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DOE OSTI2025

Hydrochlorination of Uranium Dioxide in a Molten Salt Mixture- Phase 2: Sparged Benchtop Reaction Vessel Experiment

In 2023, Metatomic® Inc., a South Carolina based company, was awarded a Gateway for Advanced Innovation in Nuclear (GAIN) research voucher for a proposed series of experiments aimed at demonstrating the viability of a spent nuclear fuel (SNF) recycling process patented by Metatomic Inc. For the GAIN voucher, Metatomic Inc. selected Savannah River National Laboratory (SRNL) as a partner in executing the proposed proof-of-concept experiments. This report outlines the proof-of-concept experiments performed by SRNL for Metatomic Inc. during Phase 2 (of 2) experimentation. Though Phase 1 provided evidence of successful hydrochlorination, Phase 2 highlighted the nuances and challenges associated with scaling the reaction. The target UCl 4 species generated by the hydrochlorination of UO 2 generates water, which consumes UCl 4 . Compared to the single datapoint obtained at the end of the Phase 1 experiments, data collected at multiple timepoints during Phase 2 experiments indicated a presumed maximum percent conversion of 23% for this system that is likely influenced by water generation. Engineering improvements might be able to increase the percent conversion, but not likely to the degree needed for successful implementation of the technology. Moisture also presents an issue for the Hastelloy C276 reaction vessel. Eventually, corrosion will compromise the integrity of the reaction vessel, and the corrosion products could potentially affect the hydrochlorination chemistry. The presence of corrosion products, which were not produced in the Phase 1 alumina crucible, can and have created challenges when analyzing samples.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

ARM Thermodynamic Cloud Phase (THERMOCLDPHASE) Value-Added Product Report

The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) User Facility’s Thermodynamic Cloud Phase (THERMOCLDPHASE) Value-Added Product (VAP) provides vertically resolved thermodynamic cloud phase classifications (Zhang and Levin 2024). This VAP applies the multi-sensor methodology introduced by Shupe (2007) to identify cloud phase at the pixel level as liquid, drizzle, liquid + drizzle, rain, ice, snow, or mixed-phase. In addition, the VAP determines the overall cloud layer phase—classified as liquid, mixed-phase, or ice—based on the fraction of ice-containing pixels within the entire layer.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Thermodynamics of Tritium Trapping by Point Defects in Intermetallic Al 12 (TM) 2.35 Aluminide Coating Phase

Density functional theory simulations have been carried out to investigate the potential for tritium trapping by metal vacancies in intermetallic Al 12 (TM) 2.35 phase (TM = Fe, Cr, and Ni) as function of temperature and tritium partial pressure. It was found that tritium could be favorably trapped by Fe and Ni vacancies and not favorably trapped by Al and Cr vacancies. However, due to the presence of partially occupied Al sites in bulk Al 12 (TM) 2.35 , leading to the approximate number of ~255 Al atoms in the unit cell, 86 sites were found energetically favorable to the creation of an Al vacancy. While adding a tritium atom in an Al vacancy is not energetically favorable, the tritiated defect still has a negative Gibbs free energy because the energy gain for creating an Al vacancy overcome the energy cost of adding the tritium species. Based on the calculated Gibbs free energy, the first tritiation of a metal vacancy, at conditions relevant to in-reactor operations, should be more favorable for Al, followed Fe, Ni, and Cr vacancies. By comparing the behavior of tritium in Al 12 (TM) 2.35 with previously studied Fe-Al coating phases (i.e., FeNiAl 5 , Fe 4 Al 13 , and Fe 2 Al 5.6 ), we found that there is a correlation between interstitial tritium solubility and the potential for vacancy trapping. The current trend suggests that if the insertion of an interstitial tritium cost more than 0.3 eV, then trapping by metal vacancies should be preferred. By combining the simulations results obtained to date, we noticed different trapping mechanisms of tritium in the Al coating. Tritium is mostly trapped by Fe and Ni vacancies in the outer Fe-Al coating phase Al 12 (TM) 2.35 while tritium should be preferentially trapped by Al and Fe vacancies for the inner Fe-Al coating phases (FeNiAl 5 , Fe 4 Al 13 , Fe 2 Al 5.6 ). Altogether, these studies show that tritium interacts differently with the various Fe-Al aluminide phases, they also suggest that tritium trapping and retention could be more efficient if metal defects are present and if the solubility of interstitial tritium in the different phases is low.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Enhanced HLW Glass Property-Composition Models – Phase 2

As a continuation of the Phase 1 HLW model development work as part of a phased approach to enhance and expand HLW glass property-composition models, additional data were collected for the HLW glass dataset and used to revise the models developed during Phase 1. These data are for glasses that are collectively referred to as ORP-2014 glasses. The sources of additional data for the Phase 2 work included: (i) actively designed glasses formulated to support various glass studies at VSL since the completion of Phase 1; and (ii) glasses from two statistically designed matrices to supplement the existing HLW compositional space. The Phase 2 matrix design was intended to augment and improve the coverage in the high aluminum region.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2026

Longitudinal Phase Space Tomography for the Booster Synchrotron

Efforts in the study of the longitudinal behavior of charged particles in the Fermilab Booster can be catalyzed with an image of the two-dimensional phase space distribution. In the past, tomography has been extensively employed in the reconstruction of the phase space in accelerators such as the Recycler at Fermilab and the Proton Synchrotron Booster at CERN. However, such a capability had yet to realize for the Fermilab Booster synchrotron. In this work, the first successful tomographic phase space reconstruction of a low-energy Booster bunch is presented along with validation metrics. A numerical turn-by-turn model of the longitudinal particle dynamics in the Booster has been implemented, which utilizes a fast, map-based particle transport algorithm. Using a sinogram generated from the Wall Current Monitor, the iterative reconstruction algorithm recovers a discretized image of the original phase space distribution at variable resolution. The reconstruction result shows low root-mean-square error and a rapid convergence toward the solution, providing strong evidence of accuracy. Future and ongoing work includes modeling high-energy bunches above transition and using tomography to infer certain machine parameters such as synchronous phase, peak gap voltage, and synchronous energy in addition to the phase space distribution.

Ebeid, Safi [Unlisted]↗

DOE OSTI2026

Longitudinal Phase Space Tomography for the Booster Synchrotron (Abstract Only)

Ebeid, Safi [Unlisted, US]↗

DOE OSTI2024

Size Dependence of the Tetragonal to Orthorhombic Phase Transition of Ammonia Borane in Nanoconfinement

We have investigated the thermodynamic property modification of ammonia borane via nanoconfinement. Two different mesoporous silica scaffolds, SBA-15 and MCM-41, were used to confine ammonia borane. Using in situ Raman spectroscopy, we examined how pore size influences the phase transition temperature from tetragonal (I4mm) to orthorhombic (Pmn21) for ammonia borane. In bulk ammonia borane, the phase transition occurs at around 217 K; however, confinement in SBA-15 (with ~8 nm pore sizes) reduces this temperature to approximately 195 K, while confinement in MCM-41 (with pore sizes of 2.1–2.7 nm) further lowers it to below 90 K. This suppression of the phase transition as a function of pore size has not been previously studied using Raman spectroscopy. The stability of the I4mm phase at a much lower temperature can be interpreted by incorporating the surface energy terms to the overall free energy of the system in a simple thermodynamic model, which leads to a significant increase in the surface energy when transitioning from the tetragonal phase to the orthorhombic phase.

Najiba, Shah↗

DOE OSTI2025

The DUNE Phase II Detectors

The international collaboration designing and constructing the Deep Underground Neutrino Experiment (DUNE) at the Long-Baseline Neutrino Facility (LBNF) has developed a two-phase strategy for the implementation of this leading-edge, large-scale science project. The 2023 report of the US Particle Physics Project Prioritization Panel (P5) reaffirmed this vision and strongly endorsed DUNE Phase I and Phase II, as did the previous European Strategy for Particle Physics. The construction of DUNE Phase I is well underway. DUNE Phase II consists of a third and fourth far detector module, an upgraded near detector complex, and an enhanced > 2 MW beam. The fourth FD module is conceived as a 'Module of Opportunity', aimed at supporting the core DUNE science program while also expanding the physics opportunities with more advanced technologies. The DUNE collaboration is submitting four main contributions to the 2026 Update of the European Strategy for Particle Physics process. This submission to the 'Detector instrumentation' stream focuses on technologies and R&D for the DUNE Phase II detectors. Additional inputs related to the DUNE science program, DUNE software and computing, and European contributions to Fermilab accelerator upgrades and facilities for the DUNE experiment, are also being submitted to other streams.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

Classifying thermodynamic cloud phase using machine learning models

Vertically resolved thermodynamic cloud-phase classifications are essential for studies of atmospheric cloud and precipitation processes. The Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) Thermodynamic Cloud Phase (THERMOCLDPHASE) value-added product (VAP) uses a multi-sensor approach to classify the thermodynamic cloud phase by combining lidar backscatter and depolarization, radar reflectivity, Doppler velocity, spectral width, microwave-radiometer-derived liquid water path, and radiosonde temperature measurements. The measured pixels are classified as ice, snow, mixed phase, liquid (cloud water), drizzle, rain, and liq_driz (liquid+drizzle). We use this product as the ground truth to train three machine learning (ML) models to predict the thermodynamic cloud phase from multi-sensor remote sensing measurements taken at the ARM North Slope of Alaska (NSA) observatory: a random forest (RF), a multi-layer perceptron (MLP), and a convolutional neural network (CNN) with a U-Net architecture. Evaluations against the outputs of the THERMOCLDPHASE VAP with 1 year of data show that the CNN outperforms the other two models, achieving the highest test accuracy, F1 score, and mean intersection over union (IOU). Analysis of ML confidence scores shows that ice, rain, and snow have higher confidence scores, followed by liquid, while mixed, drizzle, and liq_driz have lower scores. Feature importance analysis reveals that the mean Doppler velocity and vertically resolved temperature are the most influential data streams for ML thermodynamic cloud-phase predictions. Lidar measurements exhibit lower feature importance due to rapid signal attenuation caused by the frequent presence of persistent low-level clouds at the NSA site. The ML models' generalization capacity is further evaluated by applying them at another Arctic ARM site in Norway using data taken during the ARM Cold-Air Outbreaks in the Marine Boundary Layer Experiment (COMBLE) field campaign. The models demonstrated similar performance to that observed at the NSA site. Finally, we evaluate the ML models' response to simulated instrument outages and signal degradation and show that a CNN U-Net model trained with input channel dropouts performs better when input fields are missing.

ARM Aerial Facility↗

DOE OSTI2025

Master Oscillator and Phase Reference Line Design for the PIP-II Linac

The phase averaging reference line system provides the RF phase reference, LO and clock signals to the LLRF and other accelerator sub-systems. The PIP-II linac has RF systems at three frequencies - 162.5 MHz, 325 MHz and 650 MHz. A temperature-stabilized, low-phase-noise oscillator is used as the master oscillator. Phase reference signals at 162.5 MHz, 325 MHz, and 650 MHz, along with LO signals at 182.5 MHz, 345 MHz, 670 MHz and LLRF clocks at 1320 MHz and 1300 MHz, are generated in temperature-controlled RF modules at each frequency section. A phase reference from each module travels to the next section, where it is doubled to produce required frequencies. The reference also travels alongside the accelerating cavities in the tunnel, allowing cavity probe and reference cables to temperature track and reduce measurement errors from temperature changes or phase drift.

Syed, A. [Fermilab]↗

DOE OSTI2026

Impact of control signal phase noise on qubit fidelity

As qubit decoherence times are increased and readout technologies are improved, nonidealities in the drive signals, such as phase noise, are going to represent a growing limitation to the fidelity achievable at the end of complex control pulse sequencies. Here we study the impact on fidelity of phase noise affecting reference oscillators with the help of numerical simulations, which allow us to directly take into account the interaction between the phase fluctuations in the control signals and the evolution of the qubit state. Our method is based on the generation of phase noise realizations consistent with a given power spectral density, that are then applied to the pulse carrier in simulations, with Qiskit-Dynamics, of the qubit temporal evolution. By comparing the final state obtained at the end of a noisy pulse sequence with that in the ideal case and averaging over multiple noise realizations, we estimate the resulting degradation in fidelity, and exploiting an approximate analytical representation of a carrier affected by phase fluctuations, we discuss the contributions of the different spectral components of phase noise.

Barsotti, Agata [Pisa U.]↗

DOE OSTI2026

Longitudinal Phase Space Tomography for the Booster Synchrotron

Efforts in the study of the longitudinal behavior of charged particles in the Fermilab Booster can be catalyzed with an image of the two-dimensional phase space distribution. In the past, tomography had been employed in the reconstruction of the phase space in accelerators such as the Recycler at Fermilab and the Proton Synchrotron Booster at CERN. However, such a capability had yet to realize for the Fermilab Booster synchrotron. In this work, the first successful tomographic phase space reconstruction of a low-energy Booster bunch is presented along with validation metrics. A numerical turn-by-turn model of the longitudinal particle dynamics in the Booster has been implemented, which utilizes a fast, map-based particle transport algorithm. Using a sinogram generated from the Wall Current Monitor signal, the iterative reconstruction algorithm recovers a discretized image of the original phase space distribution at variable resolution. The reconstruction result shows low root-mean-square error and a rapid convergence toward the solution, providing strong evidence of accuracy. Future and ongoing work includes modeling high-energy bunches above transition and using tomography to infer certain machine parameters such as synchronous phase, peak gap voltage, and synchronous energy in addition to the phase space distribution.

Ebeid, Safi [Unlisted; Fermilab]↗

DOE OSTI2025

Exotic phases in finite-density ℤ 3 theories

Lattice ℤ 3 theories with complex actions share many key features with finite- density QCD including a sign problem and $\mathcal{CK}$ symmetry. Complex ℤ 3 spin and gauge models exhibit a generalized Kramers-Wannier duality mapping them onto chiral ℤ 3 spin and gauge models, which are simulatable with standard lattice methods in large regions of parameter space. The Migdal-Kadanoff real-space renormalization group (RG) preserves this duality, and we use it to compute the approximate phase diagram of both spin and gauge ℤ 3 models in dimensions one through four. Chiral ℤ 3 spin models are known to exhibit a Devil’s Flower phase structure, with inhomogeneous phases that can be thought of as ℤ 3 analogues of chiral spirals. Out of the large class of models we study, we find that only chiral spin models and their duals have a Devil’s Flower structure with an infinite set of inhomogeneous phases, a result we attribute to Elitzur’s theorem. We also find that different forms of the Migdal-Kadanoff RG produce different numbers of phases, a violation of the expectation for universal behavior from a real-space RG. We discuss extensions of our work to ℤ N models, SU(N) models and nonzero temperature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Computational simulation of asymmetric phase transformation in cracked Li₇La₃Zr₂O₁₂: Variant selection and chemo-mechanical implications

Coupling between microcracks and phase transformation in ion-conducting ceramics can jointly affect mechanical responses and ion transport. In this work we investigate the cubic-to-tetragonal phase transformation in Li₇La₃Zr₂O₁₂ in the presence of a microcrack under hydrostatic loading and quantify its implications for crack-tip stress concentration and Li-ion transport using phase-field and molecular dynamics simulations. The phase transformation exhibits a strong asymmetry between hydrostatic tension and compression. Under tension, the crack edge nucleates one tetragonal variant that amplifies the crack-tip stress intensity and promotes crack opening. Under compression, the crack tip nucleates a different tetragonal variant that enhances the stress-induced crack-closure tendency. Effective Li diffusivity analysis shows faster transport degradation under compression due to accelerated transformation kinetics, exposing a trade-off between mechanical stability and ionic conductivity. These results highlight the intertwined nature of cracking, phase transformation, and ionic transport in ion-conducting oxides and provide mechanistic insights into chemo-mechanical degradation of solid electrolytes.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Avoided Quantum Tricritical Point and Emergence of a Canted Magnetic Phase in LaCr 1 – x Fe x Sb 3

New phases or new phenomena are often observed near-zero temperature phase transitions. These new effects represent nature’s way of avoiding quantum critical phase transitions. Here, we look at the quantum tricritical point (QTCP), the special case where two transitions are driven to zero temperature at the same time. Unlike the case of quantum critical points, the avoidance of quantum tricritical points has yet to be demonstrated. Using chemical substitution and a magnetic field, we drive LaCrSb 3 toward a quantum tricritical point. For the first time near a QTCP, here we observe the emergence of a new magnetic phase and the avoidance of the QTCP via a first order phase transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Isostructural Phase Transition of Fe 2 ⁢O 3 under Laser Shock Compression

We present in situ x-ray diffraction and velocity measurements of Fe 2⁢ O 3 under laser shock compression at pressures between 38–122 GPa. None of the high-pressure phases reported by static compression studies were observed. Instead, we observed an isostructural phase transition from 𝛼−Fe 2⁢ O 3 to a new 𝛼′−Fe 2 ⁢O 3 phase at a pressure of 50–62 GPa. The 𝛼′−Fe 2⁢ O 3 phase differs from 𝛼−Fe 2 ⁢O 3 by an 11% volume drop and a different unit cell compressibility. We further observed a two-wave structure in the velocity profile, which can be related to an intermediate regime where both 𝛼 and 𝛼′ phases coexist. Furthermore, density functional theory calculations with a Hubbard parameter indicate that the observed unit cell volume drop can be associated with a spin transition following a magnetic collapse.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Chemomechanics in alloy phase stability

We describe a first-principles statistical mechanics method to calculate the free energies of crystalline alloys that depend on temperature, composition, and strain. The approach relies on an extension of the alloy cluster expansion to include an explicit dependence on homogeneous strain in addition to site occupation variables that track the degree of chemical ordering. The method is applied to the Si-Ge binary alloy and is used to calculate free energies that describe phase stability under arbitrary epitaxial constraints. We find that while the incoherent phase diagram (in which coexisting phases are not affected by coherency constraints) hosts a miscibility gap, coherent phase equilibrium predicts ordering and negative enthalpies of mixing. Instead of chemical instability, the chemomechanical free energy exhibits instabilities along directions that couple the composition of the alloy with a volumetric strain order parameter. Furthermore, this has fundamental implications for phase field models of spinodal decomposition as it indicates the importance of gradient energy coefficients that couple gradients in composition with gradients in strain.

Materials Science↗

DOE OSTI2025

Quasiaperiodic grain boundary phases of Σ⁢5 tilt grain boundaries in refractory metals

We report ground-state structures and phase transitions in Σ⁢5⁢[001] tilt grain boundaries (GBs) in body-centered-cubic (bcc) refractory metals Nb, Ta, Mo, and W. Σ⁢5 tilt GBs have been extensively investigated over the past several decades, with their ground-state structure—composed of kite-shaped structural units—previously thought to be well understood. By performing a rigorous GB structure search that optimizes the number of atoms in the boundary core, we predict different quasiaperiodic “split kite” phases analogous to those previously found in GBs in face-centered-cubic metals. Furthermore, our results suggest that complex aperiodic phases of GBs appear to be a general phenomenon, as validated through density functional theory calculations. Moreover, the atoms in the split kite phase demonstrate distinct collective diffusion dynamics. Phase-contrast image simulations of split kites show better agreement with experimental observations, offering an alternative explanation for previous microscopy results and motivating future atomically resolved imaging of the GB structure.

Body-centered cubic↗