 3.6 times wider than the TORAY profiles. Moreover, we show the considerable consequences that this level of broadening can have for ITER.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Observation of quantum Darwinism and the origin of classicality with superconducting circuits

The transition from quantum to classical behavior is a central question in modern physics. How can we rationalize everyday classical observations from an inherently quantum world? Quantum Darwinism offers a compelling framework to explain this by proposing that the environment redundantly encodes information about a quantum system, leading to the objective reality. Here, by leveraging cutting-edge superconducting quantum circuits, we observe the highly structured branching quantum states that support classicality and the saturation of quantum mutual information, establishing a robust verification of quantum Darwinism and the underlying geometric structure of quantum states. Additionally, we propose a particular class of observables that can be used as a computationally and experimentally inexpensive quantifier to probe quantum-to-classical transitions. Our investigation delves into how the quantum effects are inaccessible to observers, allowing only classical properties to be detected. It experimentally demonstrates the physical framework through which everyday classical observations emerge from underlying quantum principles and paves the way to settling the measurement problem.

Science & Technology - Other Topics↗

DOE OSTI2024

Exotic edge states of C 3 high-fold fermions in honeycomb lattices

A generalization of the graphene honeycomb model to the case where each site in the honeycomb lattice contains a n -fold degenerate set of eigenstates of the C 3 symmetry has been recently proposed to describe several systems, including triangulene crystals and photonic lattices. These generalized honeycomb models are defined by ( n a , n b ) , the number of C 3 eigenstates in the a and b sites of the unit cell, resulting in n a + n b bands. Thus, the (1,1) case gives the coventional honeycomb model that describes the two low-energy bands in graphene. Generalizations, such as (2,1), (2,2), and (3,3) display several nontrivial features, such as coexisting graphenelike Dirac cones with flat bands, both at zero and finite energy, as well as robust degeneracy points where a flat band and a parabolic band meet at the Γ point. Here we explore the edge states of this class of crystals, using as reference triangulene crystals, and we find several types of edge states absent in the conventional (1,1) honeycomb case, associated to the nontrivial features of the two-dimensional bands of the high-fold case. First, we find dispersive edge states associated to the finite-energy flat bands, that occur both at the armchair and zigzag termination. Second, in the case of noncentrosymmetric triangulene crystals that lead to a S = 1 Dirac band, we have a bonding-antibonding pair of dispersive edge states, localized in the same edge so that their energy splitting is reduced as their localization increases, opposite to the conventional behavior of pairs of states localized in opposite edges. Third, for the (3,3) case, that hosts a gap separating a pair of flat conduction and valence bands, we find nondispersive edge states with E = 0 in all edge terminations. Published by the American Physical Society 2024

Madail, L. (ORCID:0000000208457748)↗

DOE OSTI2021

Resolving the Evolution of Atomic Layer-Deposited Thin-Film Growth by Continuous In Situ X-Ray Absorption Spectroscopy

In situ synchrotron X-ray absorption near-edge structure characterization of thin-film titania growth by atomic layer deposition (ALD) over ZnO nanowires reveals persistent low-coordinated Ti motifs leading to a new picture of ALD growth. Through the design of growth and measurement cycles, Ti K-edge spectral data are continuously recorded so as to characterize the film evolution as a function of ALD cycle number and the surface changes within the time scale of the ALD cycle. A unified set of analysis tools is developed to interpret the time-series of spectral data. A prenucleation stage of growth, a transition region, and then a steady-state growth stage are observed with distinguishable features. Multivariate curve resolution analysis, that is physically constrained, demonstrates two specific spectral components with associated, time-dependent concentrations. The bulk-film component tracks the stages of growth. The surface and interface components, present throughout the stages of growth, reveal a significant coverage of relatively isolated or loosely networked tetrahedrally coordinated Ti atomic motifs. Lastly, spectral signatures for the intra-cycle growth kinetics are reconstructed at a time resolution of ~1 s and demonstrate that the transient Ti motifs on the growing surface stabilize within a few seconds of the Ti precursor pulse.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Diagnosing the pedestal magnetic field and magnetohydrodynamics radial structure with pedestal–scrape of layer electron cyclotron emission radiation inversion in H-mode plasma (invited)

Forward modeling is used to interpret inversion patterns of the pedestal–Scrape of Layer (SOL) Electron Cyclotron Emission (ECE) in DIII-D H-mode experiments. The modeling not only significantly improves the ECE data interpretation quality but also leads to the potential measurements of (1) the magnetic field strength |B| at the separatrix, (2) the pedestal |B| evolution during an inter-Edge Localized Mode (ELM) period, and (3) the pedestal Magnetohydrodynamics (MHD) radial structure. The ECE shine-through effect leads to three types of pedestal–SOL radiation inversions that are discussed in this paper. The first type of inversion is the non-monotonic T e,rad profile with respect to the major radius. Using the ECE frequency at the minimum T e,rad , the inversion can be applied to measure the magnetic field |B| at the separatrix and calibrate the mapping of the ECE channels with respect to the separatrix. The second type of inversion refers to the opposite phase between the radiation fluctuations δT e,rad at the pedestal and SOL. This δT e,rad phase inversion is sensitive to density and temperature fluctuations at the pedestal foot and, thus, can be used to qualitatively measure the MHD radial structure. The third type of inversion appears when the pedestal and SOL T e,rad evolve in an opposite trend, which can be used to infer the pedestal |B| field change during an inter-ELM period. Finally, the bandwidth effect on measuring δT e,rad due to pedestal MHD is also investigated in the radiation modeling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Supramolecular meso -Trick: Ambidextrous Mirror Symmetry Breaking in a Liquid Crystalline Network with Tetragonal Symmetry

Bicontinuous and multicontinuous network phases are among nature's most complex structures in soft matter systems. Here, a chiral bicontinuous tetragonal phase is reported as a new stable liquid crystalline intermediate phase at the transition between two cubic phases, the achiral double gyroid and the chiral triple network cubic phase with an I 23 space group, both formed by dynamic networks of helices. The mirror symmetry of the double gyroid, representing a meso -structure of two enantiomorphic networks, is broken at the transition to this tetragonal phase by retaining uniform helicity only along one network while losing it along the other one. This leads to a conglomerate of enantiomorphic tetragonal space groups, P 4 1 2 1 2 and P 4 3 2 1 2. Phase structures and chirality were analyzed by small-angle X-ray scattering (SAXS), grazing-incidence small-angle X-ray scattering (GISAXS), resonant soft X-ray scattering (RSoXS) at the carbon K-edge, and model-dependent SAXS/RSoXS simulation. In conclusion, our findings not only lead to a new bicontinuous network-type three-dimensional mesophase but also reveal a mechanism of mirror symmetry breaking in soft matter by partial meso -structure racemization at the transition from enantiophilic to enantiophobic interhelical self-assembly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Coherently coupled carrier and phonon dynamics in elemental tellurium probed by extreme ultraviolet transient absorption

The narrow band-gap semiconductor elemental tellurium (Te) has a unique electronic structure due to strong spin-orbit splitting and a lack of inversion symmetry of its helical lattice. Using broadband extreme ultraviolet core-level transient absorption, we simultaneously measure the coherently coupled photoinduced carrier and lattice dynamics at the Te N4,5 edge initiated by a few-cycle NIR pulse. Ultrafast excitation of carriers leads to a coherently excited A1 phonon oscillation and the generation of a hot carrier population distribution that oscillates in temperature, and the phonon excursion and hot carrier temperature are π out of phase with respect to each other. The depths of modulation suggest a significant coupling between the electronic and lattice degrees of freedom in Te. A long-lived shift of the absorption edge suggests an excited state of Te in another equilibrium potential energy surface that lives on the order of the carrier recombination timescale. The observed phonon-induced oscillations of the hot carriers are supportive of a change in the metallicity, whereby Te becomes more metallic with increasing phonon-induced displacement. Additionally, near the Fermi level we observe an energy-dependent phase of the displacive excitation of the A1 phonon mode. The discovery of coherent coupling between the lattice and hot carriers in Te provides the basis to investigate coherent interactions between spin and orbital degrees of freedom. The results spectrally and temporally resolve the correlation between photoexcited hot carriers and coherent lattice excitations, providing insight on the optical manipulation of the Te electronic structure at high carrier densities exceeding 1021cm−3.

Adelman, Jonah R↗

DOE OSTI2020

Low-temperature carbonization of polyacrylonitrile/graphene carbon fibers: A combined ReaxFF molecular dynamics and experimental study

Graphene inclusion in a polymer matrix is a promising route to significantly enhance the mechanical properties of low-grade carbon fibers (CFs). Using ReaxFF molecular dynamics simulation, the atomistic mechanism leading to this enhancement is investigated. We demonstrate that the graphene edges along with the nitrogen and oxygen functional groups play a catalytic role and act as seeds to expedite alignment of the all-carbon rings, which are starting sites for the growth of graphitic structures. To examine the role of this proposed mechanism that enhances the graphitic structure of PAN/graphene CFs, we discuss the experimental results wherein the PAN/graphene CFs carbonized at 1250 C demonstrate 91% (from 632 to 1207 MPa) increase in strength and 101% (from 88 to 177 GPa) enhancement in Young’s modulus compared to PAN-based CFs carbonized at 1500 C. In conclusion, these enhanced mechanical properties of low-grade carbon fibers achieved via graphene inclusion at decreased carbonization temperature provide a means to realize both energy savings and cost reduction.

42 ENGINEERING↗

DOE OSTI2021

Multi-scale investigation on mechanical behavior and microstructural alteration of C-S-H in carbonated Alite paste

Carbonation treatment is a promising option to enhance recycled concrete aggregate (RCA) quality and eventually improve concrete performance. This study investigated the multi-scale mechanical properties of calcium silicate hydrates (C-S-H) in a mature alite paste subjected to accelerated carbonation treatment by testing macro compressive strength, microhardness and nanoindentation. The results show that, carbonation treatment resulted in a heterogeneous distribution of carbonation products in the alite sample. Reinforcement of C-S-H by the randomly precipitated calcite and vaterite crystals prevailed over the nano-structural and compositional alteration of C-S-H induced by carbonation, leading to an increase of nano-indentation modulus at the edge of the sample. Also, the microhardness at the edge zone was markedly higher than that at the core of the carbonated sample. The carbonated peripheral zone with improved nano-scale modulus and microhardness was likely serving as a “hard shell”, contributing to the improved macro compressive strength. The new insights into the multi-scale mechanical properties of carbonated C-S-H contribute to further understanding of the enhanced properties of RCA after carbonation treatment.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Group-Additivity–Embedded Multiscale Modeling for Electric Field-Enhanced Nanocatalysis

Elucidating structure-performance relationships remains a central challenge in field-enhanced catalysis, where nanoparticles exhibit nonuniform surface sites with site-dependent responses to electric fields. Low-coordination sites (edges, corners, and tips) are particularly electric field-sensitive (EF), leading to nonuniform charge distribution, adsorption energies, and catalytic activity. Here, using ammonia decomposition on a ruthenium cluster as a model system, we develop a transferable multiscale framework integrating density functional theory, group additivity (GA), Brønsted-Evans-Polanyi scaling, and microkinetic modeling to predict EF-dependent activity across nonuniform cluster sites. Across sites and fields, the nitrogen adsorption energy (E N ) emerges as the governing descriptor, yielding robust volcano relationships whose optimum shifts systematically with field: negative fields strengthen N binding via electron accumulation, while positive fields weaken N binding via charge depletion, moving the optimal E N toward weaker binding. Microkinetic analysis shows that N≡N bond formation remains the key kinetic bottleneck over most conditions; positive fields lower the effective barrier and, critically, increase the fraction of near-optimal active sites, leading to a net enhancement in overall activity relative to zero-field and negative-field cases. By capturing EF- and site-dependent energetics with high accuracy and low computational cost, this GA-embedded multi-scale simulation workflow provides a physically interpretable route to predict and design field-enhanced nanocatalysis.

ammonia decomposition↗

DOE OSTI2021

Effect of 3d/4p Mixing on 1s2p Resonant Inelastic X-ray Scattering: Electronic Structure of Oxo-Bridged Iron Dimers

1s2p resonant inelastic X-ray scattering (1s2p RIXS) has proven successful in the determination of the differential orbital covalency (DOC, the amount of metal vs ligand character in each d molecular orbital) of highly covalent centrosymmetric iron environments including heme models and enzymes. However, many reactive intermediates have noncentrosymmetric environments, e.g., the presence of strong metal-oxo bonds, which results in the mixing of metal 4p character into the 3d orbitals. This leads to significant intensity enhancement in the metal K-pre-edge and as shown here, the associated 1s2p RIXS features, which impact their insight into electronic structure. Binuclear oxo bridged high spin Fe(III) complexes are used to determine the effects of 4p mixing on 1s2p RIXS spectra. In addition to developing the analysis of 4p mixing on K-edge XAS and 1s2p RIXS data, this study explains the selective nature of the 4p mixing that also enhances the analysis of L-edge XAS intensity in terms of DOC. These 1s2p RIXS biferric model studies enable new structural insight from related data on peroxo bridged biferric enzyme intermediates. The dimeric nature of the oxo bridged Fe(III) complexes further results in ligand-to-ligand interactions between the Fe(III) sites and angle dependent features just above the pre-edge that reflect the superexchange pathway of the oxo bridge. Lastly, we present a methodology that enables DOC to be obtained when L-edge XAS is inaccessible and only 1s2p RIXS experiments can be performed as in many metalloenzyme intermediates in solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Removal of correlated background in a high-order harmonic transient absorption spectra with principal component regression

We demonstrate a 40x mean noise power reduction (NPR) in core-to-valence extreme ultraviolet (XUV) femtosecond transient absorption spectroscopy with a high harmonic generation (HHG) light source. An adaptive iteratively reweighted principal component regression (airPCR) is used to analyze and suppress spectrally correlated HHG intensity fluctuations. The technique requires significantly less user input and leads to a higher mean NPR than a previously introduced edge-pixel PCR method that relies on the manual identification of signal-free spectral regions. Both techniques are applied in a time-resolved XUV absorption study of the 2 snp 1 P o ( n ≥ 2) autoionizing Rydberg states of helium, demonstrating sub-10 −3 optical density sensitivity.

Faccialà, Davide (ORCID:0000000250720394)↗

DOE OSTI2026

Impact of toroidal magnetic field direction on integrated ELM-stable operation and divertor power exhaust via boron powder injection in EAST

We report the first in-depth comparison of the impact of toroidal magnetic field direction on solid boron injection used for Edge-Localized Mode (ELM) control, power exhaust, and core high-Z impurity control in the Experimental Advanced Superconducting Tokamak. With favorable ion ∇B drift towards the upper X-point in an upper-single-null configuration, boron injection effectively suppresses ELMs, produces a detachment of the inner divertor target, and leads to improved energy confinement. ELM suppression in this configuration is accompanied by the excitation of an Edge Harmonic Mode. In contrast, with unfavorable ion ∇B drift away from the upper X-point, boron injection also suppresses ELMs but leads to a more symmetric detachment state of both the inner and outer divertor targets, while plasma energy confinement is slightly degraded despite similar boron injection levels; a different low-frequency coherent mode without multiple harmonics is observed. Measurements from toroidally separated views show that the divertor response to boron injection is essentially toroidally symmetric, supporting the use of two-dimensional SOLPS-ITER modeling with a toroidally uniform impurity source. These experimental observations are qualitatively consistent with SOLPS-ITER simulations, which highlight the critical role of E × B drift effects in setting the Bt-dependent in–out asymmetry of detachment and in asymmetrically transporting particles and injected impurities within the scrape-off layer and private-flux region. These findings underscore the importance of drift physics and real-time wall conditioning in controlling low-Z impurity transport and optimizing edge solutions for integrated, ELM-stable, high-performance tokamak operation.

E × B drift↗

DOE OSTI2022

Nonunique fraction of Fock exchange for defects in two-dimensional materials

By investigating the vacancy and substitutional defects in monolayer WS 2 with hybrid functionals, we find that there is no unique amount of Fock exchange that concurrently satisfies the generalized Koopmans' condition and reproduces the band-gap and band-edge positions. Fixing the mixing parameter of Fock exchange based on the band gap can lead to qualitatively incorrect defect physics in two-dimensional materials. Instead, excellent agreement is achieved with both experiment and many-body perturbation theory within the GW approximation once the mixing parameters are tuned individually for the defect species and the band edges. Here, we show the departure from a unique optimized mixing parameter is inherent to two-dimensional systems as the band edges experience a reduced screening while the localized defects are subject to bulklike screening.

2-dimensional systems↗

DOE OSTI2025

60 years of science in ICF: from conception to scientific breakeven on the National Ignition Facility

The recent achievements of a burning plasma, fusion ignition, and scientific energy gain with deuterium-tritium (DT) fuel at Lawrence Livermore National Laboratory’s National Ignition Facility (NIF) represents a major milestone in the development of inertial confinement fusion (ICF) and all of fusion research. In these experiments, fuel pressures well in excess of hundreds of GBars were achieved in the compressed fuel, and robust alpha heating of the fuel, far in excess of the energy provided by the implosion, were demonstrated for the first time. These achievements occurred 60 years after the inception of ICF and the first laser demonstration, and were made possible by more than five decades of research at laser facilities around the world. Advances in laser technology both in wavelength and precision, motivated by improved understanding of laser-plasma interaction physics and the demands of targets; improvements in target fabrication inspired by the need to control and minimize hydrodynamic instabilities in the implosion; and multi-dimensional simulations and diagnostics have been critical to this achievement. This paper will summarize the scientific and technical advances, the surprises, and the challenges that had to be overcome to achieve these goals.

fusion↗

DOE OSTI2023

Tailoring resonant magnetic perturbation to optimize fast-ion confinement during ELM control in KSTAR

Abstract 3D resonant magnetic perturbation (RMP) is one promising way to control edge localized modes that can cause excessive material erosion of tokamak first walls. However, RMP can lead to undesired degradation of plasma confinement, including fast-particle losses, which can impact the performance and safety of the reactor. This work investigates the optimization of the poloidal spectrum of the 3D field to optimize fast ion confinement during edge localized mode (ELM) suppression. In the initial step, the validity of the modeling framework is tested against experimental data. Simulations successfully replicate an increase in poloidal limiter temperature with different poloidal spectra. Then, the simulation shows improvement of fast ion confinement with a reduction of core resonant response, while edge resonant magnetic fields are maintained above the threshold to sustain the ELM suppression. Reduction of the core resonant fields keeps the Kolmogorov–Arnold–Moser surface and reduces the fast particle losses due to the stochastic magnetic field lines. The results highlight the potential of edge localization of the resonant fields to enhance the performance of fusion reactors, but further investigation is needed to improve the validation of this approach.

3D field↗

DOE OSTI2021

A Theory-Guided X-ray Absorption Spectroscopy Approach for Identifying Active Sites in Atomically Dispersed Transition-Metal Catalysts

Atomically dispersed supported metal catalysts offer new properties and the benefits of maximized metal accessibility and utilization. The characterization of these materials, however, remains challenging. Using atomically dispersed platinum supported on crystalline MgO (chosen for its well-defined bonding sites) as a prototypical example, we demonstrate in this work how systematic density functional theory calculations for assessing all the potentially stable platinum sites, combined with automated analysis of extended X-ray absorption fine structure (EXAFS) spectra, leads to unbiased identification of isolated, surface-enveloped platinum cations as the catalytic species for CO oxidation. The catalyst has been characterized by atomic-resolution imaging and EXAFS and high-energy resolution fluorescence detection X-ray absorption near edge spectroscopy. The proposed platinum sites are in agreement with experiment. This theory-guided workflow leads to rigorously determined structural models and provides a more detailed picture of the structure of the catalytically active site than what is currently possible with conventional EXAFS analyses. As this approach is efficient and agnostic to the metal, support, and catalytic reaction, we posit that it will be of broad interest to the materials characterization and catalysis communities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

TOI-824 b: A New Planet on the Lower Edge of the Hot Neptune Desert

We report the detection of a transiting hot Neptune exoplanet orbiting TOI-824 (SCR J1448-5735), a nearby (d = 64 pc) K4V star, using data from the Transiting Exoplanet Survey Satellite. The newly discovered planet has a radius R {sub p} = 2.93 ± 0.20 R{sub ⊕} and an orbital period of 1.393 days. Radial velocity measurements using the Planet Finder Spectrograph and the High Accuracy Radial velocity Planet Searcher spectrograph confirm the existence of the planet, and we estimate its mass to be 18.47 ± 1.84 M{sub ⊕}. The planet’s mean density is ρ{sub p} = 4.03{sub −0.78}{sup +0.98} g cm{sup −3}, making it more than twice as dense as Neptune. TOI-824 b's high equilibrium temperature makes the planet likely to have a cloud-free atmosphere, and thus it is an excellent candidate for follow-up atmospheric studies. The detectability of TOI-824 b’s atmosphere from both ground and space is promising and could lead to the detailed characterization of the most irradiated small planet at the edge of the hot Neptune desert that has retained its atmosphere to date.

79 ASTRONOMY AND ASTROPHYSICS↗