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At least 523 records · Page 29

Creep anisotropy modeling and uncertainty quantification of an additively manufactured Ni-based superalloy

The advantages offered by additive manufacturing over traditional processes has driven a great deal of industrial and academic interest in recent years. However, the process is relatively new and requires additional investigation to become sufficiently mature for wide scale industrial adoption. Electron beam melting powder bed fusion is one technology that has shown promise for fabricating high temperature resistant materials such as nickel based superalloys. The resulting microstructures typically exhibit a strong fiber texture in the build direction giving rise to anisotropic time-dependent deformation behavior. In order to accelerate the qualification of these materials for industrial adoption accurate numerical models are needed for simulating their behavior. In this work a crystal plasticity model including non-Schmid effects is presented for capturing creep anisotropy observed in additively manufactured IN738LC. The model is calibrated via a probabilistic framework where model parameters are treated as random variables. An iterative sequential design strategy is utilized to efficiently identify the probability density of the unknown model parameters. As a case study the model is utilized to investigate the behavior of randomly oriented equiaxed grain clusters sometimes observed embedded in the additively manufactured columnar structure. A synthetic realization is simulated and uncertainty is propagated through to the full-field response. Results indicate that these features are the source of significant creep relaxation and strain accumulation which partially explains observed grain boundary decohesion at these locations.

36 MATERIALS SCIENCE↗

Physics–Informed Neural Networks of the Saint–Venant Equations for Downscaling a Large–Scale River Model

Large-scale river models are being refined over coastal regions to improve the scientific understanding of coastal processes, hazards and responses to climate change. However, coarse mesh resolutions and approximations in physical representations of tidal rivers limit the performance of such models at resolving the complex flow dynamics near the river-ocean interface, resulting in inaccurate simulations of flood inundation. In this research, we propose a machine learning (ML) framework based on the state-of-the-art physics-informed neural network (PINN) to simulate the downscaled flow at the subgrid scale. First, we demonstrate that PINN is able to assimilate observations of various types and solve the one-dimensional (1-D) Saint-Venant equations (SVE) directly. We perform the flow simulations over a floodplain and along an open channel in several synthetic case studies. The PINN performance is evaluated against analytical solutions and numerical models. Our results indicate that the PINN solutions of water depth have satisfactory accuracy with limited observations assimilated. In the case of flood wave propagation induced by storm surge and tide, a new neural network architecture is proposed based on Fourier feature embeddings that seamlessly encodes the periodic tidal boundary condition in the PINN's formulation. Furthermore, we show that the PINN-based downscaling can produce more reasonable subgrid solutions of the along-channel water depth by assimilating observational data. The PINN solution outperforms the simple linear interpolation in resolving the topography and dynamic flow regimes at the subgrid scale. This study provides a promising path towards improving emulation capabilities in large-scale models to characterize fine-scale coastal processes.

54 ENVIRONMENTAL SCIENCES↗

Material and component developments for the DEMO divertor using fibre reinforcement and additive manufacturing

Within the research along the European Fusion Roadmap, water-cooled divertor PFCs are foreseen in the design of a first fusion demonstration power plant (DEMO) in order to provide reliable heat removal capability. In the frame of this concerted attempt, the Max Planck Institute for Plasma Physics is concentrating on the development and testing of composite materials based on tungsten (W, preferred armour material) and copper (Cu, preferred heat sink material). W fibres (W f ) as monofilaments and yarns as reinforcement play a central role in these investigations due to their extraordinary properties concerning ductility already at room temperature and high tensile strength. Recent investigations on the impact of radiation damage suggest that the fibres retain their ductility upon irradiation. W reinforced with W fibres (W f /W) allows to overcome the intrinsic brittleness of W. Quantitative mechanical fracture tests of W f /W confirm the basic mechanisms of fibre reinforcement and the increased resistance to mechanical fatigue. The good wettability of W with liquid Cu and the absence of any metallurgical solubility make up an ideal material pairing for composite production. W fibre-reinforced Cu (W f /Cu) cooling tubes provide a rather high thermal conductivity (> 250 W mK -1 ) and at least twice the strength of CuCrZr in hoop direction in the temperature range up to at least 500 °C. Very recent neutron irradiation experiments confirm the sustainment of ductility of the W f /Cu composite. Numerical simulations suggest that thermal stresses in W-Cu PFCs could be strongly reduced by tailoring the local W and Cu volume fraction. This 'freely' distributed material composition can be achieved by means of additively manufactured W skeletons consecutively infiltrated by Cu. Investigations with W preforms produced by Laser Beam Powder Bed Fusion and infiltrated by Cu demonstrate the feasibility of this approach while testing of specifically prepared specimen is ongoing.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Magnetic dipole emission in resonant metal-dielectric-metal structures

We explore a possibility to control magnetic dipole emission with plasmonic cavities, placing Eu 3+ emitters inside profile-modulated metal-dielectric-metal structures. Significant variations in the branching ratio of the magnetic and electric dipole transitions are observed as the function of the thickness of the intermediate layer. The experimental results are confirmed with numerical simulations which account for cavity and gap plasmon resonances and predict modifications in the spontaneous emission spectrum as the function of the gap size and a strong directionality of the emission for small thicknesses of the intermediate layer. The implications of having a competition between electric and magnetic dipole relaxation channels in Eu 3+ are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

New systems in MOOSE

The Multiphysics Object-Oriented Simulation Environment (MOOSE) serves as a common library of classes between applications developed for advanced reactor analysis, fusion device engineering, spent fuel cask analysis, geochemistry studies, among other fields. These applications drive the development of the framework to meet their needs. Systems in MOOSE group capabilities that share a common purpose and generally common code. They can be leveraged by all downstream applications, providing extensive code re-use and shared maintenance. They facilitate the discovery by new users of the classes meeting at least partially their needs, and offer the same opportunities for customization as other systems. The addition of a new system to MOOSE opens new ways of solving or discretizing nonlinear problems, of performing distributed postprocessing, and a plethora of other needs. While new systems can be introduced in downstream applications rather than at the framework level, the framework team monitors common needs across the community and often triggers their addition. Documentation, training material, development needs can be centralized, limiting duplicated work across the community. The last three years have seen a large expansion in the capabilities of MOOSE. The supporting role of the framework in the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has created numerous feature requests to support neutronics, thermal hydraulics, computational fluid dynamics and thermo-mechanics simulations in the Griffin, SAM, Pronghorn and Bison applications respectively. Similarly, laboratory-directed research and development (LDRD) projects in additive manufacturing, high-Reynolds flow simulations, structure optimization also necessitate an expansion of the framework capabilities. This summary reports on the new systems created in MOOSE, their design, their capabilities and some of the relevant interfaces.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

A Segregated Approach for Modeling the Electrochemistry in the 3-D Microstructure of Li-Ion Batteries and Its Acceleration Using Block Preconditioners

Abstract Battery performance is strongly correlated with electrode microstructure. Electrode materials for lithium-ion batteries have complex microstructure geometries that require millions of degrees of freedom to solve the electrochemical system at the microstructure scale. A fast-iterative solver with an appropriate preconditioner is then required to simulate large representative volume in a reasonable time. In this work, a finite element electrochemical model is developed to resolve the concentration and potential within the electrode active materials and the electrolyte domains at the microstructure scale, with an emphasis on numerical stability and scaling performances. The block Gauss-Seidel (BGS) numerical method is implemented because the system of equations within the electrodes is coupled only through the nonlinear Butler–Volmer equation, which governs the electrochemical reaction at the interface between the domains. The best solution strategy found in this work consists of splitting the system into two blocks—one for the concentration and one for the potential field—and then performing block generalized minimal residual preconditioned with algebraic multigrid, using the FEniCS and the Portable, Extensible Toolkit for Scientific Computation libraries. Significant improvements in terms of time to solution (six times faster) and memory usage (halving) are achieved compared with the MUltifrontal Massively Parallel sparse direct Solver. Additionally, BGS experiences decent strong parallel scaling within the electrode domains. Last, the system of equations is modified to specifically address numerical instability induced by electrolyte depletion, which is particularly valuable for simulating fast-charge scenarios relevant for automotive application.

25 ENERGY STORAGE↗

Implement and Test 3D Mortar Contact in BISON

We leverage the extension of the generation of mortar segment meshes to three dimensions in MOOSE’s framework to extend thermomechanical modeling capabilities to problems with three dimensions. A modular approach to gap heat transfer physics using the mortar finite element method was created and documented, mechanical contact was extended to three dimensions—including frictional behavior, performance and ease of use were improved, and steps towards scalability of solid mechanics problems involving contact were taken. Many of these new developments are demonstrated in the simulation of 3D light-water reactor (LWR) problems, where the thermomechanical interface problem is solved using the mortar finite element method. Usage of the mortar framework has improved convergence in 2D problems and has enabled employing friction in 3D problems, of which we show results of a short, local stack of 3D pellets. Consequently, the benefits of mortar in terms of solution convergence and quality are extended to three dimensions. Section 2 discusses fundamental developments that enabled the simulation of practical mortar problems in three dimensions and other general improvements, including the reduction of the derivative container size, the modification of dual basis computations when edge dropping (lack of secondary element projection) takes place, the improvement of conditioning when employing the VCP in-edge dropping conditions, and code usability and quality improvements. These latter code enhancements include the migration of tests using “old” mortar contact constraints to using dual mortar with a semi-smooth Newton solution strategy and the reuse of lower dimensional domains for straightforwardly setting up a mortar thermomechanical LWR problem, i.e. the MOOSE action is employed for mechanical contact and the thermal LWR action is employed to capture the gas conductance, contact, and radiation components of gap heat transfer physics. Independently of the mortar LWR thermal action, we developed a modular approach to gap heat transfer that resides in MOOSE and can be leveraged, e.g., in metallic fuel problems. This approach, whose code design based on MOOSE’s user objects to model specific physics was proposed by the maintenance activity, is detailed in Section 3. Based on the dual mortar finite element method, the frictional contact constraints were extended to three dimensions. A block sheared in two directions in and out of contact with a rigid plane is employed in Section 4 to show the way the approach handles changes in frictional states (e.g. stick to slip) within a competitive number of Newton iterations. Equations and numerical results on the use of the VCP with Cartesian Lagrange multipliers, whose combination enables their direct condensation, are described in Section 5.3. Two-dimensional and three-dimensional BISON LWR simulations are discussed in Section 6. Particularly, a stack of five eccentric pellets with a surface defect is simulated and the effect of pellet-cladding friction is assessed. Finally, conclusions are outlined in Section 7.

42 ENGINEERING↗

Dynamic Response of a Semiactive Suspension System with Hysteretic Nonlinear Energy Sink Based on Random Excitation by means of Computer Simulation

This paper aims to investigate the property and behavior of the hysteretic nonlinear energy sink (HNES) coupled to a half vehicle system which is a nine-degree-of-freedom, nonlinear, and semiactive suspension system in order to improve the ride comfort and increase the stability in shock mitigation by using the computer simulation method. The HNES model is a semiactive suspension device, which comprises the famous Bouc–Wen (B-W) model employed to describe the force produced by both the purely hysteretic spring and linear elastic spring of potentially negative stiffness connected in parallel, for the half vehicle system. Nine nonlinear motion equations of the half vehicle system are derived in terms of the seven displacements and the two dimensionless hysteretic variables, which are integrated numerically by employing the direct time integration method for studying both the variables of vertical displacements, velocities, accelerations, chassis pitch angle, and the ride comfort and driver safety, respectively, based on the bump and random road inputs of the pseudoexcitation method as excitation signal. Simulation results show that, compared with the HNES model and the magnetorheological (MR) model coupled to the half vehicle system, the ride comfort and stability have been evidently improved. A successful validation process has been performed, which indicated that both the ride comfort and driver safety properties of the HNES model coupled to half vehicle significantly improved.

Chen, Hui↗

Nonresonant particle acceleration in strong turbulence: Comparison to kinetic and MHD simulations

Collisionless, magnetized turbulence offers a promising framework for the generation of nonthermal high-energy particles in various astrophysical sites. Yet, the detailed mechanism that governs particle acceleration has remained subject to debate. By means of 2D and 3D particle-in-cell, as well as 3D (incompressible) magnetohydrodynamic (MHD) simulations, we test here a recent model of nonresonant particle acceleration in strongly magnetized turbulence, which ascribes the energization of particles to their continuous interaction with the random velocity flow of the turbulence, in the spirit of the original Fermi model. To do so, we compare, for a large number of particles that were tracked in the simulations, the predicted and the observed histories of particles momenta. The predicted history is that derived from the model, after extracting from the simulations, at each point along the particle trajectory, the three force terms that control acceleration: the acceleration of the field line velocity projected along the field line direction, its shear projected along the same direction, and its transverse compressive part. Overall, we find a clear correlation between the model predictions and the numerical experiments, indicating that this nonresonant model can successfully account for the bulk of particle energization through Fermi-type processes in strongly magnetized turbulence. Additionally we also observe that the parallel shear contribution tends to dominate the physics of energization in the particle-in-cell simulations, while in the magnetohydrodynamic incompressible simulation, both the parallel shear and the transverse compressive term provide about equal contributions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Evaluation of phase shifts for nonrelativistic elastic scattering using quantum computers

Simulations of scattering processes are essential in understanding the physics of our universe. Computing relevant scattering quantities from ab initio methods is extremely difficult on classical devices because of the substantial computational resources needed. Here, this work reports the development of an algorithm that makes it possible to obtain phase shifts for generic nonrelativistic elastic scattering processes on a quantum computer. This algorithm is based on extracting phase shifts from the direct implementation of the real-time evolution. The algorithm is improved by a variational procedure making it more accurate and resistant to the quantum noise. The reliability of the algorithm is first demonstrated by means of classical numerical simulations for different potentials and later tested on existing quantum hardware, specifically on IBM quantum processors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A BOUT++ extension for full annular tokamak edge MHD and turbulence simulations

For tokamak edge plasma simulation, a plasma simulation framework BOUT++ employs a dual coordinate system to simulate moderate-n and high-n plasma instability with reasonable computational cost, where n is the toroidal mode number. This coordinate system however limits the computational domain to the toroidal wedge (full torus divided into N parts in the toroidal direction) for computational efficiency and the use of flute-ordering approximation in the field solver calculating the flow potential from the vorticity which may not be valid for low-n modes. Improving numerical treatment of low-n modes is however indispensable to address simulations of low-n current-driven edge localized mode (ELM), ELM control by resonant magnetic perturbations (RMPs), edge turbulence with RMPs and so on. In this work, BOUT++ is extended to simulate the interplay between $n=0$, low-n and high-n plasma components in a full annular tokamak edge domain through hybrid modeling of the flow potential and the vorticity. Low-n modes of flow potential are calculated in an orthogonal flux surface coordinate and high-n modes in the dual coordinate system separately in Fourier space. Finally, the proposed scheme can capture an interplay between $n=1$ global modes and high-n turbulence during pedestal collapse in a full annular torus domain with a circular cross section.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Pairing Correlations across the Superfluid Phase Transition in the Unitary Fermi Gas

In the two-component Fermi gas with a contact interaction, a pseudogap regime can exist at temperatures between the superfluid critical temperature $T_c$ and a temperature $T^\ast > T_c$. This regime is characterized by pairing correlations without superfluidity. However, in the unitary limit of infinite scattering length, the existence of this regime is still debated. To help address this, we have applied finite-temperature auxiliary-field quantum Monte Carlo (AFMC) methods to study the thermodynamics of the superfluid phase transition and signatures of the pseudogap in the spin-balanced homogeneous unitary Fermi gas. We present results at finite filling factor $\textit{ν}$ ≃ 0.06 for the condensate fraction, an energy-staggering pairing gap, the spin susceptibility, and the heat capacity, and compare them to experimental data when available. In contrast to previous AFMC simulations, our model space consists of the complete first Brillouin zone of the lattice, and our calculations are performed in the canonical ensemble of fixed particle number. The canonical ensemble AFMC framework enables the calculation of a model-independent gap, providing direct information on pairing correlations without the need for numerical analytic continuation. We use finite-size scaling to estimate $T_c$ at the corresponding filling factor. In this work, we find that the energy-staggering pairing gap vanishes above $T_c$, showing no pseudogap effects, and that the spin susceptibility shows a substantially reduced signature of a spin gap compared to previously reported AFMC simulations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A comparison of surrogate constitutive models for viscoplastic creep simulation of HT-9 steel

Mechanistic microstructure-informed constitutive models for the mechanical response of polycrystals are a cornerstone of computational materials science. However, as these models become increasingly more complex – often involving coupled differential equations describing the effect of specific deformation modes – their associated computational costs can become prohibitive, particularly in optimization or uncertainty quantification tasks that require numerous model evaluations. To address this challenge, surrogate constitutive models that balance accuracy and computational efficiency are highly desirable. Data-driven surrogate models, that learn the constitutive relation directly from data, have emerged as a promising solution. In this work, we develop two local surrogate models for the viscoplastic response of a steel: a piecewise response surface method and a mixture of experts model. These surrogates are designed to adapt to complex material behavior, which may vary with material parameters or operating conditions. The surrogate constitutive models are applied to creep simulations of HT-9 steel, an alloy of considerable interest to the nuclear energy sector due to its high tolerance to radiation damage, using training data generated from viscoplastic self-consistent (VPSC) simulations. In conclusion, we define a set of test metrics to numerically assess the accuracy of our surrogate models for predicting viscoplastic material behavior, and show that the mixture of experts model outperforms the piecewise response surface method in terms of accuracy.

36 MATERIALS SCIENCE↗

Theoretical modeling of a bottom-raised oscillating surge wave energy converter structural loadings and power performances

Here, this study presents theoretical formulations to evaluate the fundamental parameters and performance characteristics of a bottom-raised oscillating surge wave energy converter (OSWEC) device. Employing a flat plate assumption and potential flow formulation in elliptical coordinates, closed-form equations for the added mass, radiation damping, and excitation forces/torques in the relevant pitch-pitch and surge-pitch directions of motion are developed and used to calculate the system's response amplitude operator and the forces and moments acting on the foundation. The model is benchmarked against numerical simulations using WAMIT and WEC-Sim, showcasing excellent agreement. The sensitivity of plate thickness on the analytical hydrodynamic solutions is investigated over several thickness-to-width ratios ranging from 1:80 to 1:10. The results show that as the thickness of the benchmark OSWEC increases, the deviation of the analytical hydrodynamic coefficients from the numerical solutions grows from 3% to 25%. Differences in the excitation forces and torques, however, are contained within 12%. While the flat plate assumption is a limitation of the proposed analytical model, the error is within a reasonable margin for use in the design space exploration phase before a higher-fidelity (and thus more computationally expensive) model is employed. A parametric study demonstrates the ability of the analytical model to quickly sweep over a domain of OSWEC dimensions, illustrating the analytical model's utility in the early phases of design.

13 HYDRO ENERGY↗

Recent advances in combustion science related to hydrogen safety

Hydrogen is a key pillar in the global Net Zero strategy. Rapid scaling up of hydrogen production, transport, distribution and utilization is expected. This entails that hydrogen, which is traditionally an industrial gas, will come into proximity of populated urban areas and in some situations handled by the untrained public. To realize all their benefits, hydrogen and its technologies must be safely developed and deployed. The specific properties of hydrogen involving wide flammability range, low ignition energy and fast flame speed implies that any accidental release of hydrogen can be easily ignited. Comparing with conventional fuels, combustion systems fueled by hydrogen are also more prone to flame instability and abnormal combustion. This paper aims to provide a comprehensive review about combustion research related to hydrogen safety. It starts with a brief introduction which includes some overview about risk analysis, codes and standards. The core content covers ignition, fire, explosions and deflagration to detonation transition (DDT). Considering that DDT leads to detonation, and that detonation may also be induced directly under special circumstances, the subject of detonation is also included for completeness. The review covers laboratory, medium and large-scale experiments, as well as theoretical analysis and numerical simulation results. While highlights are provided at the end of each section, the paper closes with some concluding remarks highlighting the achievements and key knowledge gaps.

08 HYDROGEN↗

Engineering an effective three-spin Hamiltonian in trapped-ion systems for applications in quantum simulation

Trapped-ion quantum simulators, in analog and digital modes, are considered a primary candidate to achieve quantum advantage in quantum simulation and quantum computation. The underlying controlled ion–laser interactions induce all-to-all two-spin interactions via the collective modes of motion through Cirac–Zoller or Mølmer–Sørensen schemes, leading to effective two-spin Hamiltonians, as well as two-qubit entangling gates. In this work, the Mølmer–Sørensen scheme is extended to induce three-spin interactions via tailored first- and second-order spin–motion couplings. The scheme enables engineering single-, two-, and three-spin interactions, and can be tuned via an enhanced protocol to simulate purely three-spin dynamics. Analytical results for the effective evolution are presented, along with detailed numerical simulations of the full dynamics to support the accuracy and feasibility of the proposed scheme for near-term applications. With a focus on quantum simulation, the advantage of a direct analog implementation of three-spin dynamics is demonstrated via the example of matter-gauge interactions in the U(1) lattice gauge theory within the quantum link model. The mapping of degrees of freedom and strategies for scaling the three-spin scheme to larger systems, are detailed, along with a discussion of the expected outcome of the simulation of the quantum link model given realistic fidelities in the upcoming experiments. The applications of the three-spin scheme go beyond the lattice gauge theory example studied here and include studies of static and dynamical phase diagrams of strongly interacting condensed-matter systems modeled by two- and three-spin Hamiltonians.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Time-dependent phenomena in correlated materials

Understanding time-dependent processes and light-matter interaction in strongly correlated materials, and the interplay between electronic, orbital, vibrational, and spin degrees of freedom, is a cornerstone of condensed matter. These mechanisms can be proven by measuring the response of the systems to time-dependent perturbations. The corresponding time scales are dictated by the way light couples to the different excitations, and how these excitations exchange energy and momentum. Our research advances our understanding of these processes, and the interpretation of different equilibrium and time-resolved spectroscopies. Our project encompasses two main themes: (i) developing and refining computational techniques to study non-equilibrium spectroscopies including non-perturbative effects and (ii) applications to non-equilibrium phenomena. We have developed a new computational approach that works directly in the time domain: by including all the degrees of freedom involved in the scattering process (e.g. electrons, photons, neutrons), we solve the time dependent problem: a faithful numerical simulation of the experiment. By measuring the energy and momentum of the outgoing particles, we can extract information about the energy and momentum absorbed by the system. Prior to our work, people attempting to model and calculate non-equilibrium spectral functions relied on a description of the scattering cross section based on a formulation in the frequency domain, a treatment that is extremely cumbersome and complex. Our technique works in and out of equilibrium and can reproduce spectra by several spectroscopic techniques, such as time-resolved photoemission, neutron scattering, Raman, X-ray spectroscopies (RIXS, Auger, XAS, XMCD), and, by not relying on analytical approximations, yields results that reveal novel overlooked transient mechanisms. These tools provide sorely needed intuition for understanding the phenomenology of strongly correlated materials and will help experimentalists in identifying signatures of relevant excitations in pump-probe experiments, such as those conducted in DOE supported facilities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

An improved stochastic weighted particle method for boundary driven flows

Here, the stochastic weighted particle method (SWPM) is a generalization of the Direct Simulation Monte Carlo (DSMC) method where particle weights are variable and dynamic. SWPM is backed by a strong theoretical foundation but has not been critically evaluated for problems of practical interest. A thorough assessment of SWPM for boundary-driven flows reveals significant numerical artifacts near the boundary, notably a diverging heat flux. To correct the boundary heat flux, two modifications to SWPM are proposed: separated grouping and a spatially-dependent weight transfer function. To gauge the relative efficiency of SWPM in comparison to DSMC, a high-Mach-number wheel flow which forms a strong density gradient is also simulated.

97 MATHEMATICS AND COMPUTING↗