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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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DOE OSTI2025

Volcano‐like Activity Trends in Au@Pd Catalysts: The Role of Pd Loading and Nanoparticle Size

The addition of palladium (Pd) to preformed gold nanoparticles (Au NPs) enables the formation of core‐shell structures with enhanced catalytic performance in oxidation reactions. However, predicting the precise palladium content required to achieve maximum catalytic activity remains difficult based on current understanding. Herein, Pd was systematically introduced onto titania‐supported Au NPs (2, 6, and 10 nm) to evaluate their performance in benzyl alcohol oxidation. A volcano‐like trend in catalytic activity was observed, where activity increased with Pd addition, peaked, and then declined. The Pd loading required for maximum activity depended on Au NP size: ≈40 at% Pd/Au for 2.6 nm, ≈20 at% Pd/Au for 6.4 nm, and ≈12.5 at% Pd/Au for 10.6 nm. For Au NPs > 6 nm, peak activity aligned with monolayer Pd coverage, while for smaller NPs (2–3 nm), optimal Pd content was below monolayer predictions. X‐ray absorption spectroscopy revealed a core‐shell structure at low Pd content, but higher Pd loadings led to Pd diffusion into the Au core. This structural transformation likely caused activity decline, indicating that AuPd alloying negatively impacts catalysis. These results highlight that core‐shell Au@Pd catalysts outperform AuPd alloys and provide crucial insights for designing highly active bimetallic catalysts.

X-ray absorption spectroscopy↗
DOE OSTI2024

Atomistic Modeling of Irradiation-Induced Defects and Clusters in Additively-Manufactured Austenitic Stainless Steel

Understanding the progression of irradiation-induced defects in real materials and alloys requires insight into the interaction between point defects, defect clusters, and the existing microstructure. This is particularly true when it comes to additively manufactured (AM) materials with complicated microstructures and residual stresses. In this work, we employ molecular dynamics (MD) to simulate the creation of point defects via primary radiation damage modeling and point defect interactions with extended defects such as voids and dislocations using simplified but representative alloy compositions. We analyze the effect of alloying elements on the formation energies of the defect clusters and measure interactions such as sink strengths and binding energies. This study provides insight into the unique behaviors of irradiation damage in AM materials and information necessary to bridge the gap in length and time scales to connect the atomistic behavior of defects to longer length scale simulations such as cluster dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Frustrated charge density wave and quasi-long-range bond-orientational order in the magnetic kagome FeGe

The intrinsic frustrated nature of a kagome lattice is amenable to the realization of exotic phases of matter, such as quantum spin liquids or spin ices, and the multiple-q charge density waves (CDW) in the kagome metals. Despite intense efforts to understand the mechanism driving the electronic modulations, its origin is still unknown and obscured by competing interactions and intertwined orders. Here, we identify a dimerization-driven 2D hexagonal charge-diffuse precursor in the antiferromagnetic kagome metal FeGe and demonstrate that the fraction of dimerized/undimerized states is the relevant order parameter of the multiple-q CDW of a continuous phase transition. The pretransitional charge fluctuations with propagation vector q = q M at T CDW < T < T*(125 K) are anisotropic, hence holding a quasi-long-range bond-orientational order. The broken translational symmetry emerges from the anisotropic diffuse precursor, akin to the Ising scenario of antiferromagnetic triangular lattices. The temperature and momentum dependence of the critical scattering show parallels to the stacked hexatic B-phases reported in liquid crystals and transient states of CDWs and highlight the key role of the topological defect-mediated melting of the CDW in FeGe.

Subires, D. [Donostia International Physics Center↗
DOE OSTI2025

MOSCATO Development and Integration in Fiscal Year 2025: Implementation of Multiphase, Multiphysics Modeling Capabilities for Molten Salt Systems

MOSCATO (Molten Salt Chemistry and Transport) is a multiphysics code that provides high-fidelity, coupled simulations of fluid flow, heat transfer, mass transfer, chemistry, electrochemical phenomena, and alloy corrosion for molten salt systems. In FY25, significant developments were made to the code package, enhancing its capabilities for modeling all relevant phenomena within operating moltens salt reactors (MSRs). The developments and activities in FY25 included: 1. Implementation of Level-Set methods to enable modeling of single-bubble behavior in molten salts. In FY25, the Level-Set two-phase flow modeling implementation was improved to simulate single bubble behavior with molten salt media. The large density and viscosity ratios between typical gases and molten salt liquids present challenges for these types of numerical solvers. With enhancements to the pressure projection method, MOSCATO’s Level-Set solver was able to be successfully validated to experiments related to helium bubble rise in stagnant molten salt. The simulated bubble rising velocity showed reasonable good agreement with experimental measurements. The bubble shape and dynamics were also visually compared with experimental snapshots, demonstrating a good qualitative match. 2. Generation of mass transfer correlations for multiphase flow systems. To enable calculations of the tritium transport across the interface between gas bubbles and salt, we modeled high- Schmidt-number mass transfer around a sphere across a broad range of Reynolds numbers. The mesh near the sphere surface was highly refined to resolve steep concentration gradients caused by the low diffusion coefficient. Literature-based mass transfer correlations were compared with the numerical results, and modifications were proposed to improve agreement, particularly at higher Schmidt numbers. These mass transfer correlations were subsequently provided to other national laboratories to help enable high quality mass transfer simulations using lower-order solvers under development within the NEAMS program. 3. Preliminary implementation of a bubbly flow solver. To model bubbly flow in molten salt, we implemented a bubbly flow solver for void fractions less than 5%. To do so, an algebraic relative velocity model that assumes small bubbles with rapid momentum equilibration was added to MOSCATO to compute bubble velocities. Preliminary comparisons with experimental data showed reasonable agreement, and further improvements are underway. 4. Generation of mass transfer correlations for MSRE subchannel The Molten-Salt Reactor Experiment (MSRE) was a landmark historical project that demonstrated the feasibility of molten-salt reactor technology. The MSRE campaign also generated a significant body of experimental data and reports that continue to support molten-salt–related research. In this report, the MSRE core subchannel was used as the reference geometry for a mass transfer study performed with MOSCATO. The geometry and computational mesh were adapted from a previous study, providing adequate resolution for the relatively low Reynolds number in this case. Additional mesh refinement was applied to reach higher Schmidt numbers, enabling the derivation of a reliable mass-transfer correlation for the present scenario. 5. Simulations of oxygen ingressions into molten salt. In the previous fiscal year, we initiated a study to simulate oxygen ingression in stagnant salt. As oxygen enters the salt through its surface, it reacts with Ce 3+ to form solid CeO 2 and other reaction products. To more fully capture the complex diffusion-convection-reaction mechanisms, capabilities for modeling natural convection in the salt vessel were added. These were needed as the flow of the ingressed gas induced flow in the salt caused by surface shear and non-isothermal effects. With these updated physics in place, we were able to successfully reproduce the experimental results for the rate of change of CeCl 3 concentrations versus time. 6. Flow corrosion model validation. In FY24, MOSCATO’s corrosion model was validated against static corrosion experiments. In FY25, this work was extended to a flow corrosion experiment, where FLiNaK salt was driven by natural convection, with initial salt impurities to initiate corrosion. Despite uncertainties in parameters such as elemental diffusion coefficients in the alloy and unknown H + concentrations, the simulations achieved good agreement with experimental results, especially in predicting sample mass losses.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Mechanistic Insights into the Surface Instabilities of TiNb 2 O 7, a High‐Power Li‐Ion Anode

TiNb 2 O 7 (TNO) is a promising Li-ion battery anode for high-power applications, such as implantable medical devices and heavy-duty equipment. Hailed as being safe due to its elevated operating potential near 1.6 V, TNO has long been assumed to be highly stable in the carbonate-based electrolytes used in Li-ion batteries. Herein, all mechanisms occurring at the surface of both TNO and Nd-doped TNO are identified, and both materials in fact show significant gassing. CO 2 is even released at open circuit conditions, demonstrating the poor chemical stability of the material in the electrolyte even prior to battery operation. Such extreme instability is a critical safety concern. In addition, it was found that Ti dissolves from the surface of TNO particles at low voltage (below 1.4 V vs Li), and in fact deposits on the counter electrode. Ti further inside TNO particles then diffuses to the Ti-poor surface during discharge. Partial carbon-coating as a mitigating measure has also been tested and found to exacerbate these processes. The findings identify novel reactions occurring within TNO, and clearly highlight the need to stabilize the surfaces of TNO in order to prevent such aggressive deterioration at the surface of the particles.

25 ENERGY STORAGE↗
DOE OSTI2025

Static and dynamic properties of atomic nuclei with high-resolution potentials

Here, we compute ground-state and dynamical properties of 4 He and 16 O nuclei using as input high-resolution, phenomenological nucleon-nucleon and three-nucleon forces that are local in coordinate space. The nuclear Schrodinger equation for both nuclei is accurately solved employing the auxiliary-field diffusion Monte Carlo approach. For the 4 He nucleus, detailed benchmarks are carried out with the hyperspherical harmonics method. In addition to presenting results for the binding energies and radii, we also analyze the momentum distributions of these nuclei and their Euclidean response function corresponding to the isoscalar density transition. The latter quantity is particularly relevant for lepton-nucleus scattering experiments, as it paves the way to quantum Monte Carlo calculations of electroweak response functions of 16 O.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Signatures of QCD conductivities in heavy-ion collisions

Dissipative processes are pivotal for understanding the hydrodynamic evolution of hot and dense quantum chromodynamics (QCD) matter created in relativistic nuclear collisions. The interplay of multiple conserved charges—net baryon, strangeness, and electric charge—is of particular interest. Here, we simulate the longitudinal hydrodynamic evolution with the three diffusion currents in a hydrodynamic model with a lattice-QCD-based equation of state, NEOS -4 D , and estimate rapidity distributions including diffusive corrections to the phase-space distribution in the presence of multiple charges, which ensure charge conservation at particlization. We determine the response of particle yields at midrapidity to changes in the diagonal and off-diagonal conductivities. Inversely, we find that most components of the conductivity matrix can be constrained experimentally using identified particle multiplicities at different collision energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Direct comparison of gyrokinetic and fluid scrape-off layer simulations

Typically, fluid simulations are used for tokamak divertor design. However, fluid models are only valid if the scrape-off layer (SOL) is highly collisional. This assumption is valid in many present-day experiments but is questionable in the upstream SOL of some high-power scenarios envisioned for burning plasmas and fusion pilot plants. This paper reports on comparisons between fluid and kinetic simulations of the SOL for upstream parameters and geometry representative of the Spherical Tokamak for Energy Production fusion pilot plant. The SOLPS-ITER (fluid) and Gkeyll (gyrokinetic) codes are operated in a two-dimensional axisymmetric mode, which replaces turbulence with ad-hoc diffusivities. In kinetic simulations, we observe that the ions in the upstream SOL experience significant mirror trapping. This substantially increases the upstream temperature and has important implications for impurity dynamics. We show that the mirror force, which is excluded in SOLPS’s fluid equations, enhances the electrostatic potential drop along the field line in the SOL. We also show that the assumption of equal main ion and impurity temperatures, which is made in commonly used fluid codes, is invalid for the regimes explored here. The combination of these effects results in superior confinement of impurities to the divertor region in kinetic simulations, consistent with our earlier predictions [Kotschenreuther et al., in 29th IAEA 29 Fusion Energy Conference (IAEA, London, UK, 2023)]. This effect can be dramatic, reducing the midplane impurity density by orders of magnitude. These results indicate that in lower collisionality SOL’s the tolerable downstream impurity densities may be higher than would be predicted by fluid simulations, allowing for higher radiated power while avoiding unacceptable core contamination. Our results highlight the importance of kinetic simulations for divertor design and optimization for fusion pilot plants.

Computational fluid dynamics↗
DOE OSTI2024

Simulating Mixed‐Phase Open Cellular Clouds Observed During COMBLE: Evaluation of Parameterized Turbulence Closure

Marine cold-air outbreaks, or CAOs, are airmass transformations whereby relatively cold boundary layer (BL) air is transported over relatively warm water. To more deeply understand BL and mixed-phase cloud properties during CAO conditions, the Cold-Air Outbreaks in the Marine Boundary Layer Experiment (COMBLE) took place from late 2019 into early 2020. During COMBLE, the U.S. Department of Energy's first Atmospheric Radiation Measurement Mobile Facility (AMF1) was deployed to Andenes, Norway, far downstream (~1,000 km) from the Arctic pack ice. This study examines the two most intense CAOs sampled at the AMF1 site. The observed BL structures are open cellular with high (~3–5 km) and cold (–30 to –50 °C) cloud tops, and they often have pockets of high liquid water paths (LWPs; up to ~1,000 g m –2 ) associated with strong updrafts and enhanced turbulence. We use a high-resolution mesoscale model to explore how well four turbulence closure methods represent open cellular clouds. After applying a radar simulator to model outputs for direct evaluation, cloud top properties agree well with AMF1 observations (within ~10%), but radar reflectivity and LWP agreement is more variable. Results suggest that the turbulent Prandtl number may play an important role for the simulated BL and cloud properties. All simulations produce enhanced precipitation rates that are well-correlated with a cloud transition. Finally, the eddy-diffusivity/mass-flux approach produces the deepest cloud layer and therefore the largest and most coherent cellular structures. Furthermore, we recommend the use of a non-local turbulence closure approach to better capture turbulent processes in intense CAOs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

"Source Term Modeling for Advanced Gas Micro-Reactors"

Maintaining the safety of the public, environment, and operating personnel is the most important factor in designing, operating, maintaining, and decommissioning nuclear reactors. In recent years, there has been a growing interest in the development of micro-reactors employing TRi-structural ISOtropic (TRISO)-coated particle fuel. In gas reactors, TRISO fuel plays an important role in the safety case for high temperature reactors because of the fission product retention properties of the fuel. This ability enables the use of a functional containment strategy for the reactor where multiple barriers are used to prevent fission product release to the environment. Part of the safety analysis of these advanced reactors is the assessment of radionuclide releases under normal and accident conditions through the multiple credited safety barriers. Using conservative assumptions, a mechanistic analysis can be performed to quantify these releases that combines the probabilistic assessment of failure with analytic solutions to radionuclide transport equations. Source term modeling for TRISO fuel has been performed for previous reactor designs; however, these models are outdated, in many cases proprietary, and need updates to be applied to the current state of TRISO fuel technology and alternative gas reactor core configurations [1]. Currently, the only publicly available source term assessment for gas reactors is an expert-based Monte Carlo simulation based on the effectiveness of the fuel kernel, coating layers, and graphite block in a modular high temperature gas reactor [2]. Thus, there is a need to develop a simple, versatile, and mechanistic model of fission product release and transport in gas reactor cores that could be applied to a variety of reactors through user inputs and reactor-specific radionuclide inventories. The release is calculated by the diffusion of the key safety important fission products through the kernel, silicon carbide (SiC), graphite for both intact and defective TRISO particles based on fuel and graphite temperatures in the reactor under normal operation. These releases from the fuel enter the coolant where they can plate-out on cooler surfaces. A clean-up model is included for designs with a coolant purification system to remove fission gases. This initial distribution of fission products in the reactor serves as an initial condition for potential releases under postulated accident conditions. The model then can calculate the fission product release for any transient temperature profile and fission product releases can then be used to assess radiological dose to the workers and the public using conventional dose tools. Data on the diffusion of fission products is based on historic German TRISO experiments and the more current Department of Energy (DOE) Advanced Gas Reactor (AGR) TRISO fuel development program. The model is coded in python with inputs and outputs in excel spreadsheets, as well as python plotting utilities to aid in the interpretation of the results. References: [1] INL, NGNP Mechanistic Source Term White Paper, INL-10-17997, July 2010. [2] David A. Petti, Richard R. Hobbins, Peter Lowry, Hans Gougar, “Representative Source Terms and The Influence of Reactor Attributes on Functional Containment in Modular High Temperature Gas-cooled Reactors,” Nuclear Technology, Vol. 184, p. 181-197, Nov. 2013.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2025

Final report on assessment of molten salt corrosion testing of unirradiated and ion irradiated advanced manufactured high entropy alloys

Generation IV reactors and future fusion reactor designs have led to more demanding materials performance requirements due to their increased operating temperatures, corrosive coolants, and increased radiation doses compared to the current light-water reactor fleet. Among the innovative nuclear technologies under development, molten salt reactors stand out for their potential to offer superior fuel utilization, intrinsic safety characteristics, and economic viability. Of the proposed Generation IV designs, the gas fast reactor operates at 450 to 850°C and the molten salt reactor operates at 565 to 850°C, with the molten salt reactor design needing molten salt corrosion resistant materials [1, 2]. These increased temperatures and more extreme corrosion environments necessitate higher material performance, such as creep strength, radiation-tolerant microstructures, corrosion resistance, and high-temperature tensile properties. Hastelloy-N, a nickel-based alloy with additions of molybdenum and chromium, has been successfully employed to contain molten fluoride salt at temperatures up to 705°C. However, Hastelloy-N becomes embrittled upon neutron irradiation, primarily due to the accumulation of helium produced by (n,a) transmutation reactions. Furthermore, the corrosive nature of molten fluoride and chloride salts presents a formidable challenge, as these salts can react with and dissolve alloying elements such as Cr, Mo, and Fe, leading to selective leaching, loss of protective oxide layers, and accelerated degradation. High entropy alloys (HEAs) and refractory high entropy alloys (RHEAs) have emerged as a prominent area of interest, due to their ability to achieve tailored chemical compositions for specific applications. Unlike conventional alloys, HEAs are characterized by having multiple principal elements in equimolar or near equimolar ratios, leading to an unconventional alloying strategy [3]. This alloying strategy is believed to promote unique properties, such as single-phase stabilization of chemically compatible elements, lattice distortion effects due to atomic radius differences, and proposed sluggish diffusion effects. For extreme-environment applications, RHEAs have garnered much research interest because of the possibility of creating relatively ductile materials that can operate in extremely high-temperature environments, beyond the operating temperatures where other Ni-based superalloys begin to lose strength [4-6]. Idaho National Laboratory (INL) initiated a joint international effort with the Czech Republic to explore the feasibility of manufacturing HEAs for high-temperature nuclear applications using advanced manufacturing. This effort was funded at INL by the United States Department of Energy's Office of Nuclear Energy under the Advanced Reactor Technologies and Advanced Materials and Manufacturing Technologies (AMMT) Program. The HEAs were specifically designed for the corrosive and irradiation environments experienced in gas-cooled fast reactors, molten salt reactors, and fusion power. These alloys have been manufactured by multiple processes to determine the impact of manufacturing processes on the performance of the alloys in corrosive and irradiation environments. Preliminary molten salt corrosion testing showed that equimolar MoNbTiV and MoNbTi alloys exhibit exceptional performance, with arc-melted variants demonstrating only minimal degradation after 1000 hours of exposure to molten chloride salt at 700°C. Conversely, Nb2TiVZr2 showed significant molten salt corrosion susceptibility and microstructural instability during high-temperature molten salt exposures, and was, therefore deemed unfit for molten salt reactor applications. The MoNbTiV, MoNbTi, and Nb2TiVZr2 alloys were further evaluated through ion irradiation experiments conducted at the Michigan Ion Beam Laboratory at the University of Michigan. The microstructural stability and the evolution of irradiation-induced defects were characterized to assess the irradiation resistance of each of these alloys.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

Outer Radiation Belt Dynamics During the October 2012 Storm Revisited: Rapid Inward Radial Transport From a Dynamic Outer Boundary

Earth's outer radiation belt electron flux is highly variable and can be enhanced by over an order of magnitude over timescales less than one day, as observed during the October 2012 storm. Previous studies of this storm (e.g., Reeves et al., 2013, https://doi.org/10.1126/science.1237743) have invoked local acceleration to explain this. However, here, we argue that the observations can instead be explained by fast inward radial transport. One method often invoked to distinguish between these two acceleration processes is the existence of local peaks in electron phase space density (PSD) as a function of L* at fixed first, M, and second, K, adiabatic invariants. However, this method relies on the assumption that the evolution of the PSD as a function of L* occurs over timescales slower than the satellite orbital period. Here, high spatiotemporal resolution data from the Global Positioning System (GPS) spacecraft constellation is used to show that enhancements in the PSD occur during the October 2012 storm over short timescales not resolvable by the Van Allen Probes. In addition, Geostationary Operational Environmental Satellite spacecraft data also indicate that these enhancements are consistent with relativistic electron injections. A radial diffusion model is shown to reproduce the PSD dynamics observed by the Van Allen Probes, once rapid variations at the simulation outer boundary are included, consistent with GPS data. This verifies that apparently “locally growing” peaks in PSD along high apogee satellite orbits can be produced by fast inward radial transport without requiring the action of any local acceleration processes.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Electron diffusion in microbunched electron cooling

Coherent electron cooling is a novel method to cool dense hadron beams on timescales of a few hours. This method uses a copropagating beam of electrons to pick up the density fluctuations within the hadron beam in one straight section and then provides corrective energy kicks to the hadrons in a downstream straight, cooling the beam. Microbunched electron cooling is an extension of this idea, which induces a microbunching instability in the electron beam as it travels between the two straights, amplifying the signal. However, initial noise in the electron bunch will also be amplified, providing random kicks to the hadrons downstream which tend to increase their emittance. In this paper, we develop an analytic estimate of the effect of the electron noise and benchmark it against simulations. We also discuss how this effect has impacted the cooler design. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Revealing a Pathway for Low-Temperature Recrystallization in Germanium

Thermally activated annealing in semiconductors faces inherent limitations, such as dopant diffusion. Here, a nonthermal pathway is demonstrated for a complete structural restoration in predamaged germanium via ionization-induced recovery. By combining experiments and modeling, this study reveals that the energy transfer of only 2.4 keV nm −1 from incident ions to target electrons can effectively annihilate pre-existing defects and restore the original crystalline structure at room temperature. Moreover, it is revealed that the irradiation-induced crystalline-to-amorphous (c/a) transformation in Ge is reversible, a phenomenon previously considered unattainable without additional thermal energy imposed during irradiation. For partially damaged Ge, the overall damage fraction decreases exponentially with increasing fluence. Surprisingly, the recovery process in preamorphized Ge starts with defect recovery outside the amorphous layer and a shrinkage of the amorphous thickness. After this initial stage, the remaining damage decreases slowly with increasing fluence, but full restoration of the pristine state is not achieved. These differences in recovery are interpreted in the framework of structural differences in the initial defective layers that affect recovery kinetics. This study provides new insights on reversing the c/a transformation in Ge using highly-ionizing irradiation and has broad implications across materials science, radiation damage mitigation, and fabrication of Ge-based devices.

athermal recovery↗
DOE OSTI2025

The influence of V-defects, leakage, and random alloy fluctuations on the carrier transport in red InGaN MQW LEDs

Red InGaN-based light-emitting diodes (LEDs) exhibit lower internal quantum efficiencies than violet, blue, and green InGaN LEDs due to a reduction in radiative recombination rates relative to non-radiative recombination rates as the Indium composition increases. Additionally, the larger polarization and band offset barriers between high indium content InGaN quantum wells and GaN quantum barriers increase the forward voltage. In blue and green LEDs, random alloy fluctuations and V-defects play a key role in reducing the forward voltage. When V-defects are present, either naturally or intentionally introduced, they create an alternative path for carrier injection into the MQWs through the V-defect sidewalls. This injection mechanism explains the turn-on voltages of green LEDs. However, in InGaN red LEDs, these two phenomena do not reduce the forward voltage as effectively as in blue and green LEDs, and consequently, the computed forward voltage remains significantly higher than the measured one. Furthermore, currents are observed at low voltages before the turn-on voltage (V<ℏω/e=2.0 V) of red LEDs. To address this, we introduce dislocation-induced tail states in the modeling, suggesting that leakage current through these states may play a significant role both below and at turn-on voltages. The simulation also indicates that leakage carriers below turn-on accumulate, partially diffuse in the QWs, screen the polarization-induced barrier in the low injection regime, and further reduce the forward voltage. Despite these beneficial effects, a drawback of dislocation-induced tail states is the enhanced nonradiative recombination in the dislocation line region. This study provides a detailed analysis of device injection physics in InGaN QW red LEDs and outlines potential optimization strategies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Computational Modeling of Molten Salt Infiltration and Oxidation in Nuclear Graphite

Graphite is utilized as a moderator and reflector in advanced nuclear reactor designs due to its high thermal conductivity, neutron moderation properties, and resistance to radiation damage. However, its longterm performance and reliability are challenged by degradation mechanisms such as molten salt infiltration in molten salt reactors (MSRs) and oxidation in gas-cooled reactors (GCRs). These mechanisms can compromise the structural integrity and operational lifetime of graphite components, necessitating a more detailed assessment of their physical behavior. This report focuses on the development of computational models for molten salt infiltration and oxidation of graphite to aid the design and performance analysis of graphite components. For molten salt infiltration, a computational framework is developed that couples incompressible Navier-Stokes and phase-field model to simulate the penetration of molten salt into graphite?s interconnected pore structure. Initial model verification is performed using two-phase flows in two dimensions, demonstrating the models ability to capture fundamental physical behavior and agree with analytical solution. This framework is then applied to a realistic IG110 nuclear graphite , where a computed tomography extracted pore geometry is used to analyse the infiltration behavior of FLiNaK molten salt. This model provides insights into how the microstructure and other relevant parameters influence the transport pathways of molten salt into graphite, potentially offering a means to rapidly evaluate a graphite grade?s resistance to infiltration. For oxidation, the report details pore-scale mass and heat transport models, describing the diffusion of gases, reaction kinetics, and thermal effects. Additionally, this report highlights inconsistencies in the existing volume-averaged macroscopic model, particularly in upscaling of reaction kinetics and flux terms, and surface to volume transformations. These inconsistencies suggest that current formulations may not accurately capture the experimentally observed graphite oxidation process, highlighting the need for improved model development. This work advances the development of physics-based computational models for graphite degradation, contributing to improved predictive models for next-generation nuclear reactor designs. Future efforts will focus on refining the infiltration model to address non-physical behaviors and enhance its robustness. Additionally, for oxidation, further studies will employ the principles of volume averaging to rigorously derive the upscaled equations, potentially in collaboration with subject matter experts.

Computational Modeling of Molten Salt Infiltration↗
DOE OSTI2024

Phase transformation mechanism in irradiation-induced superlattice formation

Atomic kinetic Monte Carlo simulations were used to model void superlattice formation under irradiation in molybdenum, driven by anisotropic diffusion of self-interstitial atoms. A change in the phase transformation mechanism from nucleation and growth to spinodal decomposition occurred with increasing dose rate, with both mechanisms leading to superlattice formation. Analysis of a rate-theory based analytical model showed that an observed change in the kinetics of vacancy accumulation, the appearance of a region of positive second derivative in the plot of average vacancy concentration versus time, was caused by the onset of spinodal instability. Further, the analytical model showed that for molybdenum and several other metals where void superlattice formation is commonly observed, the phase transformation likely occurs by nucleation and growth. However, nickel may offer the possibility of experimental observation of the transition between phase transformation mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Effectiveness of denoising diffusion probabilistic models for fast and high-fidelity whole-event simulation in high-energy heavy-ion experiments

Artificial intelligence (AI) generative models, such as generative adversarial networks (GANs), variational autoencoders, and normalizing flows, have been widely used and studied as efficient alternatives for traditional scientific simulations. However, they have several drawbacks, including training instability and inability to cover the entire data distribution, especially for regions where data are rare. This is particularly challenging for whole-event, full-detector simulations in high-energy heavy-ion experiments, such as sPHENIX at the Relativistic Heavy Ion Collider and Large Hadron Collider experiments, where thousands of particles are produced per event and interact with the detector. This work investigates the effectiveness of denoising diffusion probabilistic models (DDPMs) as an AI-based generative surrogate model for the sPHENIX experiment that includes the heavy-ion event generation and response of the entire calorimeter stack. DDPM performance in sPHENIX simulation data is compared with a popular rival, GANs. Results show that both DDPMs and GANs can reproduce the data distribution where the examples are abundant (low-to-medium calorimeter energies). Nonetheless, DDPMs significantly outperform GANs, especially in high-energy regions where data are rare. Additionally, DDPMs exhibit superior stability compared to GANs. The results are consistent between both central and peripheral centrality heavy-ion collision events. Moreover, DDPMs offer a substantial speedup of approximately a factor of 100 compared to the traditional Geant4 simulation method.

42 ENGINEERING↗