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DOE OSTI2023

Bridging Structure, Magnetism, and Disorder in Iron-Intercalated Niobium Diselenide, Fe x NbSe 2 , below x = 0.25

Transition-metal dichalcogenides (TMDs) intercalated with magnetic ions serve as a promising materials platform for developing next-generation, spin-based electronic technologies. In these materials, one can access a rich magnetic phase space depending on the choice of intercalant, host lattice, and relative stoichiometry. The distribution of these intercalant ions across given crystals, however, is less well defined–particularly away from ideal packing stoichiometries–and a convenient probe to assess potential longer-range ordering of intercalants is lacking. Here, we demonstrate that confocal Raman spectroscopy is a powerful tool for mapping the onset of intercalant superlattice formation in Fe-intercalated NbSe 2 (Fe x NbSe 2 ) for 0.14 ≤ x < 0.25. We use single-crystal X-ray diffraction to confirm the presence of longer-range intercalant superstructure and employ polarization-, temperature-, and magnetic field-dependent Raman measurements to examine both the symmetry of emergent phonon modes in the intercalated material and potential magnetoelastic coupling. Magnetometry measurements further indicate a correlation between the onset of magnetic ordering and the relative degree of intercalant superlattice formation. These results show Raman spectroscopy to be an expedient, local probe for mapping intercalant ordering in this class of magnetic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Physics-Informed Deep Neural Networks for Learning Parameters and Constitutive Relationships in Subsurface Flow Problems

In this paper, we present a physics informed deep neural network (DNN) method for estimating parameters and unknown physics (constitutive relationships) in partial differential equation (PDE) models. We use PDEs in addition to measurements to train DNNs to approximate unknown parameters and constitutive relationships as well as states. The proposed approach increases the accuracy of DNN approximations of partially known functions when a limited number of measurements is available and allows for training DNNs when no direct measurements of the functions of interest are available. We employ physics informed DNNs to estimate the unknown space-dependent diffusion coefficient in a linear diffusion equation and an unknown constitutive relationship in a non-linear diffusion equation. For the parameter estimation problem, we assume that partial measurements of the coefficient and states are available and demonstrate that under these conditions, the proposed method is more accurate than state-of-the-art methods. For the non-linear diffusion PDE model with a fully unknown constitutive relationship (i.e., no measurements of constitutive relationship are available), the physics informed DNN method can accurately estimate the non-linear constitutive relationship based on state measurements only. Finally, we demonstrate that the proposed method remains accurate in the presence of measurement noise.

42 ENGINEERING↗

DOE OSTI2021

Physics-Informed Neural Network Method for Forward and Backward Advection-Dispersion Equations

Advection-dispersion equations (ADEs) are commonly used to describe transport phenomena in porous media. Even though mature discretization-based numerical methods for ADEs exist, some challenges still remain, especially when it comes to solving advection-dominated forward ADEs and diffusion-dominated backward ADEs. The latter problem usually arises in the source identification context and leads to numerically unstable grid-based solutions that require a form of regularization or should be treated as an inverse problem that is computationally more expensive because it requires solving the forward problem multiple times. In this study, we propose a discretization-free approach based on the physics-informed neural network (PINN) method for solving coupled ADE and Darcy flow equations with space-dependent hydraulic conductivity. In this approach, the hydraulic conductivity, hydraulic head, and concentration fields are approximated with deep neural networks (DNNs). We assume that the conductivity field is given by its values on a grid, and we use these values to train the conductivity DNN. The head and concentration DNNs are trained by minimizing the residuals of the flow equation and ADE and using the initial and boundary conditions as additional constraints. The PINN method is applied to one- and two-dimensional forward ADE problems, where its performance for various P\'{e}clet numbers ($Pe$) is compared with the analytical and numerical solutions. We find that the PINN method is accurate with errors of less than 1\% and outperforms some conventional discretization-based methods for $Pe$ larger that 100. Next, we demonstrate that the PINN method remains accurate for the backward ADEs, with the relative errors in most cases staying under 5\% compared to the reference concentration field. Finally, we show that when available, the concentration measurements can be easily incorporated in the PINN method and significantly improve (by more than 50\% in the considered cases) the accuracy of the PINN solution of the backward ADE.

He, Qizhi↗

DOE OSTI2017

Water sub-diffusion in membranes for fuel cells

We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated perfluoro-sulfonic acid compounds employed as electrolytes in fuel cells. These materials form phase-separated morphologies that show outstanding proton-conducting properties, directly related to the state and dynamics of the absorbed water. We have quantified water motion and ion transport by combining Quasi Elastic Neutron Scattering, Pulsed Field Gradient Nuclear Magnetic Resonance, and Molecular Dynamics computer simulation. Effective water and ion diffusion coefficients have been determined together with their variation upon hydration at the relevant atomic, nanoscopic and macroscopic scales, providing a complete picture of transport. We demonstrate that confinement at the nanoscale and direct interaction with the charged interfaces produce anomalous sub-diffusion, due to a heterogeneous space-dependent dynamics within the ionic nanochannels. This is irrespective of the details of the chemistry of the hydrophobic confining matrix, confirming the statistical significance of our conclusions. Our findings turn out to indicate interesting connections and possibilities of crossfertilization with other domains, including biophysics. They also establish fruitful correspondences with advanced topics in statistical mechanics, resulting in new possibilities for the analysis of Neutron scattering data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

A finite-volume scheme for modeling compressible magnetohydrodynamic flows at low Mach numbers in stellar interiors

Fully compressible magnetohydrodynamic (MHD) simulations are a fundamental tool for investigating the role of dynamo amplification in the generation of magnetic fields in deep convective layers of stars. The flows that arise in such environments are characterized by low (sonic) Mach numbers ($\mathscr{M}$ son ≲ 10 –2 ). In these regimes, conventional MHD codes typically show excessive dissipation and tend to be inefficient as the Courant–Friedrichs–Lewy (CFL) constraint on the time step becomes too strict. In this work we present a new method for efficiently simulating MHD flows at low Mach numbers in a space-dependent gravitational potential while still retaining all effects of compressibility. The proposed scheme is implemented in the finite-volume SEVEN-LEAGUE HYDRO (SLH) code, and it makes use of a low-Mach version of the five-wave Harten–Lax–van Leer discontinuities (HLLD) solver to reduce numerical dissipation, an implicit–explicit time discretization technique based on Strang splitting to overcome the overly strict CFL constraint, and a well-balancing method that dramatically reduces the magnitude of spatial discretization errors in strongly stratified setups. The solenoidal constraint on the magnetic field is enforced by using a constrained transport method on a staggered grid. We carry out five verification tests, including the simulation of a small-scale dynamo in a star-like environment at $\mathscr{M}$ son ~ 10 –3 . We demonstrate that the proposed scheme can be used to accurately simulate compressible MHD flows in regimes of low Mach numbers and strongly stratified setups even with moderately coarse grids.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Quantum dynamics of a molecular emitter strongly coupled with surface plasmon polaritons: A macroscopic quantum electrodynamics approach

In this work, we study a molecular emitter above a silver surface in the framework of macroscopic quantum electrodynamics and explore the population dynamics including non-Markovian effects. The theory we present is general for molecular fluorescence in the presence of dielectrics with any space-dependent, frequency-dependent, or complex dielectric functions. Furthermore, the proposed theory allows us to calculate the memory kernel of polaritons using computational electrodynamics packages. In the limit of a high vibration frequency, the different strengths of exciton-polariton couplings lead to distinct characteristics in the population dynamics, e.g., Franck-Condon-Rabi oscillation. (The frequency of Rabi oscillation is dependent on the Franck-Condon factor.) Additionally, in a specific condition, we derive a parameter-free formula that can be used to estimate the exciton-polariton coupling between a molecular emitter and a nanocavity, and the coupling estimated by our theory is in good agreement with the reported experimental results.

Surface plasmon polaritons↗

DOE OSTI2024

When do waves drive plasma flows?

Flows and rotation, particularly E×B rotation, are critical to improving plasma performance, and waves are a primary tool of plasma control. Thus, it is paramount to understand under what conditions waves can drive E×B flows in plasmas. In this didactic review, an invited paper accompanying the 2023 Marshall N. Rosenbluth Doctoral Thesis Award, this question is answered in the context of momentum-conserving quasilinear theory. There are two primary frameworks for momentum-conserving quasilinear theories that can handle both resonant and nonresonant particles: Eulerian averaging theories and oscillation-center Hamiltonian theories. There are also two different paradigmatic wave problems: plane-wave initial value problems, and steady-state boundary value problems. Here, it is shown that each of these frameworks “naturally” works better with a different problem type. By using these theories, one finds a great difference in the behavior of time- vs space-dependent waves. A time-evolving plane wave can only drive flow if the electromagnetic momentum of the wave, given by the Poynting flux, changes. This result precludes flow drive by any planar electrostatic wave. In contrast, a steady-state spatially evolving wave can drive flow whenever there is divergence in the flux of Minkowski momentum, a completely different physical quantity. This review aims to provide a high-level, intuitive understanding of the very different behaviors observed for these two types of problem.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Electron heating in kinetic-Alfvén-wave turbulence

We report analytical and numerical investigations of subion-scale turbulence in low-beta plasmas using a rigorous reduced kinetic model. We show that efficient electron heating occurs and is primarily due to Landau damping of kinetic Alfvén waves, as opposed to Ohmic dissipation. This collisionless damping is facilitated by the local weakening of advective nonlinearities and the ensuing unimpeded phase mixing near intermittent current sheets, where free energy concentrates. The linearly damped energy of electromagnetic fluctuations at each scale explains the steepening of their energy spectrum with respect to a fluid model where such damping is excluded (i.e., a model that imposes an isothermal electron closure). In conclusion, the use of a Hermite polynomial representation to express the velocity-space dependence of the electron distribution function enables us to obtain an analytical, lowest-order solution for the Hermite moments of the distribution, which is borne out by numerical simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Verification of Modelica-Based Models with Analytical Solutions for Tritium Diffusion

Here, tritium transport in metal and molten salt fluids combined with diffusion through high-temperature structural materials is an important phenomenon in both magnetic confinement fusion (MCF) and molten salt reactor (MSR) applications. For MCF, tritium is desirable to capture for fusion fuel. For MSRs, uncaptured tritium potentially can be released to the environment. In either application, quantifying the time- and space-dependent tritium concentration in the working fluid(s) and structural components is necessary.Whereas capability exists specifically for calculating tritium transport in such systems (e.g., using TMAP for fusion reactors), it is desirable to unify the calculation of tritium transport with other system variables such as dynamic fluid and structure temperature combined with control systems such as those that might be found in a system code. Some capability for radioactive trace substance transport exists in thermal-hydraulic systems codes (e.g., RELAP5-3D); however, this capability is not coupled to species diffusion through solids. Combined calculations of tritium transport and thermal-hydraulic solution have been demonstrated with TRIDENT but only for a specific type of MSR.Researchers at Oak Ridge National Laboratory have developed a set of Modelica-based dynamic system modeling tools called TRANsient Simulation Framework Of Reconfigurable Models (TRANSFORM) that were used previously to model advanced fission reactors and associated systems. In this system, the augmented TRANSFORM library includes dynamically coupled fluid and solid trace substance transport and diffusion. Results from simulations are compared against analytical solutions for verification.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

First fluctuation measurements using an Imaging Neutral Particle Analyzer on DIII-D

A recent upgrade to the Imaging Neutral Particle Analyzer (INPA) on DIII-D has allowed for the first fluctuation measurements using an INPA to be taken during a neoclassical tearing mode (NTM). The INPA signal tracked the mode over 150 ms as the mode frequency dropped to zero, capturing both the NTM with poloidal and toroidal mode numbers $m/n=2/1$ and a $3/2$ mode at double the frequency. Analysis shows that the signals originate from charge exchange events near the edge of the plasma, and relative fluctuation amplitudes are greater than 25% for the duration of the NTM. Filtered signals show frequency beating patterns that are phase-space dependent. Simulated signal is dominated by prompt transport from the neutral beams to the INPA sightline, while the contribution from the slowing down distribution is significantly lower. Simulated measurements in the range of pitches that the diagnostic is sensitive to (0.5≤|v∥/v|≤ 0.75) show the signal is dominated by trapped orbits that pass through magnetic islands near the edge of the plasma. Calculations of expected fluctuation levels show that only direct interaction with the NTM can provide the strong relative fluctuation levels seen experimentally. The prompt nature of the orbits and thin radial layer found to contribute to synthetic signals suggest INPA passive data may be used to measure the perturbations of confined orbits on a single pass through a plasma instability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Dark Energy Survey Year 3 results: Cosmology with moments of weak lensing mass maps

We present a cosmological analysis using the second and third moments of the weak lensing mass (convergence) maps from the first three years of data (Y3) data of the Dark Energy Survey. The survey spans an effective area of 4139 square degrees and uses the images of over 100 million galaxies to reconstruct the convergence field. The second moment of the convergence as a function of smoothing scale contains information similar to standard shear 2-point statistics. The third moment, or the skewness, contains additional non-Gaussian information. The data is analyzed in the context of the Λ CDM model, varying five cosmological parameters and 19 nuisance parameters modeling astrophysical and measurement systematics. Our modeling of the observables is completely analytical, and has been tested with simulations in our previous methodology study. We obtain a 1.7% measurement of the amplitude of fluctuations parameter S 8 ≡ σ 8 ( Ω m / 0.3 ) 0.5 = 0.784 ± 0.013 . The measurements are shown to be internally consistent across redshift bins, angular scales, and between second and third moments. In particular, the measured third moment is consistent with the expectation of gravitational clustering under the Λ CDM model. The addition of the third moment improves the constraints on S 8 and Ω m by ∼ 15 % and ∼ 25 % compared to an analysis that only uses second moments. We compare our results with Planck constraints from the cosmic microwave background, finding a 2.2 – 2.8 σ tension in the full parameter space, depending on the combination of moments considered. The third moment, independently, is in 2.8 σ tension with Planck, and thus provides a cross-check on the analyses of 2-point correlations.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Biermann-Battery-Mediated Magnetic Reconnection in 3D Colliding Plasmas

Recent experiments have demonstrated magnetic reconnection between colliding plasma plumes, where the reconnecting magnetic fields were self-generated in the plasma by the Biermann-battery effect. Using fully kinetic 3D simulations, we show the full evolution of the magnetic fields and plasma in these experiments, including self-consistent magnetic field generation about the expanding plume. The collision of the two plasmas drives the formation of a current sheet, where reconnection occurs in a strongly time- and space-dependent manner, demonstrating a new 3D reconnection mechanism. Specifically, we observe a fast, vertically localized Biermann-mediated reconnection, an inherently 3D process where the temperature profile in the current sheet coupled with the out-of-plane ablation density profile conspires to break inflowing field lines, reconnecting the field downstream. Fast reconnection is sustained by both the Biermann effect and the traceless electron pressure tensor, where the development of plasmoids appears to modulate the contribution of the latter. In conclusion, we present a simple and general formulation to consider the relevance of Biermann-mediated reconnection in general astrophysical scenarios.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Theory of the Drift-Wave Instability at Arbitrary Collisionality

A numerically efficient framework that takes into account the effect of the Coulomb collision operator at arbitrary collisionalities is introduced. Such a model is based on the expansion of the distribution function on a Hermite-Laguerre polynomial basis to study the effects of collisions on magnetized plasma instabilities at arbitrary mean-free path. Focusing on the drift-wave instability, we show that our framework allows retrieving established collisional and collisionless limits. At the intermediate collisionalities relevant for present and future magnetic nuclear fusion devices, deviations with respect to collision operators used in state-of-the-art turbulence simulation codes show the need for retaining the full Coulomb operator in order to obtain both the correct instability growth rate and eigenmode spectrum, which, for example, may significantly impact quantitative predictions of transport. In conclusion, the exponential convergence of the spectral representation that we propose makes the representation of the velocity space dependence, including the full collision operator, more efficient than standard finite difference methods.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Dy adsorption on and intercalation under graphene on 6 H -SiC(0001) surface from first-principles calculations

Previous experimental observations motivate clarification of configuration stabilities and kinetic processes for intercalation of guest atoms into a layered van der Waals material such as a graphene-SiC system. From our first-principles density functional theory (DFT) calculations, we analyze Dy adsorption and intercalation for graphene on a 6H-SiC(0001) surface, where the system includes two single-atom-thick graphene layers: the top-layer graphene (TLG) and the underling buffer-layer graphene (BLG) above the terminal Si layer. Our chemical potential analysis shows that intercalation of a single Dy atom into the gallery between TLG and BLG is more favorable than adsorption on TLG but that intercalation into the gallery underneath BLG is highly unfavorable. We obtain diffusion barriers of ~0.45 and 0.54 eV for a Dy atom diffusing on and under TLG, respectively. We find that the direct penetration of a Dy atom from the graphene top into the gallery under TLG is almost inhibited below a temperature of ~1400 K due to a large global barrier of at least ~3.5 eV. Instead, we find that a single Dy atom on TLG can easily intercalate by crossing a TLG step (e.g., a zigzag step presaturated by a Dy chain or a reconstructed zigzag step zz57). Additionally, we also perform DFT calculations for different Dy coverages to demonstrate how the favorability of Dy intercalation, as well as the corresponding interlayer spacings, depend on the coverage. Consequently, we can provide general insight and guidance for extensively studied systems involving intercalation of foreign atoms into graphene on a SiC substrate.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Large Eddy Simulation of Convective Heat Transfer in a Random Pebble Bed Using the Spectral Element Method

The development of fluoride-cooled high-temperature reactors has drastically increased the demand for an in-depth understanding of the heat transfer (HT) in packed beds cooled by liquid salts. The complex flow fields and space-dependent porosity found in a pebble bed require a detailed understanding to ensure the proper cooling of the reactor core during normal and accident conditions. As detailed experimental data are complicated to obtain for these configurations, high-fidelity simulation such as large eddy simulation and direct numerical simulation (DNS) can be employed to create a high-resolution heat transfer numerical database that can assist in addressing industrial-driven issues associated with the heat transfer behavior of fluoride-cooled high-temperature reactors. In this paper, we performed a series of large eddy simulation using computational fluid dynamics (CFD) code NekRS to investigate the heat transfer for a bed of 1741 pebbles. Further, the characteristics of the flow, such as average, rms, and time series of velocity and temperature, have been analyzed. Porous media averages have also been performed. The simulation results show a good agreement between non-conjugate heat transfer and conjugate heat transfer. The generated data will be used to benchmark heat transfer modeling methods and local maxima/minima of heat transfer parameters. It will also be used for supporting convective heat transfer quantification for Kairos Power and benchmarking lower fidelity models.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

A new approach for resonance treatment of doubly heterogeneous fuel using the RSE method

A new resonance calculation method for the doubly-heterogeneous (DH) fuels such as high- temperature gas-cooled reactor fuel is proposed based on the resonance calculation based on Spectral Expansion (RSE) method. The concept of pointwise disadvantage factor for fuel grain is taken into account to treat the DH fuels. The verification calculation is carried out for simplified single fuel cell and fuel compact consisting of five fuel cells and graphite moderator. The calculation results indicate that the present method can appropriately handle the space- dependent self-shielding effect for DH fuels. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2019

Comments on one-form global symmetries and their gauging in 3d and 4d

We study 3d and 4d systems with a one-form global symmetry, explore their consequences, and analyze their gauging. For simplicity, we focus on \mathbb{Z}_N ℤ N one-form symmetries. A 3d topological quantum field theory (TQFT) \mathcal{T} 𝒯 with such a symmetry has N N special lines that generate it. The braiding of these lines and their spins are characterized by a single integer p p modulo 2N 2 N . Surprisingly, if \gcd(N,p)=1 gcd ( N , p ) = 1 the TQFT factorizes \mathcal{T}=\mathcal{T}'\otimes \mathcal{A}^{N,p} 𝒯 = 𝒯 ′ ⊗ 𝒜 N , p . Here \mathcal{T}' 𝒯 ′ is a decoupled TQFT, whose lines are neutral under the global symmetry and \mathcal{A}^{N,p} 𝒜 N , p is a minimal TQFT with the \mathbb{Z}_N ℤ N one-form symmetry of label p p . The parameter p p labels the obstruction to gauging the \mathbb{Z}_N ℤ N one-form symmetry; i.e. it characterizes the ’t Hooft anomaly of the global symmetry. When p=0 p = 0 mod 2N 2 N , the symmetry can be gauged. Otherwise, it cannot be gauged unless we couple the system to a 4d bulk with gauge fields extended to the bulk. This understanding allows us to consider SU(N) S U ( N ) and PSU(N) P S U ( N ) 4d gauge theories. Their dynamics is gapped and it is associated with confinement and oblique confinement – probe quarks are confined. In the PSU(N) P S U ( N ) theory the low-energy theory can include a discrete gauge theory. We will study the behavior of the theory with a space-dependent \theta θ -parameter, which leads to interfaces. Typically, the theory on the interface is not confining. Furthermore, the liberated probe quarks are anyons on the interface. The PSU(N) P S U ( N ) theory is obtained by gauging the \mathbb{Z}_N ℤ N one-form symmetry of the SU(N) S U ( N ) theory. Our understanding of the symmetries in 3d TQFTs allows us to describe the interface in the PSU(N) P S U ( N ) theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Enhanced Accident-Tolerant Fuel Performance and Reliability for Aggressive iPWR/SMR Operation

This project will develop a process that evaluates the whole-core operational and safety performance of a reactor-and-fuel combination by integrating core-wide three-dimensional neutronics with Moose/Bison and Peregrine multi-physics fuel performance assessments using explicit time and space dependent fuel rod operational power histories generated in the whole-core analysis. Demonstration of the process will target large contemporary PWRs with traditional UO2 fuel and Zircaloy cladding to establish a baseline analysis, while the innovative application of this project will extend the developed process to evaluate operational and safety performance, via reactor physics and fuel performance analyses, of key emerging/leading concepts of enhanced Accident Tolerant Fuels (ATFs) within increasingly aggressive operational scenarios such as loadfollow maneuvers in PWRs and long-cycle rodded and unborated operation in small modular reactors (SMRs). The ATFs to be considered include standard UO2 fuel pellets cladded with advanced iron-based alloys (FeCrAl) as well as particle-based Fully Ceramic Microencapsulated (FCM) fuels with FeCrAl or Zircaloy cladding, but the process being developed and demonstrated could ultimately be applied to any candidate ATF concept in a light water reactor. In fact, given that ATF R&D priorities are in a dynamic state, the scope related to ATFs will be targeted for the second half of this three-year project so to provide some opportunity to strengthen the programmatic alignment of this project with the DOE Fuels Campaign, by identifying the most promising and relevant ATFs at that time for further evaluation, while the early part of the project will focus upon fine-tuning the process herein developed and upon generating the baseline analyses against which a larger scope of ATF concepts can be compared.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗