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DOE OSTI2025

Coupled momentum balance and phase-field solver with fenicsx module

Code solves momentum balance and phase-field equations simultaneously. The differential equations are solved on a discretized domain with appropriate boundary and initial conditions using finite element method. Primary purpose of the code is to simulate brittle fracture under dynamic loading. Constitutive equations are that of linear elasticity with degradation of stress due to fracture. Small strain formulation is used.

Zecevic, Milovan↗

DOE OSTI2024

Geophysical Signatures of Crack Network Coalescence in Rocks at Multiple Length Scales

The main goal of the research project was to identify the geophysical signatures of fracture growth in natural rocks by utilizing novel geophysical techniques. The research objectives were to (a) investigate the potential for geophysical methods to determine when cracks initiate, the types and locations of propagated cracks, and the coalescence of networks of cracks in natural rocks at multiple scales, (b) determine how damage at the microscale evolved into damage at the macroscale and then link the microscopic and macroscopic observations, (c) quantify crack coalescence in rocks under realistic stress conditions using coupled mechanical-geophysical-optical visualization, and (d) identify the precursors in geophysical signals to crack coalescence. The following research thrusts were explored to achieve the research objectives: (1) uniaxial compression testing of rock specimens with and without a set of pre‐existing flaws and (2) triaxial compression testing of natural rock specimens. These thrusts allowed for exploring fracturing in rocks under realistic in situ environments and at multiple scales. This project provided educational opportunities for nine graduate and undergraduate students and resulted in 27 peer-reviewed publications. This first research thrust focused on investigating the micromechanics of fractures in rocks through uniaxial compression testing combined with advanced geophysical and imaging techniques, specifically acoustic emission (AE) monitoring, ultrasonic imaging, and 2-dimensional Digital Image Correlation (2D-DIC). By examining damage processes under time-independent and time-dependent loading conditions, insights into damage localization, crack initiation, and fracturing mechanisms were gained. It was observed that the AE signals and the strain-based measurements directly reflect the state of damage in the rock specimen and could be used to identify the cracking levels, such as the crack initiation (CI) and crack damage (CD), and the mode of deformation. A novel calibration apparatus was developed to enhance the accuracy of AE sensors, allowing for the estimation of key parameters such as magnitude, source dimension, stress drop, and radiated seismic energy associated with the fractures. The findings highlighted significant variations in the temporal evolution of AE source parameters during the primary, secondary, and tertiary stages of creep, identifying tensile cracking as the primary deformation mode. The second research thrust focused on enhancing the understanding of fracturing processes in natural rocks through triaxial compression testing, real-time AE monitoring, and ultrasonic monitoring. We investigated the impact of various factors such as fracture propagation regimes, injection parameters, rock types, and pre-existing conditions on the hydraulic fracture (HF) behavior using scaled true-triaxially loaded specimens of Barre granite and Lyons sandstone. Custom sensor housing facilitated concurrent active and passive monitoring to analyze hydro-mechanical responses and microseismicity associated with different HF scenarios. A coupled investigation of passive microseismicity and active signal attributes permitted a detailed comprehension of the various HF processes (aseismic deformation, fracture initiation and propagation, fluid permeation, and leak-off) and their dependence on the specific rock type. The findings of this research demonstrated the effectiveness of AE monitoring techniques in providing valuable insights into the impact of various factors on the behavior and dynamics of HF processes. The advancements in monitoring techniques, offering a more thorough and precise approach, represent a significant step towards optimizing HF practices and ensuring sustainable resource extraction.

58 GEOSCIENCES↗

DOE OSTI2025

Scrambling Dynamics with Imperfections in a Solvable Model

We study how probes of quantum scrambling dynamics respond to two kinds of imperfections -- unequal forward and backward evolutions and decoherence -- in a solvable Brownian circuit model. We calculate a ``renormalized'' out-of-time-order correlator (ROTOC) in the model with $N$ qubits, and we show that the circuit-averaged ROTOC is controlled by an effective probability distribution in operator weight space which obeys a system of $N$ non-linear equations of motion. These equations can be easily solved numerically for large system sizes which are beyond the reach of exact methods. Moreover, for an operator initially concentrated on weight one $w_0=1$, we provide an exact solution to the equations in the thermodynamic limit of many qubits that is valid for all times, all non-vanishing perturbation strengths $p\gtrsim 1/\sqrt{N}$, and all decoherence strengths. We also show that a generic initial condition $w_0 >1$ leads to a metastable state that eventually collapses to the $w_0=1$ case after a lifetime $\sim \log(N/w_0)$. Our results highlight situations where it is still possible to extract the unperturbed chaos exponent even in the presence of imperfections, and we comment on the applications of our results to existing experiments with nuclear spins and to future scrambling experiments.

FOS: Physical sciences↗

DOE OSTI2025

DETERMINATION OF THE SOLID-STATE RESISTANCE-WELDABILITY OF ADDITIVELY MANUFACTURED 304L STAINLESS STEEL

Additive manufacturing of pressure-containing boundaries is of interest to numerous industries, so a project was initiated to develop several different methods to join and weld additively manufactured materials. The approach investigated in this study was a low energy, solid state spot weld. This general approach has been routinely used for conventionally prepared tubing and is now being expanded to additively manufactured components. Additively manufactured 304L stainless steel sheets, semi-tubes, and tubes were resistance spot welded and compared to comparable welds in conventionally manufactured tubing. Radiographic computed tomography and metallography were used to evaluate the suitability of the welds using three criteria: weld closure length, thickness, and width. All additively manufactured test welds closely matched the conventional tubing for these criteria

additive manufacturing↗

DOE OSTI2025

Initial Design Curves for Alloy 709 for an Improved Creep-fatigue Design Method

Creep-fatigue (CF) interaction damage is the primary damage mode for high-temperature structural components subjected to cyclic loading. Over the past several decades, researchers within the American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel Code (BPVC), Section III, Division 5, have focused on developing elevated temperature code rules to ensure conservative structural designs that mitigate CF failure in high-temperature reactors. The existing CF evaluation methodologies in the Code are based on the creep and fatigue damage diagram approach, which is complex and often excessively conservative. The alternative CF evaluation approach proposed here is intended to significantly simplify the evaluation procedure while reducing conservatism in high-temperature component design analysis. This alternative CF evaluation method integrates the elastic–perfectly plastic (EPP) analysis approach with the simplified model test (SMT) CF design concept, leveraging the advantages of both methods. This report presents the preliminary analysis and the approach for developing CF design curves for Alloy 709, utilizing fatigue and CF data generated for the 100,000-hr Code Case to support its qualification to ASME Section III, Division 5 for Class A construction of high temperature reactors. This study is to support the incorporation of Alloy 709 in this alternative CF evaluation method. Recommendations for the remaining work needed to complete the effort are also provided.

36 MATERIALS SCIENCE↗

DOE OSTI2024

New Advances in Optical Stochastic Cooling

Recently, Optical Stochastic Cooling (OSC) became the first demonstrated method for ultra-high-bandwidth stochastic cooling. The initial experiments at Fermilab’s IOTA ring explored the essential physics of the method and demonstrated cooling, heating and manipulation of beams and single particles. Having been validated in practice, with continued development, OSC carries the potential for dramatic advances in the state-of-the-art performance and flexibility for beam cooling and control. The ongoing program at Fermilab is now focused on the development of an OSC system that includes high-gain optical amplification, which promises a two-order-of-magnitude increase in the strength of the OSC force. In this talk, we briefly review the results of the initial experimental campaign, describe the status of the conceptual and hardware designs for the amplified OSC system, report initial experimental results of our high-gain amplifier development, and explore near-term operational plans and use cases.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

The Optical Stochastic Cooling Program at Fermilab

Recently, Optical Stochastic Cooling (OSC) became the first demonstrated method for ultra-high-bandwidth stochastic cooling. The initial experiments at Fermilab’s IOTA ring explored the essential physics of the method and demonstrated cooling, heating and manipulation of beams and single particles. Having been validated in practice, with continued development, OSC carries the potential for dramatic advances in the state-of-the-art performance and flexibility for beam cooling and control. The ongoing program at Fermilab is now focused on the development of an OSC system that includes high-gain optical amplification, which promises a two-order-of-magnitude increase in the strength of the OSC force. Here we review the progress and plans for the amplified OSC program. This includes detailed lattice designs and tracking simulations for the various experimental configurations, designs and status for the various hardware systems, and near-term operational plans and use cases.

Jarvis, J. [Fermilab]↗

DOE OSTI2024

A preliminary investigation into the feasibility of laser ablation U–Pb isotope ratio measurement via all‐faraday cup detection with 10 11 ‐ and 10 13 ‐Ω amplifiers on the Neoma multicollector‐inductively coupled plasma‐mass spectrometer

Rationale Signal detection for uranium–lead (U–Pb) dating of zircon is typically performed via ion counters. Here, we develop a preliminary understanding of the strengths and limitations of faraday‐cup‐based detection. Methods A suite of zircon reference materials and the NIST‐610 glass were sampled using laser ablation followed by U–Pb isotope ratio measurement on a Neoma multicollector‐inductively coupled plasma‐mass spectrometer. Results We were able to produce geologically accurate 207 Pb/ 206 Pb, 206 Pb/ 238 U, and 207 Pb/ 235 U ratios for the NIST‐610 glass and the zircon standards, with ages ranging from ~2.5 Ga to ~337 Ma (TanBrown A, Oracle, 91550, Mud Tank, Temora, and Plešovice). Two of the younger zircon standards examined (94‐35, ~55.6 Ma, and Fish Canyon, 28.6 Ma) yielded accurate 206 Pb/ 238 U but not 207 Pb/ 235 U or 207 Pb/ 206 Pb ratios, whereas the youngest zircon standard (Penglai, ~4.4 Ma) failed for all three ratios of interest. The accuracy and precision of the all‐faraday method are directly tied to signal intensity, with reliable data capable of being produced even when both isotopes in a ratio have signals below ~0.001 V (equivalent to ~62 500 cps on an ion counter). Conclusion The all‐faraday cup multicollection method provides sufficient sensitivity to obtain geologically meaningful U–Pb data, with possible advantages being that laser pit depth‐dependent changes in the observed interelemental fractionation behavior may be easier to correct using a static collector configuration compared to when the ion beam is swept across a single detector while also removing the need for an interdetector‐type calibration. Further work is needed to refine the all‐faraday cup method (e.g., application of background subtraction and common Pb corrections, outlier removal, and interelement as well as down‐hole fractionation corrections), but our initial results demonstrate that the faraday detector method has sufficient sensitivity to warrant further study.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

Stability analysis of the Eulerian–Lagrangian finite volume methods for nonlinear hyperbolic equations in one space dimension

In this paper, we construct a novel Eulerian–Lagrangian finite volume (ELFV) method for nonlinear scalar hyperbolic equations in one space dimension. It is well known that the exact solutions to such problems may contain shocks though the initial conditions are smooth, and direct numerical methods may suffer from restricted time step sizes. To relieve the restriction, we propose an ELFV method, where the space-time domain was separated by the partition lines originated from the cell interfaces whose slopes are obtained following the Rakine–Hugoniot junmp condition. Unfortunately, to avoid the intersection of the partition lines, the time step sizes are still limited. To fix this gap, we detect effective troubled cells (ETCs) and carefully design the influence region of each ETC, within which the partitioned space-time regions are merged together to form a new one. Then with the new partition of the space-time domain, we theoretically prove that the proposed first-order scheme with Euler forward time discretization is total-variation-diminishing and maximum-principle-preserving with at least twice larger time step constraints than the classical first order Eulerian method for Burgers’ equation. Numerical experiments verify the optimality of the designed time step sizes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Fast baryonic field painting for Sunyaev-Zel’dovich analyses: Transfer function vs hybrid effective field theory

Here, we present two approaches for “painting” baryonic properties relevant to the Sunyaev-Zel’dovich (SZ) effect—optical depth and Compton-y—onto three-dimensional N-body simulations, using the MillenniumTNG suite as a benchmark. The goal of these methods is to produce fast and accurate reconstruction methods to aid future analyses of baryonic feedback using the SZ effect. The first approach employs a Gaussian process emulator to model the SZ quantities via a transfer function, while the second utilizes hybrid effective field theory (HEFT) to reproduce these quantities within the simulation. Our analysis involves comparing both methods to the true MillenniumTNG optical depth and Compton-y fields using several metrics, including the cross-correlation coefficient, power spectrum, and power spectrum error. Additionally, we assess how well the reconstructed fields correlate with dark matter haloes across various mass thresholds. The results indicate that the transfer function method yields more accurate reconstructions for fields with initially high correlations (r ≈ 1), such as between the optical depth and dark matter fields. Conversely, the HEFT-based approach proves more effective in enhancing correlations for fields with weaker initial correlations (r ∼ 0.5), such as between the Compton-y and dark matter fields. Lastly, we discuss extensions of our methods to improve the reconstruction performance at the field level.

Liu, R. Henry [University of California, Berkeley,↗

DOE OSTI2024

Photoluminescence Probes Ion Insertion into Amorphous and Crystalline Regions of Organic Mixed Conductors

Abstract Organic mixed ionic‐electronic conductors (OMIECs) have emerged as promising materials for a wide range of next‐generation technologies, including bioelectronics and neuromorphic computing. The performance of these materials depends on the transport of ions through the polycrystalline polymer matrix as well as how the distribution of ions and polarons in crystalline and amorphous regions impacts electronic transport. However, it is often challenging to distinguish whether ions enter crystalline or amorphous regions. In this work, steady‐state and time‐resolved photoluminescence (PL) spectroelectrochemistry is used to probe initial ion insertion in crystalline and amorphous regions of the OMIEC material poly(3‐[2‐[2‐(2‐methoxyethoxy)ethoxy]ethyl]thiophene ‐2,5‐diyl) (P3MEEET) as a function of applied voltage. It is found that PL spectroelectrochemistry reports on the initial stages of electrochemical doping through the quenching of PL emission. By distinguishing between amorphous and crystalline contributions to the PL spectrum, ion insertion in crystalline and amorphous regions as a function of voltage is tracked. It is found that PL spectroelectrochemistry is much more sensitive to the initial injection of ions than complementary methods, highlighting its potential as a sensitive tool for interrogating ion injection in OMIECs.

Collins, Garrett W.↗

DOE OSTI2026

Nature of transonic sub-Alfvénic turbulence and density fluctuations in the near-Sun solar wind

Context. Recent Parker Solar Probe (PSP) measurements have revealed that solar wind (SW) turbulence transits from a subsonic to a transonic regime near the Sun, while remaining sub-Alfvénic. These observations call for a revision of the existing SW models, where turbulence is considered to be both subsonic and sub-Alfvénic. Aims. In this work, we introduce a new magnetohydrodynamic (MHD) model of transonic sub-Alfvénic turbulence (TsAT). Methods. We used 3D MHD simulations initialized with parameters measured by PSP to investigate the properties of the new near-Sun SW transonic turbulent regime. We then derived a reduced set of MHD equations in the transonic sub-Alfvénic limit to interpret our numerical results. Results. Our TsAT model shows that turbulence is effectively nearly incompressible (NI) and has a 2D + slab (quasi-2D) geometry not only in the subsonic limit, but also in the transonic regime, as long as it remains sub-Alfvénic, a condition essentially enforced everywhere in the heliosphere by the strong local magnetic field. These predictions are consistent with 3D MHD simulations, showing that transonic turbulence is dominated by low-frequency quasi-2D incompressible structures, while compressible fluctuations are a minor component corresponding to low-frequency slow modes and high-frequency fast modes. Conclusions. Our new TsAT model extends existing NI theories of turbulence, and is potentially relevant for the theoretical and numerical modeling of space and astrophysical plasmas, including the near-Sun SW, the solar corona, and the interstellar medium.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Accumulation of trace elements in soil and fauna within a site historically contaminated with coal combustion residues

Legacy contaminants tied to energy production are a worldwide concern. Coal combustion residues (CCRs) contain high concentrations of potentially toxic trace elements such as arsenic (As), mercury (Hg), and selenium (Se), which can persist for decades after initial contamination. Coal combustion residue disposal methods, including aquatic settling basins and landfills, can facilitate environmental exposure through intentional and accidental releases. Wildlife exposed to CCRs can experience numerous deleterious effects, such as on development, reproduction, and survival. In the current study, we quantified and compared concentrations of As, Hg, Se, and strontium (Sr) within soils and target fauna (three vertebrate and three invertebrate taxa) from a CCR-contaminated site and a reference site within the U.S. Department of Energy’s Savannah River Site, South Carolina, United States. Our objectives were to (1) compare current concentrations of tested elements in soil and resident fauna to levels from our reference site, (2) assess natural attenuation of elements in soils by comparing current concentrations to historic levels, and (3) evaluate the biomagnification potential of the elements measured via body burden and trophic position correlations among fauna. Here, element concentrations were higher in contaminated soils than reference soils; however, concentrations in 2022 were unchanged from concentrations measured in 2003, suggesting no natural attenuation of tested elements. Additionally, target fauna had elevated As, Se, and Sr levels in comparison to reference samples. A positive correlation was observed in southern toads between Sr concentrations and trophic position, as assessed by nitrogen stable isotope ratios, suggesting potential for biomagnification of Sr within our study system. Collectively, our results demonstrate that legacy contaminants are still present and bioaccumulate in a diversity of taxa in a CCR-contaminated site that has not received effluents in more than 50 years, suggesting monitoring programs in CCR-contaminated sites should be maintained long term in the absence of remediation.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

DOE OSTI2025

Multiscale Explanation of the Missing Gallium Vacancy in Gallium Arsenide

Irradiation of gallium arsenide (GaAs) produces immobile vacancies and mobile interstitials. Yet, after decades of experimental investigation, the immobile Ga vacancy continues to evade detection, raising the question: where is the Ga vacancy? Static first-principles calculations predict a Ga vacancy should be readily observed. We find that short-time dynamical evolution of primary defects is the key to explaining this conundrum. Using a dynamical multiscale atomistically informed device engineering (AIDE) method, we discover that during the initial displacement damage, the Ga vacancy (3-/2-) defect level pins the Fermi level near the midgap, producing oppositely charged vacancies and interstitials. Driven by Coulomb attraction, fast As interstitials preferentially annihilate Ga vacancies. The Ga vacancy population plummets below detectable limits—and the now unpinned Fermi level recovers—before being experimentally observed. This dynamical model solves the mystery of the missing Ga vacancy and reveals the importance of a multiscale approach to explore the dynamical chemical behavior in experimentally inaccessible short-time regimes.

Diaz, Leopoldo [Sandia National Laboratories (SNL-↗

DOE OSTI2026

Optimization performance, fidelity, and cost: SIAM VQE

This dataset contains files storing results from classically-simulated quantum subroutines within a dynamical mean-field theory workflow, and jupyter notebooks processing the data in these files to generate plots. The files store: (1) Results from variational quantum eigensolver (VQE) simulations searching for optimal parameters allowing parametrized quantum circuits to prepare approximations to ground states of different Anderson impurity models (AIMs) (2) Results from simulations of a quantum Lanczos algorithm (QLA) estimating the Lanczos coefficients defining the continued-fraction representation of an (AIM) Green’s function Description: Any file named vqe_gs_results* stores approximations to the ground state and energy of a given AIM estimated using three different methods: (1) Numerical diagonalization (2) Ideal VQE simulation (3) VQE simulation with sampling noise For each VQE simulations metadata about the optimization (optimization results plus number of quantum circuits that would have been executed on real hardware) is also stored. Any file named qla_dos_results* estimations for the Lanczos coefficients defining the Green’s function of an AIM. The stored estimations are achieved using different methods: (1) Numerical Lanczos algorithm from initial states obtained from numerical diagonalization (2) Simulated quantum Lanczos algorithm from initial states prepared from parametrized quantum circuits yielded by corresponding ideal and noisy VQE subroutines. The dataset is used and described in M. Karabin et al., "Quantum solver for single-impurity Anderson models with particle-hole symmetry", Phys. Rev. Research 8, 033066 (2026). DOI: https://doi.org/10.1103/7ys3-tl4l

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Reconstructing Richtmyer–Meshkov instabilities from noisy radiographs using low dimensional features and attention-based neural networks

We develop an ML-based approach for density reconstruction based on transformer neural networks. This approach is demonstrated in the setting of ICF-like double shell hydrodynamic simulations wherein the parameters related to material properties and initial conditions are varied. The new method can robustly recover the complex topologies given by the Richtmyer-Meshkoff instability (RMI) from a sequence of hydrodynamic features derived from radiographic images corrupted with blur, scatter, and noise. A noise model is developed to characterize errors in extracting features from synthetic radiographs of the simulated density field. The key component of the network is a transformer encoder that acts on a sequence of features extracted from noisy radiographs. This encoder includes numerous self-attention layers that act to learn temporal dependencies in the input sequences and increase the expressiveness of the model. This approach is shown to exhibit an excellent ability to accurately recover the RMI growth rates, despite the gas-metal interface being greatly obscured by radiographic noise. Our approach can be applied in a broad array of fields involving shock physics and material science.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Delta-Rice: A HDF5 Compression Plugin optimized for Digitized Detector Data

Delta-Rice is an HDF5 (The HDF Group et al., 2020) filter plugin that was developed to compress digitized detector signals recorded by the Nab experiment (Fry et al., 2019), a fundamental neutron physics experiment. This is a two-step process where incoming data is passed through a pre-processing filter and then compressed with Rice coding. A routine for determining the optimal pre-processing filter for a dataset is provided along with an example GPU deployment. When applied to data collected by the Nab data acquisition system, this method produced output files 29% their initial size, and was able to do so with an average read/write throughput in excess of 2 GB/s on a single CPU. Compared to the widely used Gzip compression routine, Delta-Rice reduces the file size by 33% more with over an order of magnitude increase in read/write throughput. Delta-Rice is available on CPU to users through the HDF5 library.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Quantum Sensing using Geometrical Phase in Qubit-Oscillator Systems

We present a quantum sensing protocol for coupled qubit-oscillator systems that surpasses the standard quantum limit (SQL) by exploiting a geometrical phase. The signal is encoded in the geometrical phase that is proportional to the area enclosed in oscillator phase space. This area is amplified through squeezing, enabling sensitivities beyond the SQL. Our method is independent of oscillator's initial state, amenable to sensing with high-temperature or logical error-corrected states. The protocol shows robustness to qubit Markovian noise and preserves its state-independence, underscoring its practicality for next-generation quantum metrology. We demonstrate application to force sensing beyond the SQL in longitudinally coupled systems, and to high-precision measurements of couplings and pulse calibration surpassing SQL in dispersively coupled circuit quantum electrodynamics (cQED) architectures.

Suri, Nishchay [LBNL, Berkeley]↗