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DOE OSTI2023

Quantum textures of the many-body wavefunctions in magic-angle graphene

Interactions among electrons create novel many-body quantum phases of matter with wavefunctions that often reflect electronic correlation effects, broken symmetries, and novel collective excitations. A wide range of quantum phases has been discovered in MATBG, including correlated insulating, unconventional superconducting, and magnetic topological phases. The lack of microscopic information, including precise knowledge of possible broken symmetries, has thus far hampered our understanding of MATBG's correlated phases. Here we use high-resolution scanning tunneling microscopy to directly probe the wavefunctions of the correlated phases in MATBG. The squares of the wavefunctions of gapped phases, including those of the correlated insulators, pseudogap, and superconducting phases, show distinct patterns of broken symmetry with a √3 x √3 super-periodicity on the graphene atomic lattice that has a complex spatial dependence on the moiré superlattice scale. We introduce a symmetry-based analysis to describe our measurements of the wavefunctions of MATBG's correlated phases with a set of complex-valued local order parameters. For the correlated insulators in MATBG, at fillings of ±2 electrons per moiré unit cell relative to charge neutrality, we compare the observed quantum textures to those expected for proposed theoretical ground states. In typical MATBG devices, the textures of correlated insulators' wavefunctions closely match those of the theoretically proposed IKS order, while in ultra-low-strain samples our data has local symmetries like those of a T-IVC phase. Here, we also study the wavefunction of MATBG's superconducting state, revealing strong signatures of intervalley coherence that can only be distinguished from those of the insulator with our phase-sensitive measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Coupling between collective modes in the deformed 98 Zr nucleus: Insights from consistent HFB+QRPA calculations with the Gogny interaction

The Zirconium isotopes exhibit structural properties that present multiple challenges to nuclear theory. Investigations of the coupling present within isoscalar modes and within isovector modes are scarce but important for advancing our understanding of the microscopic picture of nuclei. To explore some of these underlying coupling features, and to test the predictive power of a state-of the-art nuclear structure approach, we provide a detailed analysis of the properties of 90,96,98Zr. This region includes a benchmarking case and offers insights into nuclear deformation phenomena. To investigate the coupling between collective modes in deformed nuclei, we focused our analysis on the ground and excited-state properties of these isotopes, employing a consistent approach with the axially-symmetric deformed Hartree-Fock-Bogoliubov (HFB) and the Quasiparticle Random Phase Approximation (QRPA) framework, both using the Gogny D1M force. This approach effectively describes both low-lying and giant-resonance states. We devoted special attention to the deformed 98Zr nucleus, where we confirm the existence of coupling between monopole and quadrupole excitations through the K π = 0 + QRPA components and demonstrate an analogous dipole-octupole coupling through the K π = 0 − and K π = 1 − components. Intrinsic transition densities and associ ated radial projections illustrate the coupling. Our work complements and extends earlier studies carried out using density-functional-based methods and notably, we included the complete Coulomb interaction also in the pairing fields, i.e. we treat terms exactly that are approximated in typical calculations that use the Gogny D1 and D2 interaction families.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Influence of Hyperfine Coupling Strain on Two-Dimensional ESEEM Spectra from I = 1/2 Nuclei

HYSCORE, a variant of two-dimensional ESEEM spectroscopy, is currently one of the most effective tools in high-resolution solid-state EPR spectroscopy. Our systematic studies of hydrogen bonds with semiquinones in 15 N-labeled proteins have previously provided us with an extensive collection of 15 N HYSCORE spectra produced by N–H…O nitrogen donors. Examination of these spectra has indicated in several cases lineshape distortions not described by available theoretical models. We were able to explain all observed artificial phenomena in the 15 N spectra of semiquinones considering a single mechanism—strain of the isotropic hyperfine interaction. In this review article, we introduce the HYSCORE experiment and the theoretical background for spectra of I = 1/2 nuclei in orientation-disordered samples. We then present a description of the observed lineshape distortions and an explanation of the hyperfine strain’s influence on the experimental spectra. In the final part of the article, we discuss (i) similar lineshape distortions found in previously published spectra from 15 N, 29 Si, 31 P, and 57 Fe nuclei that can be explained using the approach applied for the analysis of the 15 N spectra of semiquinones, and (ii) a recently published analysis of 31P spectra with a different type of lineshape distortion based on a more sophisticated method, where the strength of anisotropic coupling is correlated with the sign and value of the isotropic constant in different conformations of a Cu(II) complex.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2026

Spectral deconvolution without the deconvolution: Extracting temperature from x-ray Thomson scattering spectra without the source-and-instrument function

X-ray Thomson scattering (XRTS) probes the dynamic structure factor of the system, but the measured spectrum is broadened by the combined source-and-instrument function (SIF) of the setup. In order to extract properties such as temperature from an XRTS spectrum, the broadening by the SIF needs to be removed. Recent work [Dornheim et al. Nat. Commun. 13 , 7911 (2022)] has suggested that the SIF may be deconvolved using the two-sided Laplace transform. However, the extracted information can depend strongly on the shape of the input SIF, and the SIF is in practice challenging to measure accurately. Here, we propose an alternative approach: we demonstrate that considering ratios of Laplace-transformed XRTS spectra collected at different scattering angles is equivalent to performing the deconvolution, but without the need for explicit knowledge of the SIF. From these ratios, it is possible to directly extract the temperature from the scattering spectra, when the system is in thermal equilibrium. We find the method to be generally robust to spectral noise and physical differences between the spectrometers, and we explore situations in which the method breaks down. Furthermore, the fact that consistent temperatures can be extracted for systems in thermal equilibrium indicates that non-equilibrium effects could be identified by inconsistent temperatures of a few eV between the ratios of three or more scattering angles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Destructive Analysis of TRISO Particles: Crush/Burn/Leach Followed by Davies-Gray Titration and IDMS

The accurate accounting of nuclear materials is a cornerstone of international nuclear safeguards. One emerging challenge in this domain is the fabrication of TRIstructural ISOtropic (TRISO) particle fuels. Although these innovative fuel forms are critical for advanced reactor applications, their robust refractory ceramics and coating compositions present significant obstacles to destructive analysis (DA) methods. Ensuring full and quantitative recovery from these particles is essential for accurate mass accountancy. The current study was initiated to address these challenges, first by validating a previously established destructive method developed by Oak Ridge National Laboratory (ORNL) for the quantitative recovery of uranium from TRISO particles and then following that process with uranium content determination through isotope dilution mass spectrometry (IDMS) and Davies-Gray titration. This study expands on the scope of a digestive method that was developed under the Advanced Gas Reactor Fuel Development and Qualification program and is currently implemented in both the Coated Particle Fuel Development Laboratory and Irradiated Fuels Examination Laboratory at ORNL. The success of the previous Advanced Gas Reactor work relied on developing a DA method to evaluate the fabrication process and reactor experiments. The methodology described in this report was designed to rigorously investigate the efficacy of the crush/burn/leach sample preparation of TRISO particles; it aims to quantify uranium recovery while also assessing the effects of TRISO constituents (e.g., silicon and zirconium) on analytical precision and accuracy. By comparing the results from the titration method and IDMS, we sought to determine whether existing analytical procedures accepted by the International Atomic Energy Agency (IAEA) could be effectively translated to TRISO fuel forms. The team employed an approach that involved processing replicate TRISO samples, optimizing the milling (i.e., crushing) step and performing serial leaches. The elemental composition of the analytical samples was examined to prepare for interference studies in the second year of this project. The integration of gamma spectrometry to verify residual uranium activity further strengthened the validation. Statistical methods were applied to the collected data to evaluate the uncertainties arising from sampling, sample preparation and uranium quantification. These uncertainties were then compared to the IAEA’s international target values (ITVs). Additional data collected in upcoming project work will strengthen the uncertainty estimates. Ultimately, it is hoped that this project will contribute materially to the body of work related to characterization of TRISO based fuels for the purpose of material accountancy and its applications to international safeguards.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Chiral Spectroscopy of Nanostructures

Chirality is ubiquitous in the universe and in living creatures over detectable length scales from the subatomic to the galactic, as exemplified in the two extremes by subatomic particles (neutrinos) and spiral galaxies. Between them are living creatures that display multiple levels of chirality emerging from hierarchically assembled asymmetric building blocks. Not too far from the bottom of this pyramid are the foundational building blocks with chiral atomic centers on sp 3 carbon atoms exemplified by L-amino acids and D-sugars that are self-assembled into higher-order structures with increasing dimensions forming highly complex, amazingly functional, and energy-efficient living systems. The organization and materials employed in their construction inspired scientists to replicate complex living systems via the self-assembly of chiral components. Multiple studies pointed to unexpected and unique electromagnetic properties of chiral structures with nanoscale and microscale dimensions, including giant circular dichroism and collective circularly polarized scattering that their constituent units did not possess. To address the wide variety of chiral geometries observed in continuous materials, singular particles, and their complex systems, multiple analytic techniques are needed. Simultaneously, their spectroscopic properties create a pathway to multiple applications. For example, mirror-asymmetric vibrations at chiral centers formed by sp 3 carbon atoms lead to optical activity for the infrared (IR) wavelength regions. At the same time, understanding the optical activity in, for example, the IR region enables biomedical applications because multiple modalities of biomedical imaging and vibrational optical activity (VOA) of biomolecules are known for IR range. In turn, VOA can be realized in both absorption and emission modalities due to large magnetic transition moments, as vibrational circular dichroism (VCD) or Raman optical activity (ROA) spectroscopy. In addition to the VOA, in the range of longer wavelengths, lattice vibrational mode or phononic behavior occurs in chiral crystals and nanoassemblies, which can be readily detected by terahertz circular dichroism (TCD) spectroscopy. Meanwhile, chiral self-assembly can induce circularly polarized light emission (CPLE) regardless of the existence of chirality in coassembled fluorophores. The CPLE from self-assembled chiral materials is particularly interesting because the CPLE can originate from both circularly polarized luminescence and circularly polarized scattering (CPS). Furthermore, because self-assembled nanostructures often exhibit stronger optical activity than their building blocks owing to dimension and resonance effects, the optical activity of single assembled nanostructures can be investigated by using microscopic technology combined with chiral optics. Here, we describe the state of the art for spectroscopic methods for the comprehensive analysis of chiral nanomaterials at various photon wavelengths, addressed with special attention given to new tools emerging both for materials with self-organized hierarchical chirality and single-particle spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Solute effects upon dislocation motion and recovery in Mg alloys (Final Report)

The objective the research was to develop a firmer understanding of the interactions between substitutional solute atoms and dislocations within Mg alloys. These interactions govern the absolute and relative mobilities of various types of dislocations in Mg (e.g., basal < a>, non-basal < a>, and pyramidal < c+a>). Furthermore, they have an impact on dislocation recovery processes (e.g., cross-glide, climb, rearrangement, and annihilation). Ultimately, solute-dislocation interactions strongly impact a) strain hardening, b) strain rate sensitivity, c) plastic anisotropy of textured polycrystals, d) texture evolution, e) dislocation substructures evolution, and even f) recrystallization behavior. It is broadly known that Mg alloys exhibit poor low temperature formability. Since formability is largely governed by properties (a) – (c) in this list, it is critical to develop a better understanding of solute-dislocation interactions, if one hopes to improve the situation. While the theory of static solute strengthening is well developed, especially for alloys with face centered cubic (FCC) crystal structures, there are outstanding questions related to applications to hexagonal close packed (HCP) crystal structures and dynamic strain aging (DSA) in materials of various structures. DSA has far-reaching implications for metal formability and, in the case of Mg alloys, appears to correlate with the so-called rare-earth (RE) texture which has been shown to benefit formability. The Portevin-Le Chatelier (PLC) effect, and associated negative strain rate sensitivity, occur at higher temperatures (>100℃) in Mg alloys as compared with similar Al alloys, even though they have similar melting points and solute diffusivities. Our preliminary research has shown that modern, physics-based models of DSA can be tuned to describe the behavior of Mg alloys if a rather higher activation enthalpy is assumed for cross-core diffusivity. While this partially explains the delay in DSA to higher temperatures, it is also hypothesized that this delay is due in part to the intrinsically more thermally activated (rate sensitive) nature of non-basal < a> dislocation motion which is required for macroscopic flow of Mg alloys, whereas octahedral slip in many FCC metals like aluminum is essentially athermal at room temperature. It was originally proposed to employ a combination of in-situ diffraction-based experimental characterization to validate existing theory. It was envisioned to perform in-situ transmission electron microscopy (TEM) to assess individual dislocation behavior and in-situ high-energy X-ray diffraction (HEXRD) techniques which were showing great promise for elucidating collective dislocation behavior, 2 including recovery, especially if the contributions to various forms of diffraction peak broadening (𝜂𝜂,𝜔𝜔,and 2𝜃𝜃) can be effectively integrated. Finally, it was envisioned to perform discrete dislocation dynamics (DDD) modeling approaches to aide in the interpretation of both TEM and HEXRD experiments. In the end, mechanical tests were performed on more complex Mg alloys which exhibited evidence of dynamic strain aging, and this led to the establishment of another project. Mechanical test data obtained at McMaster University served as the basis of an assessment of the applicability of Bazinski’s “stress equivalence” theory of solute strengthening to polycrystalline alloys of Mg. Although we did not succeed in applying the approach to Mg alloys, we did develop expertise with the HEXRD approach using a BCC, β-Ti alloy and demonstrated numerous new capabilities that may be applied to any polycrystalline material in collaboration with researchers at CHESS and around the world: (1) assessment of details of the elastoplastic transition (yielding) using a combination of HEXRD and full-field polycrystal plasticity modeling, (2) the first-ever experimental observation of strong stress rotation within the individual grains of a polycrystalline material, and (3) a comprehensive analysis of the grain-level dislocation density evolution based upon diffraction peak broadening along 𝜂𝜂,𝜔𝜔,and 2𝜃𝜃 directions. This final aspect allowed us to confirm that dislocations were gliding on multiple plane types and not restricted to {110} type planes, and it also provided clues as to why some grains were unloading during straining, with surprising implications for our understanding of the effects of geometrically necessary dislocations (GNDs). Finally, graduate student, Mohammed Shabana, developed a MATLAB code which confirmed the conclusions of Prof. Catalin Picu (Rensallear Polytechnic Institute, RPI) regarding the effect of solute-trapped, forest dislocations on the breaking stress of Lomer lock junctions in FCC metal alloys. He applied the same anisotropic line-tension model to a variety of dislocation junction configurations and found an inconsistency in the widely cited results of Dupuy and Fivel regarding the Hirth Lock, and he outlined an approach to extend these finding to HCP Mg alloys that we are still pursuing with discretionary fundings at UVA.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Heat Loss Effects on Emissions in an NH 3 RRQL Combustor

Ammonia (NH 3 ) is a carbon-free energy carrier with an infrastructure for production, storage, and distribution. There is interest in direct NH 3 combustion, but managing pollutant emissions is a key challenge, particularly nitric oxides (NO x ) due to the fuel-bound nitrogen atom, nitrous oxide (N 2 O), which is a potent greenhouse gas, and unburned NH 3 , which is harmful to humans and the environment. Rich staged combustor concepts with extended primary residence times (τ res,primary ), like Rich-Relax- Quick-mix-Lean (RRQL), offer a viable pathway for direct NH 3 combustion with low levels of NO x formation. However, minimizing secondary emissions such as N 2 O and unburned NH 3 and hydrogen (H 2 ) remains a critical challenge. Prior atmospheric-pressure studies have demonstrated that RRQL operation with sufficiently long τ res,primary enables substantial NO x relaxation and promotes NH 3 cracking to H 2 , if heat losses from the relaxation stage are limited. However, the combined influence of elevated pressure and long residence time on RRQL performance has not been explored. The present work examines RRQL operation at pressures up to 5 bar and elevated τ res,primary . Exhaust measurements of NO x , NH 3 , and N 2 O are used to quantify the extent of NO x relaxation and NH 3 cracking under nonadiabatic conditions. To contextualize and quantify the effects of heat losses in the experimental data, chemical reactor networks (CRNs) incorporating prescribed heat loss rates are employed to assess the sensitivity of emissions to thermal losses in the relaxation stage. Collectively, the results demonstrate that management and quantification of heat losses are essential to preserve NO x relaxation and limit NH 3 and N 2 O emissions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Density functionals combined with van der Waals corrections for graphene adsorbed on layered materials

Standard density functionals like Perdew-Burke-Ernzerhof (PBE) or Strongly Constrained and Appropriately Normed (SCAN) need a correction to account for long-range van der Waals (vdW) interaction. The damped Zaremba-Kohn model (dZK) starts from a formula for the vdW interaction of a distant atom with a solid surface, both with known dielectric properties, damps this formula at short range, and then treats an adsorbed molecule or atomic layer as a collection of renormalized atoms. Here, we extend this model to graphene adsorbed on semiconducting layered materials [bulk graphite and hBN, and multilayer transition metal dichalcogenides (TMD)] by including the C 4 asymptotic term and multiple electrostatic image effects due to the two surfaces of the substrate slabs in the vdW calculations. The resulting SCAN-vdW-dZK and PBE-vdW-dZK give approximately the same results for the systems considered here, in agreement with available reference values. The predicted binding energies are roughly 25% lower than those from SCAN+rVV10 (revised Vydrov and Van Voorhis 2010), and ~15% lower than those from PBE+rVV10. Since SCAN+rVV10 usually overbinds, the predicted binding energies by SCAN-vdW-dZK and PBE-vdW-dZK are expected to be closer to the true values. The predicted equilibrium binding distances from SCAN-vdW-dZK and PBE-vdW-dZK are slightly larger (~ 0.1 Å) than those from SCAN+rVV10, and close to those from SCAN. The binding energy depends upon the number of substrate layers more strongly in vdW-dZK than in rVV10. The C 4 -term contributions can be 40% of the total vdW interactions, and the C 5 term contributes about 10%. The effects of images and the back surfaces of slabs can contribute about 4–10%. The vdW interaction energy power laws from the vdW-dZK model for graphene adsorbed on multilayer MoS 2 show slowly varying decay to the pairwise exponent –4 with increasing separation $\textit{D}$, very similar to those obtained from the random-phase approximation and renormalization group approaches by Ambrosetti et al. Both the PBE-vdW-dZK and SCAN-vdW-dZK give a greater increase in interlayer binding energy when the TMD substrate changes from monolayer to four-layer for the graphene/TMD adsorption systems. This is consistent with the relevant electron-energy-loss spectroscopy experimental results showing increased dielectric response from the substrate with increasing substrate layer number.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2004

The Investigation Of Carbon Contamination And Sputtering Effects Of Xenon Ion Thrusters

The Electro-Physics Branch of the NASA Glenn Research Center investigates the effect of atomic oxygen, environmental durability of high performance power materials and surfaces, and low earth orbit. One of its current projects involves the analysis of ion thrusters. Ion thrusters are devices that initiate a beam of ions to a target area. The type of ion thruster that I have been working with this Summer of 2004 emits positively charged Xenon (Xe(+)) atoms through two grids, the screen grid and the accelerator grid, after it enters an ionization chamber. Insulators are used to mechanically hold and separate these two grids. A propellant isolator, an instrument that closely resembles insulators, is placed in front of the ionization chamber. Both the insulator and isolator are made with a ceramic compound and filled with insulating beads. The main difference between the two devices is that the propellant isolator allows gas to flow through, in this case, the gas is Xe(+) and the insulators do not. In order to avoid carbon deposits and other contaminating chemicals to settle on the insulators and propellant isolator, a metal shadow shield is placed around them. These shadow shields function as a protectant and can be shaped in numerous configurations. Part of my job responsibility this summer is to investigate the effectiveness of different shadow shields that are utilized on three different ion engines: the NSTAR (NASA Solar Electric Propulsion Technology Application Readiness), JIMO (Jupiter Icy Moons Orbiter), and NEXIS (Nuclear Electric Xenon Ion System). Using calculus and other mathematical tactics, I was asked to find the total flux of carbon contamination that was able to pass the protectant shadow shield. I familiarized myself with the software program, MathCad2004, to help perform some mathematical computations such as complex integration. Another method of studying the probability of contamination is by experimental simulation. After attaining the precise parameters of the actual shadow shields, I created replicas of three types of shadow shielding to be used to undergo testing. It will be placed in a machine that produces carbon atoms at a high temperature of 200 C. or beam is aimed at a targeted material. As a result of this collision, atoms and other particles are ejected out of the target surface. Another part of my internship consisted of research on sputter ejection, or the angle distribution of sputtered material. This research entailed finding the past results of sputter ejection investigation as well as creating another type of mock simulation. Other minor projects include calculating the path of Xe(+) gas through the insulating beads of the isolators and assisting my mentor in collecting data for his paper for the Joint Propulsion Conference & Exhibit to be held July 11-14,2004 in Fort Lauderdale, Florida.

Prak, Moline K.↗

DOE OSTI2025

Exploiting 20 Ne Isotopes for Precision Characterizations of Collectivity in Small Systems

Whether or not femto-scale droplets of quark-gluon plasma (QGP) are formed in so-called small systems at high-energy colliders is a pressing question in the phenomenology of the strong interaction. For proton-proton or proton-nucleus collisions the answer is inconclusive due to the large theoretical uncertainties plaguing the description of these processes. While upcoming data on collisions of 16 O nuclei may mitigate these uncertainties in the near future, here we demonstrate the unique possibilities offered by complementing 16 O + 16 O data with collisions of 20 Ne ions. We couple both nuclear lattice effective field theory (NLEFT) and projected generator coordinate method (PGCM) ab initio descriptions of the structure of 20 Ne and 16 O to hydrodynamic simulations of 16 O + 16 O and 20 Ne + 20 Ne collisions at high energy. We isolate the imprints of the bowling-pin shape of 20 Ne on the collective flow of hadrons, which can be used to perform quantitative tests of the hydrodynamic QGP paradigm. In particular, we predict that the elliptic flow of 20 Ne + 20 Ne collisions is enhanced by as much as 1.174⁢(8) stat ⁢(31) syst for NLEFT and 1.139⁢(6) stat ⁢(39) syst for PGCM relative to 16 O + 16 O collisions for the 1% most central events. At the same time, theoretical uncertainties largely cancel when studying relative variations of observables between two systems. This demonstrates a method based on experiments with two light-ion species for precision characterizations of the collective dynamics and its emergence in a small system.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

ATOMIC Simulations and Experimental Data for CaCO3 Mixtures

This data consists of simulations and experimental measurements of laser-induced breakdown spectroscopy (LIBS). The simulations are produced by ATOMIC, a general purpose plasma modeling and kinetics code that has been designed to compute emission (or absorption) spectra from plasmas [1] and are used to develop a statistical characterization of matrix effects. Our overall suite of simulations includes contains several sets of simulations: training and validation sets of simulations for three and four element mixtures of calcium, carbon, oxygen, and nitrogen (included to account for atmosphere) along with simulations of the individual elements. The 4-element simulations include the mixture of all four elements mentioned and for each of the four individual elements. The 3-element simulations include output for the mixture of calcium, carbon, oxygen and for these three individual elements. The training data were produced using a 600-run design, shown in Figure 1, that varies input parameters temperature (T), electron density (Ne), and proportion of the elements calcium, carbon, oxygen, and nitrogen (Ca; C; O; N) for the 4 element output. The 3-element output includes all parameters except for the proportion of nitrogen. The element proportions (all the variables but T and Ne) sum to one and are unused in the single-element simulations. The validation data was produced with a 80-run design shown in Figure 2. The training and validation simulation outputs for the 4-element simulations for the mixture and for the single element calcium are shown as sample simulations in Figures 3 and 4 respectively. The simulations produce spectra over a range of 190nm - 950nm that roughly mimics the range collected by the SciAps Z-300 LIBS instrument that was used for the experimental data. The measured spectra for a CaCO3 (which may include contribution from Earth's atmosphere) in the experiment is shown in in Figure 5. All files are kept in directories whose names indicate the elemental composition (CaCO3, Ca, C, O, or N), number of elements (3 or 4), and purpose (training, which is not labeled in the file name, or validation) with file names numbered to indicate the line in the design files used to produce the simulation. The designs are provided as text files with names indicating their purpose. The experimental data is provided as a CSV file. [1] J Colgan, EJ Judge, DP Kilcrease, and JE Barefield II. Ab-initio modeling of an iron laser-induced plasma: Comparison between theoretical and experimental atomic emission spectra. Spectrochimica Acta Part B: Atomic Spectroscopy, 97:65{73}, 2014.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

$$\alpha $$-event characterization and rejection in point-contact HPGe detectors

Abstract P-type point contact (PPC) HPGe detectors are a leading technology for rare event searches due to their excellent energy resolution, low thresholds, and multi-site event rejection capabilities. We have characterized a PPC detector’s response to $$\alpha $$ α particles incident on the sensitive passivated and p $$^+$$ + surfaces, a previously poorly-understood source of background. The detector studied is identical to those in the Majorana Demonstrator experiment, a search for neutrinoless double-beta decay ( $$0\nu \beta \beta $$ 0 ν β β ) in $$^{76}$$ 76 Ge. $$\alpha $$ α decays on most of the passivated surface exhibit significant energy loss due to charge trapping, with waveforms exhibiting a delayed charge recovery (DCR) signature caused by the slow collection of a fraction of the trapped charge. The DCR is found to be complementary to existing methods of $$\alpha $$ α identification, reliably identifying $$\alpha $$ α background events on the passivated surface of the detector. We demonstrate effective rejection of all surface $$\alpha $$ α events (to within statistical uncertainty) with a loss of only 0.2% of bulk events by combining the DCR discriminator with previously-used methods. The DCR discriminator has been used to reduce the background rate in the $$0\nu \beta \beta $$ 0 ν β β region of interest window by an order of magnitude in the Majorana Demonstrator and will be used in the upcoming LEGEND-200 experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Assessing high fidelity multi-component models to facilitate safeguards at Gas Centrifuge Enrichment Plants

We report that the International Atomic Energy Agency (IAEA) inspectors routinely carry out environmental sampling (ES) as a verification method. Collection of environmental swipe samples at various locations in Gas Centrifuge Enrichment Facilities (GCEPs) is an important process in detecting misuse of a declared facility and possibly the existence of undeclared nuclear material. These samples are measured for isotopic composition in uranium containing particles by Thermal Ionization Mass Spectrometry (TIMS) or Inductively Coupled Plasma Mass Spectrometry (ICP-MS). Even though ES is highly effective in detecting the absolute value of enrichments and their deviations from the declared values, it cannot explain the cause of those changes. Several potential explanations can serve as possibilities for particles detected above or other than the declared enrichment. These include normal and non-malicious events such as the design of the enrichment cascades, unintentional failures of the machines, or overshoot during startup of a cascade. It can also be the result of deliberate misuse by the facility operators. The primary objective of this work is to understand how these factors affect the enrichments produced by a cascade and quantify anticipated multi-isotopic concentrations for each case. The following methodology is employed to determine signatures at a particular facility. 1) Utilize a new two-dimensional multi-component diffusion code to obtain centrifuge performance data and use that information to design and perform cascade analysis. Compare and contrast the results with previous 1-D radially averaged solutions from the Pancake code. 2) Design a GCEP cascade with the production goal of 19.75% 235 U for each set of machine data above. Investigate two cascade scenarios that include enrichment of natural uranium (NU) feed to 19.75% 235U in a single cascade compared to a two-step process of NU to 5% and then 5% to 19.75%. 3) Simulate the intentional vs. unintentional off-normal scenarios in the cascades to assess the differences in isotopic concentrations. A non-ideal squared-off cascade model developed at the University of Virginia is used to calculate flow rates and isotopic concentrations of the process gas. The analysis is performed using the Rome machine model operated at 600 m/s rotor speed. The upper and lower bounds of normal and abnormal enrichments in a typical facility are used in conjunction with ES results to understand the root causes of such observations.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2026

Collection of fluorescence from an ion using trap-integrated photonics

Spontaneously emitted photons are entangled with the electronic and nuclear degrees of freedom of the emitting atom, so interference and measurement of these photons can entangle separate matter-based quantum systems as a resource for quantum information processing. Since confinement in a single-mode facilitates the photon interference needed for generating entanglement, the dipole emission patterns relevant in spontaneous emission present a mode-matching challenge. Current demonstrations rely on bulk photon-collection and manipulation optics that suffer from large component size and system-to-system variability—factors that impede scaling to the large numbers of entangled pairs needed for quantum information processing. To address these limitations, we demonstrate a collection method that enables passive phase stability, straightforward photonic manipulation, and intrinsic reproducibility. Specifically, we engineer a waveguide-integrated grating to couple photons emitted from a trapped ion into a single optical mode within a microfabricated ion-trap chip. Using the integrated collection optic, we characterize the collection efficiency, image the ion, and detect the ion’s quantum state. The integrated optic covers 2.18% of the solid angle and collects 1.97 ± 0.3% of the spontaneously emitted light incident on the grating for a total collection efficiency of 0.043% into a single-mode waveguide. This proof-of-principle demonstration lays the foundation for leveraging the inherent stability and reproducibility of integrated photonics to create, manipulate, and measure multipartite quantum states in arrays of quantum emitters.

Optical physics↗

DOE OSTI2021

Measurement of the branching fraction of the ${{B} ^0} {\rightarrow }{{D} ^+_{s}} {{\pi } ^-} $ decay

A branching fraction measurement of the ${{B} ^0} {\rightarrow }{{D} ^+_{s}} {{\pi } ^-} $ decay is presented using proton–proton collision data collected with the LHCb experiment, corresponding to an integrated luminosity of $5.0\,\text {fb} ^{-1} $ . The branching fraction is found to be ${\mathcal {B}} ({{B} ^0} {\rightarrow }{{D} ^+_{s}} {{\pi } ^-} ) =(19.4 \pm $ $1.8\pm 1.3 \pm 1.2)\times 10^{-6}$ , where the first uncertainty is statistical, the second systematic and the third is due to the uncertainty on the ${{B} ^0} {\rightarrow }{{D} ^-} {{\pi } ^+} $ , ${{D} ^+_{s}} {\rightarrow }{{K} ^+} {{K} ^-} {{\pi } ^+} $ and ${{D} ^-} {\rightarrow }{{K} ^+} {{\pi } ^-} {{\pi } ^-} $ branching fractions. This is the most precise single measurement of this quantity to date. As this decay proceeds through a single amplitude involving a $b{\rightarrow }u$ charged-current transition, the result provides information on non-factorisable strong interaction effects and the magnitude of the Cabibbo–Kobayashi–Maskawa matrix element $V_{ub}$ . Additionally, the collision energy dependence of the hadronisation-fraction ratio $f_s/f_d$ is measured through ${{\overline{B}} {}^0_{s}} {\rightarrow }{{D} ^+_{s}} {{\pi } ^-} $ and ${{B} ^0} {\rightarrow }{{D} ^-} {{\pi } ^+} $ decays.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Accelerating discoveries at DIII-D with the Integrated Research Infrastructure

DIII-D research is being accelerated by leveraging high performance computing (HPC) and data resources available through the National Energy Research Scientific Computing Center (NERSC) Superfacility initiative. As part of this initiative, a high-resolution, fully automated, whole discharge kinetic equilibrium reconstruction workflow was developed that runs at the NERSC for most DIII-D shots in under 20 min. This has eliminated a long-standing research barrier and opened the door to more sophisticated analyses, including plasma transport and stability. These capabilities would benefit from being automated and executed within the larger Department of Energy Advanced Scientific Computing Research program’s Integrated Research Infrastructure (IRI) framework. The goal of IRI is to empower researchers to meld DOE’s world-class research tools, infrastructure, and user facilities seamlessly and securely in novel ways to radically accelerate discovery and innovation. For transport, we are looking at producing flux matched profiles and also using particle tracing to predict fast ion heat deposition from neutral beam injection before a shot takes place. Our starting point for evaluating plasma stability focuses on the pedestal limits that must be navigated to achieve better confinement. This information is meant to help operators run more effective experiments, so it needs to be available rapidly inside the DIII-D control room. So far this has been achieved by ensuring the data is available with existing tools, but as more novel results are produced new visualization tools must be developed. In addition, all of the high-quality data we have generated has been collected into databases that can unlock even deeper insights. This has already been leveraged for model and code validation studies as well as for developing AI/ML surrogates. The workflows developed for this project are intended to serve as prototypes that can be replicated on other experiments and can be run to provide timely and essential information for ITER, as well as next stage fusion power plants.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

State of the art, gaps, and prospects in fusion materials theory and modelling

Advancing the theory and simulation of materials for fusion applications remains a key component of global roadmaps aimed at delivering much-needed fusion power. Especially as the drive for commercial application increases, prototypes must be designed against radiation damage before the relevant experimental data can be collected and cost reductions that are possible by testing materials in silico become even more important. Here, we summarise the state of the art as it emerged during the 7 th Fusion Materials Theory & Modelling Workshop that took place in 2024, with the aim to highlight present gaps and future directions for the fusion materials modelling community. Of particular interest were the effects of transmutations, chemical complexity with the development of novel alloys and interatomic potentials, advancements in modelling high-dose microstructures, comparison with experimental data and multiscale models for structural assessment relying on high-performance computing and virtual reality.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗