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DOE OSTI2022

Computing x-ray absorption spectra from linear-response particles atop optimized holes

State specific orbital optimized density functional theory (OO-DFT) methods, such as restricted open-shell Kohn–Sham (ROKS), can attain semiquantitative accuracy for predicting x-ray absorption spectra of closed-shell molecules. OO-DFT methods, however, require that each state be individually optimized. In this Communication, we present an approach to generate an approximate core-excited state density for use with the ROKS energy ansatz, which is capable of giving reasonable accuracy without requiring state-specific optimization. Herein, this is achieved by fully optimizing the core-hole through the core-ionized state, followed by the use of electron-addition configuration interaction singles to obtain the particle level. This hybrid approach can be viewed as a DFT generalization of the static-exchange (STEX) method and can attain ~0.6 eV rms error for the K-edges of C–F through the use of local functionals, such as PBE and OLYP. This ROKS(STEX) approach can also be used to identify important transitions for full OO ROKS treatment and can thus help reduce the computational cost of obtaining OO-DFT quality spectra. ROKS(STEX), therefore, appears to be a useful technique for the efficient prediction of x-ray absorption spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Evaluation of SPARC divertor conditions in H-mode operation using SOLPS-ITER

The predicted divertor conditions for the SPARC tokamak are calculated using SOLPS-ITER for a range of scrape-off-layer (SOL) heat flux widths λ q , input powers, and particle fueling locations. Under H-mode scenario conditions with an upstream separatrix density of 1 x 10 20 m -3 , the most conservative range of λ q extrapolations ( 0.15 mm) results in extremely high unmitigated particle and energy fluxes to the divertor, both under full field (12.2 T) and power (P SOL = 29 MW) conditions, and 2/3 field with P SOL = 10 MW. Increasing the cross-field SOL diffusivities by 2–10× reduces the magnitude of the mitigation challenge, however strategies such as impurity seeding or strike-point-sweeping will likely still be required. A combination of steady-state and time-dependent SOLPS-ITER simulations are used to map out phase space diagrams of upstream and divertor conditions. The simulations include parallel currents but neglect cross-field drifts. At low upstream density the inner and outer divertor conditions are highly asymmetric, with a large temperature difference and significant heat fluxes driven by parallel currents. The solution has sharp bifurcations with a region of hysteresis, depending on whether the initial state is at a low or high density. This behavior is observed even when the fueling location, cross-field diffusivity, and impurity level is changed, although the density window with asymmetry is reduced with increasing diffusivity. The addition of neon impurity seeding reduces the divertor heat fluxes, but also causes a drop in the upstream electron density with fixed particle throughput. This drop can be counteracted by increased main ion throughput, however too much neon results in a back transition into the asymmetric divertor regimes suggesting a need for control of both main ion and impurity seeding levels to achieve a desired divertor state.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Evaluation of Oxygen Consumption as a Sensitive Measure of Electrical Cable Polymer Insulation Degradation

Polymers used as dielectric materials in nuclear grade electrical cables, such as cross-linked polyethylene (XLPE) and ethylene-propylene rubber (EPR), are long-lived and durable. Estimating the decades-long useful service life of polymers experimentally in a feasible timeframe of weeks or months requires greatly accelerated aging in the laboratory at elevated temperatures and/or gamma dose rates. Many limitations of accelerated aging, such as due to artefacts of the process including diffusion limited oxidation and dose rate effects, have been identified that can make accurate lifetime prediction at service conditions challenging. This can be due to differences in degradation mechanisms between rapid and extended aging or to the presence of induction periods during which early aging is undetectable using common metrics of polymer insulation characterization such as tensile elongation at break. Conceptually, an ideal measure of aging would track clearly and predictably with material changes throughout the lifecycle of the evolving material state from early aging through end of useful life. With such a metric accelerated aging could be performed at much milder conditions, conditions closer to those found in long term service, and end of life calculated from the early data. Oxygen consumption has previously been proposed as a sensitive measure of insulation polymer oxidation that might meet such desirable characteristics. In this work, nuclear cable insulation samples of the two most common types, XLPE and EPR, from two of the most sourced manufacturers, RSCC and The Okonite Company, were subjected to gamma irradiation at dose rates of 100, 200, and 300 Gy/hr for up to 42 days at 26°C. The aged samples were used to evaluate oxygen consumption as a sensitive measure of aging for these materials and these conditions. For comparison and validation, the aged samples were also characterized using the more conventional tests of mass change, density, carbonyl index, and yellowness index. For both materials, oxygen consumption during irradiation was found to track consistently with applied dose—oxygen consumption rate was linear with time. Mass change and carbonyl index were also clearly proportional to exposure dose. Yellowness index, a surface sensitive measure, was observed to increase linearly with dose at low exposure levels before plateauing. Sample density was not observed to change under the conditions explored. Oxygen consumption was found to be a particularly sensitive metric to measure the degradation of polymeric cable insulation exposed to radiation. Oxygen consumption was compared to Arrhenius and time-temperature-superposition methods for activation energy calculation using literature date and found to be a useful and viable alternative for lifetime prediction. The techniques developed in this work are anticipated to be valuable in the estimation of insulation aging rates under mild conditions approaching service conditions. Direction comparison of useful life prediction by oxygen consumption with prediction via Arrhenius methodology for thermal aging and existing methods for radiation and combined thermal/radiation aging would serve to further validate this promising approach and refine our understanding of material-specific aging rates.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Evolution of the j - 1 anomalous states of the j - 3 multiplets

We report in the nuclear shell model the j -1 anomaly is associated with unusual ordering of the j and j -1 states of a j -3 split multiplet. In the mass regions placed away from the doubly magic nuclei, the j-1 levels are found to be below the respective j states. The anomalous ordering of the levels is most prominent in the silver isotopic chain, but a similar effect is observed also in other systems with pure three-hole configurations. The correlation between the Δ E = E j-1 - E j energy splitting, observed in some odd-mass nuclei, and the even-even core's 2 + level energy is well pronounced in the (28,50) neutron and proton shells and to a lesser extent in the lower and higher (20,28) and (50, 82)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Revisiting Competing Paths in Electrochemical CO 2 Reduction on Copper via Embedded Correlated Wavefunction Theory

We re-evaluate two key steps in the mechanism of CO 2 reduction on copper at a higher level of theory capable of correcting inherent errors in density functional theory (DFT) approximations, namely, embedded correlated wavefunction (ECW) theory. Here, we consider the CO reduction step on Cu(111), which is critical to understanding reaction selectivity. Here, we optimize embedding potentials at the periodic plane-wave DFT level using density functional embedding theory (DFET). All possible adsorption sites (adsites) for each adsorbate then are screened with ECW theory at the catalytically active site to refine the local electronic structure. Unsurprisingly, DFT and ECW theory predict different adsite preferences, largely because of DFT’s inability to properly situate the CO 2π* level. Differing preferred adsites suggest that different reaction pathways could emerge from DFT versus ECW theory. Starting from these preferred ECW theory adsites, we then obtain reaction pathways at the plane-wave DFT level using the climbing-image nudged elastic band method to determine minimum energy paths. Thereafter, we perform ECW calculations at the catalytically active site to correct the energetics at each interpolated structure (image) along the reaction pathways. Via this approach, we confirm that the first step in CO reduction via hydrogen transfer on Cu(111) is to form hydroxymethylidyne (*COH) instead of formyl (*CHO). Although the prediction to preferentially form *COH is consistent with that of DFT, the two theories predict quite different structural and mechanistic behaviors, suggesting that verification is needed for other parts of the mechanism of CO 2 reduction, which is the subject of ongoing work.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2021

The role of Si in determining the stability of the θ; precipitate in Al-Cu-Mn-Zr alloys

Precipitate-strengthened Al-Cu-Mn-Zr (ACMZ) alloys demonstrate improved microstructural stability compared to conventional Al-Cu alloys. Si is typically considered an impurity in these alloys, but a systematic analysis of ACMZ alloys with a range of Si levels revealed that there is a Si content range (~0.05 wt. % < Si < ~0.10 wt. %) for achieving optimal high temperature microstructural stability. A combination of hardness testing, scanning electron microscopy, and atom probe tomography has been used to understand the relationship between Si content, aging response, and thermal stability in ACMZ alloys. It is shown that the optimum Si content range corresponds to a reduced as-aged hardness, but a greater hardness value retained by the alloy after thermal exposure to 350 °C for 200 hours. A mechanism is proposed in which optimum Si levels reduce the number density of nucleation sites for θ' precipitates, resulting in larger precipitates that, on average, provide a reduced as-aged strength but are more coarsening resistant. This inherent θ' coarsening resistance allows more time for slow-diffusing Mn and Zr to reach the θ' interface and further stabilize the precipitates. Designing the optimal as-aged microstructure for improved thermal stability of the alloy by controlling impurity levels is a concept that has implications beyond the investigated Al-Cu alloy system.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Argon metastable density and temperature of a 43 GHz microplasma

Argon (1s 5 ) metastable density and translational gas temperature are experimentally measured using laser diode absorption spectroscopy within a 43 GHz microplasma. The plasma is initiated and sustained within a photonic crystal constructed from a rectangular array of alumina rods, each 1 mm in diameter. This configuration generates stable microplasma from 10 to 600 Torr using millimeter wave power from 100 to 1200 mW. The metastable density is in the order of 10 18 m –3 at low pressure. However, Ar(1s 5 ) density decreases to undetectable levels with increasing pressure and wave power. The gas temperature is extracted from the Lorentzian line shape of the absorption profile at 811.53 nm. The gas temperature increases from approximately 400 K at low pressure to 2000 K at 320 Torr (427 mbar, 4.27 × 10 4 Pa). Furthermore, these data are compared with previous results and suggest that the microplasma has a dense core of electrons that depletes the metastable density at high gas pressure and wave power.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Level-set topology optimization with PDE generated conformal meshes

This paper presents a level-set topology optimization approach that uses conformal meshes for the analysis of the displacement field. The structure’s boundary is represented by the iso-contour of a level-set field discretized on a fixed background design mesh. The conformal mesh is updated for each design iteration via a PDE based mesh morphing process that identifies the set of facets in the background mesh that are homeomorphic to the boundary and relaxes the homeomorphic mesh to conform to the structure’s boundary and ensure high element quality. The conformal mesh allows for a more accurate computation of the response versus density and some level-set based methods which interpolate material properties using the volume fraction. Numerical examples illustrate the proposed approach by optimizing linear-elastic two- and three-dimensional structures, wherein insight into the performance of the mesh morphing process is provided. The examples also highlight the scalability of the approach.

42 ENGINEERING↗

DOE OSTI2023

Material Effects on Electron-Capture Decay in Cryogenic Sensors

Several current searches for physics beyond the standard model are based on measuring the electron-capture (EC) decay of radionuclides implanted into cryogenic high-resolution sensors. The sensitivity of these experiments has already reached the level where systematic effects related to atomic state energy changes from the host material are a limiting factor. One example is a neutrino mass study based on the nuclear EC decay of 7 Be to 7 Li inside cryogenic Ta-based sensors. Here, to understand the material effects at the required level, we use density-functional theory to model the electronic structure of lithium atoms in different atomic environments of the polycrystalline Ta absorber film. The calculations reveal that the Li 1s binding energies can vary by more than 2 eV due to insertion at different lattice sites, at grain boundaries, in disordered Ta, and in the vicinity of various impurities. However, the total range of Li 1s shifts does not exceed 4 eV, even for extreme amorphous disorder. Furthermore, when investigating the effects on the Li 2s levels, we find broadening of more than 5 eV due to hybridization with the Ta band structure. Material effects are shown to contribute significantly to peak broadening in Ta-based sensors that are used to search for physics beyond the standard model in the EC decay of 7 Be, but they do not explain the full extent of observed broadening. Understanding these in-medium effects will be required for current- and future-generation experiments that observe low-energy radiation from the EC decay of implanted isotopes to evaluate potential limitations on the measurement sensitivity.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Bifurcation-like transition of divertor conditions induced by X-point radiation in KSTAR L-mode plasmas *

Abstract Density ramps with ion grad B drift directed into lower single null KSTAR L-mode plasmas are associated with a simultaneous and abrupt reduction of the divertor particle flux on both low- and high-field-side targets when the mid-plane line averaged electron density reaches a given level. Target embedded Langmuir probe signals show a clear ‘cliff edge’ behavior similar to that observed in the divertor target electron temperature in DIII-D H-mode plasmas (Eldon et al 2017 Nucl. Fusion 57 066039; McLean et al 2015 J. Nucl. Mater. 463 533–6). The collapse of the particle flux is observed along the whole divertor target area (from private flux region to the far scrape-off layer (SOL)). The critical upstream density of this target flux cliff is invariant under fuel gas throughput modulation. The transition along the cliff occurs in tens of milliseconds. With the cliff, carbon impurities and deuterium neutrals transported through the X-point to the core produce a strong radiation spot near the X-point, seen on bolometric signals, and increase the upstream density. The experimental observations are consistent with time-dependent SOLPS-ITER simulations, which also demonstrate an abrupt transition of the target flux and upstream density with the increase in X-point radiation. The timescale of the cliff predicted by SOLPS-ITER is consistent with the experiment, although, it is influenced by gas throughput or time-dependent numerical methods. In the L-mode phase space of separatrix electron density and temperature, branches are divided based on target temperature, because the latter is strongly coupled to the radiation front and ionization front due to the monotonic characteristic of the parallel electron temperature distribution. Since the H-mode condition operates at a much higher upstream density and electron temperature in phase space, dissipation from sputtered carbon alone leads to the density limit before reaching the X-point radiation condition. This is therefore consistent with the fact that cliffs have never been observed in H-mode KSTAR experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Two-color, intracavity pump–probe, cavity ringdown spectroscopy

Here, we report a proof-of-principle demonstration of intracavity pump–probe, cavity ringdown (CRD) detection in a three-mirror, traveling-wave cavity. With cavity-enhanced pump power and probe absorption path length, the technique is a generally applicable, high-sensitivity, high-selectivity detection method. In our experiments, the pump radiation is switched off during every other probe ringdown, which allows uncorrelated measurements of analyte and background cavity decay rates. The net, two-color signal from the difference between the pump-on and pump-off decay rates is immune to empty-CRD drifts and spectral overlaps from non-target molecular transitions. The immunity to the ringdown drifts allows longer signal-averaging and, thus, higher detection sensitivity. The ability to compensate for the background absorption enhances the detection selectivity in spectrally congested regions. Our technique is well-suited for trace-detection in the mid-IR region, where pump–probe schemes based on strong rovibrational transitions can be applied. In this work, two-color CRD detection is implemented on a ladder-type, three-level system based on the N 2 O, ν 3 = 1 ← 0, P(19) (pump) and ν 3 = 2 ← 1, R(18) (probe), rovibrational transitions. By frequency-locking two-quantum cascade lasers to the p-polarization (pump, Finesse = 5280) and s-polarization (probe, Finesse = 67 700) cavity modes, we achieve high intracavity pump power (36 W) and high probe ringdown rates (>2 kHz). The observed two-color spectra are simulated by a density-matrix, three-level system model that is solved under the constraints of the cavity resonance conditions. In addition to its background compensation capability, experimental flexibility in the selection of pump–probe schemes and signal insensitivity to intracavity laser power are further features that enhance the utility of our technique for mid-IR trace-detection.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

A chemically stabilized sulfur cathode for lean electrolyte lithium sulfur batteries

Lithium sulfur batteries (LSBs) are promising next-generation rechargeable batteries due to the high gravimetric energy, low cost, abundance, nontoxicity, and high sustainability of sulfur. However, the dissolution of high-order polysulfide in electrolytes and low Coulombic efficiency of Li anode require excess electrolytes and Li metal, which significantly reduce the energy density of LSBs. Quasi-solid-state LSBs, where sulfur is encapsulated in the micropores of carbon matrix and sealed by solid electrolyte interphase, can operate under lean electrolyte conditions, but a low sulfur loading in carbon matrix (<40 wt %) and low sulfur unitization (<70%) still limit the energy density in a cell level. Here, we significantly increase the sulfur loading in carbon to 60 wt % and sulfur utilization to ∼87% by dispersing sulfur in an oxygen-rich dense carbon host at a molecular level through strong chemical interactions of C–S and O–S. In an all-fluorinated organic lean electrolyte, the C/S cathode experiences a solid-state lithiation/delithiation reaction after the formation of solid electrolyte interphase in the first deep lithiation, completely avoiding the shuttle reaction. The chemically stabilized C/S composite retains a high reversible capacity of 541 mAh⋅g −1 (based on the total weight of the C/S composite) for 200 cycles under lean electrolyte conditions, corresponding to a high energy density of 974 Wh⋅kg −1 . The superior electrochemical performance of the chemical bonding-stabilized C/S composite renders it a promising cathode material for high-energy and long-cycle-life LSBs.

25 ENERGY STORAGE↗

DOE OSTI2021

Axion dark matter experiment: Run 1B analysis details

Searching for axion dark matter, the ADMX Collaboration acquired data from January to October 2018, over the mass range 2.81–3.31 μeV, corresponding to the frequency range 680–790 MHz. Using an axion haloscope consisting of a microwave cavity in a strong magnetic field, the ADMX experiment excluded Dine-Fischler-Srednicki-Zhitnisky (DFSZ) axions at 90% confidence level and 100% dark matter density over this entire frequency range, except for a few gaps due to mode crossings. This paper explains the full ADMX analysis for run 1B, motivating analysis choices informed by details specific to this run.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Modeling iterative reconstruction and displacement field in the large scale structure

The next generation of galaxy surveys like the Dark Energy Spectroscopic Instrument and Euclid will provide datasets orders of magnitude larger than anything available to date. Our ability to model nonlinear effects in late time matter perturbations will be a key to unlock the full potential of these datasets, and the area of initial condition reconstruction is attracting growing attention. Iterative reconstruction developed by Marcel Schmittfull et al. is a technique designed to reconstruct the displacement field from the observed galaxy distribution. The nonlinear displacement field and initial linear density field are highly correlated. Therefore, reconstructing the nonlinear displacement field enables us to extract the primordial cosmological information better than from the late time density field at the level of the two-point statistics. This paper will test to what extent the iterative reconstruction can recover the true displacement field and construct a perturbation theory model for the postreconstructed field. We model the iterative reconstruction process with Lagrangian perturbation theory (LPT) up to third order for dark matter in real space and compare it with N-body simulations. Here we find that the simulated iterative reconstruction does not converge to the nonlinear displacement field, and the discrepancy mainly appears in the shift term, i.e., the term correlated directly with the linear density field. On the contrary, our 3LPT model predicts that the iterative reconstruction should converge to the nonlinear displacement field. We discuss the sources of discrepancy, including numerical noise/artifacts on small scales, and present an ad hoc phenomenological model that improves the agreement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Continuum radiated power density $(P^{\textrm{C}}_{\textrm{rad}})$ and effective charge $(Z_{\textrm{eff}})$ estimates from multi-energy photon-counting measurements

Multi-energy soft x-ray pinhole cameras have been designed, built, calibrated, and operated at Madison symmetric Torus, Alcator C-Mod, and more recently at Tokamak a configuration variable and Tungsten Environment in Steady-State Tokamak (WEST), to measure plasma emission across multiple energy ranges. Here we describe a new methodology to estimate the local continuum radiated power density and the plasma effective charge (Z eff ) directly from photon-counting measurements of the line-free continuum emission (Bremsstrahlung and Radiative Recombination) in several energy bands between 11 and 18 keV. This capability is particularly valuable for confinement systems using metal plasma-facing components, where x-ray losses from interactions with the sputtered wall can represent a significant fraction of the total radiated power (P rad ). The approach leverages a well-characterized detector responsivity, modeled by a complementary error function, and interprets the differential multi-energy measurements between adjacent energy levels through the probability density function of a Gaussian distribution. The implementation of this diagnostic technique is currently under development on the WEST tokamak, aiming at the goal of providing real-time P rad and Z eff measurements during long-pulse operation (up to 1000 s) in the 2026 campaign.

WEST↗

DOE OSTI2022

Metal–Organic Framework Integrating Ionic Framework and Bimetallic Coupling Effect for Highly Efficient Oxygen Evolution Reaction

Metal–organic frameworks (MOFs) are recognized as promising electrocatalysts for the oxygen evolution reaction (OER) because of their permanent porosity and rich architectural diversity; however, ionic MOFs enabling fast ions exchange during OER are rarely explored. Here, an ionic MOF (Ni-btz) constructed with an azolate ligand is selected, and continuous 3D bimetallic MOF (NiFe-btz) films deriving from high-degree intergrowth of microsized MOFs particles are fabricated. The as-prepared NiFe-btz/NF-OH electrode exhibits excellent OER performance with a low overpotential of 239 mV at 10 mA cm –2 under alkaline condition. The OER charge transfer process and bimetallic coupling effect in ionic NiFe-btz are probed by density functional theory calculations and confirmed via X-ray photoelectron spectroscopy and in situ Raman measurements. The partial density of states of NiFe-btz indicates that the main contribution for electron density around the Fermi level is from Cl ions clarifying the profitable impact of ionic MOF framework. This work systematically demonstrates the relationship of electronic structure and OER activity in ionic, bimetallic MOFs and expands the scope of 3D MOF films for efficient OER.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Observation and analysis of lower-hybrid-current-drive density limit in EAST

Lower hybrid current drive (LHCD) experiments with line-averaged density up to ~5.1 × 10 19 m –3 were performed in EAST L-mode plasmas. When the line-averaged density rises above a critical value, the hard x-ray (HXR) emission falls to the noise level, indicating that the LHCD density limit is encountered. The experimental results show that the LHCD density limit can be increased with higher wave source frequency (ƒ 0 ) and higher magnetic field (B t ). Although a higher LHCD density limit is obtained by a higher magnetic field for both 2.45 GHz and 4.6 GHz waves, the results show a stronger dependence on the magnetic field for the 4.6 GHz case. Analysis suggests that, for normal operation with a relatively low magnetic field (1.6 T $\leqslant$ B t $\leqslant$ 2.5 T) on EAST, the dominant mechanisms responsible for the LHCD density limit are different between the 2.45 GHz and 4.6 GHz waves. The wave accessibility plays a more significant role during 4.6 GHz LHCD experiments, while parasitic losses due to parametric decay instability (PDIs) dominate the accessibility issue in the 2.45 GHz case. Collisional loss in the scrape-off layer (SOL) may explain the 4.6 GHz result when combined with the accessibility limit at high density and low temperature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

High-dimensional and permutation invariant anomaly detection

Methods for anomaly detection of new physics processes are often limited to low-dimensional spaces due to the difficulty of learning high-dimensional probability densities. Particularly at the constituent level, incorporating desirable properties such as permutation invariance and variable-length inputs becomes difficult within popular density estimation methods. In this work, we introduce a permutation-invariant density estimator for particle physics data based on diffusion models, specifically designed to handle variable-length inputs. We demonstrate the efficacy of our methodology by utilizing the learned density as a permutation-invariant anomaly detection score, effectively identifying jets with low likelihood under the background-only hypothesis. To validate our density estimation method, we investigate the ratio of learned densities and compare to those obtained by a supervised classification algorithm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗