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DOE OSTI2024

Cohesive phase-field chemo-mechanical simulations of inter- and trans- granular fractures in polycrystalline NMC cathodes via image-based 3D reconstruction

The optimal design and durable utilization of lithium-ion batteries necessitates an objective modeling approach to understand fracture and failure mechanisms. This paper presents a comprehensive chemo-mechanical modeling study focused on elucidating fracture-induced damage and degradation phenomena in the polycrystalline Li $\mathcal{x}$ Ni 0.5 Mn 0.3 Co 0.2 O 2 (NMC532) cathode. An innovative approach that utilizes image-based reconstructed 3D geometry as finite element (FE) mesh input is employed to enhance the precision in capturing the convoluted architecture and morphological features. For accurately representing the intricate crack configurations within the polycrystalline system, we adopted the cohesive phase-field fracture (CPF) model. Through the integration of advanced image-based geometry reconstruction technique and the promising CPF modeling approach, lithium (de)intercalation induced crack evolution (e.g., nucleation, propagation, branching and diverse modes including inter-/trans-(intra-) granular patterns) and the resulting chemical degradation can be precisely captured, which is also compared and validated with numerical predictions using a continuum damage model. In particular, this model predicts fracture induced degradation under varying fracture properties of grain boundaries and charging rates; the conclusion that NMC particles comprised of larger grains are predicted to have less degradation than those with smaller grains can also be drawn. This comprehensive analysis provides valuable insights into the fracture and degradation within polycrystalline NMC cathodes.

25 ENERGY STORAGE↗

DOE OSTI2021

A Poisson–Nernst–Planck Model of Ion Transport and Interface Segregation in Metal–Insulator–Semiconductor Structures and Solar Cells

A numerical model that describes the transport of mobile ionic species in metal–insulator–semiconductor (MIS) and photovoltaic (PV) devices subject to temperature and voltage stress is presented. The finite element method (FEM) is used to solve the Nernst–Planck equation while imposing Poisson's equation self-consistently as a restriction for the electrostatic potential. This allows the contribution of the ionic species to the potential to be taken into account. Using a variational formulation eases the implementation of diverse boundary conditions, including the incorporation of segregation kinetics at the device interfaces. Segregation across the dielectric–semiconductor interface is relevant to modeling the electronic device degradation in systems where contamination reaches the semiconductor. The model in closed systems with no-flux boundary conditions is validated first. In the limiting case of low contamination levels with respect to the gate bias, the FEM solution matches analytically derived approximations. Then, the implementation is broadened to include an open boundary at the dielectric–semiconductor interface to account for leakage of ions. The predicted time dependence of the flatband voltage in Na-contaminated MIS test structures agrees well with measurements. This model successfully captures the role of long-range ion transport at concentrations of relevance to electronic and PV device instability and neuromorphic computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Production of Very Light Elements and Strontium in the Early Ejecta of Neutron Star Mergers

Abstract We study the production of very light elements ( Z < 20) in the dynamical and spiral-wave wind ejecta of binary neutron star mergers by combining detailed nucleosynthesis calculations with the outcome of numerical relativity merger simulations. All our models are targeted to GW170817 and include neutrino radiation. We explore different finite-temperature, composition-dependent nuclear equations of state, and binary mass ratios, and find that hydrogen and helium are the most abundant light elements. For both elements, the decay of free neutrons is the driving nuclear reaction. In particular, ∼0.5–2 × 10 −6 M ⊙ of hydrogen are produced in the fast expanding tail of the dynamical ejecta, while ∼1.5–11 × 10 −6 M ⊙ of helium are synthesized in the bulk of the dynamical ejecta, usually in association with heavy r -process elements. By computing synthetic spectra, we find that the possibility of detecting hydrogen and helium features in kilonova spectra is very unlikely for fiducial masses and luminosities, even when including nonlocal thermodynamic equilibrium effects. The latter could be crucial to observe helium lines a few days after merger for faint kilonovae or for luminous kilonovae ejecting large masses of helium. Finally, we compute the amount of strontium synthesized in the dynamical and spiral-wave wind ejecta, and find that it is consistent with (or even larger than, in the case of a long-lived remnant) the one required to explain early spectral features in the kilonova of GW170817.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Design and Analysis of Multifidelity Finite Element Simulations

Abstract The numerical accuracy of finite element analysis (FEA) depends on the number of finite elements used in the discretization of the space, which can be varied using the mesh size. The larger the number of elements, the more accurate the results are. However, the computational cost increases with the number of elements. In current practice, the experimenter chooses a mesh size that is expected to produce a reasonably accurate result, and for which the computer simulation can be completed in a reasonable amount of time. Improvements to this approach have been proposed using multifidelity modeling by choosing two or three mesh sizes. However, mesh size is a continuous parameter, and therefore, multifidelity simulations can be performed easily by choosing a different value for the mesh size for each of the simulations. In this article, we develop a method to optimally find the mesh sizes for each simulation and satisfy the same time constraints as a single or a double mesh size experiment. A range of different mesh sizes used in the proposed method allows one to fit multifidelity models more reliably and predict the outcome when meshes approach infinitesimally small, which is impossible to achieve in actual simulations. We illustrate our approach using an analytical function and a cantilever beam finite element analysis experiment.

Engineering↗

DOE OSTI2022

Modelling the Lyman-α forest with Eulerian and SPH hydrodynamical methods

ABSTRACT We compare two state-of-the-art numerical codes to study the overall accuracy in modelling the intergalactic medium and reproducing Lyman-α forest observables for DESI and high-resolution data sets. The codes employ different approaches to solving both gravity and modelling the gas hydrodynamics. The first code, Nyx, solves the Poisson equation using the Particle-Mesh (PM) method and the Euler equations using a finite-volume method. The second code, CRK-HACC , uses a Tree-PM method to solve for gravity, and an improved Lagrangian smoothed particle hydrodynamics (SPH) technique, where fluid elements are modelled with particles, to treat the intergalactic gas. We compare the convergence behaviour of the codes in flux statistics as well as the degree to which the codes agree in the converged limit. We find good agreement overall with differences being less than observational uncertainties, and a particularly notable ≲1 per cent agreement in the 1D flux power spectrum. This agreement was achieved by applying a tessellation methodology for reconstructing the density in CRK-HACC instead of using an SPH kernel as is standard practice. We show that use of the SPH kernel can lead to significant and unnecessary biases in flux statistics; this is especially prominent at high redshifts, z ∼ 5, as the Lyman-α forest mostly comes from lower-density regions that are intrinsically poorly sampled by SPH particles.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

ThinCurr: An open-source 3D thin-wall eddy current modeling code for the analysis of large-scale systems of conducting structures

In this paper we present a new thin-wall eddy current modeling code, ThinCurr, for studying inductively-coupled currents in 3D conducting structures -- with primary application focused on the interaction between currents flowing in coils, plasma, and conducting structures of magnetically-confined plasma devices. The code utilizes a boundary finite element method on an unstructured, triangular grid to accurately capture device structures. The new code, part of the broader Open FUSION Toolkit, is open-source and designed for ease of use without sacrificing capability and speed through a combination of Python, Fortran, and C/C++ components. Scalability to large models is enabled through use of hierarchical off-diagonal low-rank compression of the inductance matrix, which is otherwise dense. Ease of handling large models of complicated geometry is further supported by automatic determination of supplemental elements through a greedy homology approach. Here, a detailed description of the numerical methods of the code and verification of the implementation of those methods using cross-code comparisons against the VALEN code and Ansys commercial analysis software is shown.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Thermomechanical analysis and modeling of a high-temperature light trapping planar cavity solar receiver

The development of durable particle-based high-temperature solar receivers is critical for advancing concentrating solar-thermal (CST) technologies to enable high-efficiency power generation and industrial process heat. Here, this study presents a computational framework to evaluate the thermomechanical performance of a proposed enclosed light-trapping planar cavity receiver designed for particle-based thermal energy systems. The receiver incorporates absorptive cavities and fluidized particle-bed channels to enhance heat capture and reduce thermal losses. Finite element analysis (FEA) is employed to assess stress, strain, and creep-fatigue behavior under concentrated solar flux using realistic thermal boundary conditions derived from coupled system models and experimental assembly parameters. The analysis investigates the influence of particle-to-wall heat transfer coefficients (HTC) ranging from 800 to 1800 W/m 2 .K on the thermomechanical response of six candidate high-temperature alloys: Alloy 740H, Alloy 282, Alloy 617, 316H, Alloy 230, and 800H. Results show that increasing HTC reduces thermal gradients, leading to lower stresses and strains and extended minimum predicted creep life. While all materials satisfy fatigue life requirements under the investigated conditions, significant differences in creep resistance are observed. Alloy 740H consistently exhibits the longest minimum predicted creep life and the most favorable durability margins, followed by Alloy 282, with the remaining materials showing reduced creep resistance under identical loading. The reported creep lives are conservative lower-bound estimates intended for comparative material evaluation. This framework highlights the critical roles of material selection and geometry optimization in improving mechanical durability and reliability of solar-thermal receivers, forming a foundation for future experimental validation and design optimization.

14 SOLAR ENERGY↗

DOE OSTI2022

Modeling the viscoplastic behavior of a semicrystalline polymer

In this study, a complex constitutive relation is identified using inverse modeling with the nominal mechanical response as sole experimental input. The methodology is illustrated for a semicrystalline thermoplastic in the presence of strain localization at finite deformations. The experimental database includes cylindrical tensile bars, compression pins and round notched bars loaded at strain rates spanning up to five decades and temperatures below and above T g . The data is organized into a calibration set and a validation set. The response of tensile specimens is determined using finite element analyses and a two-phase constitutive relation for semicrystalline polymers that accounts for temperature- and rate-sensitive plastic flow, pressure-sensitivity, small-strain softening and large-strain orientational hardening of the amorphous phase, along with the evolution of crystallinity. The large number of constitutive parameters is identified using an optimization tool coupled with the finite element solver and the calibration set from experiments. The methodology is shown to be successful in predicting the response of round notched bars and replicating the effects of temperature and strain rate on the severity of necking in tensile bars. The proposed model identification strategy is both simple and effective in comparison with other elaborate methods that attempt to access intrinsic behavior directly from high-fidelity experimental measurements.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Atomic-scale mechanisms of void strengthening in tungsten

Neutron and heavy-ion irradiation of tungsten produces nanometer-size vacancy voids, gas-filled bubbles and dislocation loops. These defect features can affect mechanical properties and the impact can be quite significant because of their high density. Understanding the basic mechanisms of mechanical properties degradation is necessary for predicting radiation effects. Predictions can be made using discrete dislocation dynamics or/and finite element approaches which, however, need local interaction mechanisms as inputs. Such knowledge can be provided only by atomic-scale modeling. This paper reports the results of an extensive atomic-scale modeling study of the interactions between moving edge dislocations and voids in tungsten. Furthermore, the main focus is on the effects of the void size and ambient temperature. Critical resolved shear stress was calculated for voids up to 9 nm in diameter. Atomistic results are compared with the theoretical approach and with those obtained earlier for voids in body centered cubic (bcc) iron. An important role of the void surface has been revealed.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Co-training of multiple neural networks for simultaneous optimization and training of physics-informed neural networks for composite curing

This paper introduces a Physics-Informed Neural Network (PINN) technique that co-trains neural networks (NNs) that represent each function in a system of equations to simultaneously solve equations representing an out-of-autoclave (OOA) cure process while conducting optimization in adherence to process requirements. Specifically, this co-training approach benefits from using NNs to represent OOA inputs (air temperature profile) and outputs (part and tool temperature profiles and degree of cure). Production requirements can then be levied on the inputs, such as maximum air temperature and minimum cure cycle, and simultaneously on the outputs, such as degree of cure, maximum part temperature, and part temperature rate limits. The technique is validated with finite element (FE) simulations and physical experiments for curing a Toray T830H-6 K/3900-2D composite panel. Furthermore, this novel approach efficiently models and optimizes the OOA cure process.

Composite curing↗

DOE OSTI2020

A coupled cluster framework for electrons and phonons

Here, we describe a coupled cluster framework for coupled systems of electrons and harmonic phonons. Neutral and charged excitations are accessed via the equation-of-motion version of the theory. Benchmarks on the Hubbard–Holstein model allow us to assess the strengths and weaknesses of different coupled cluster approximations, which generally perform well for weak to moderate coupling. Finally, we report progress toward an implementation for ab initio calculations on solids and present some preliminary results on finite-size models of diamond with a linear electron–phonon coupling. We also report the implementation of electron–phonon coupling matrix elements from crystalline Gaussian type orbitals within the PySCF program package.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

A Review of the Mechanical Properties of Materials Used in Nb 3 Sn Magnets for Particle Accelerators

Superconducting magnets experience significant thermo-mechanical loads throughout their life cycle. These are introduced by the electro-magnetic forces during powering, but also by the prestress applied in many magnet designs. Further to this, the large thermal excursion that components of different materials experience can generate significant internal forces. The loads are also experienced by the superconducting coils, whose critical current can decrease as a consequence of the applied strain. It is then crucial to predict the overall mechanical behavior and conservatively design a magnet, avoiding failure of the mechanical components and of the superconducting coils. Finite Element Analysis (FEA) is generally used to perform these tasks, but its results rely heavily on the material properties and models used. This is in particular true for the coil composite, which is simplified to allow reasonable model sizes in full magnet models. Here we present the state-of-art knowledge of the mechanical properties of the materials mostly used in superconducting magnet construction. We review elastic and plastic properties at room and cryogenic temperature, thermal contraction, and summarize the state-of-art failure criteria for these materials. Finally, the paper summarizes the present understanding of the mechanical behavior and limits of Nb3Sn coils. For the first time, an orthotropic failure criteria is proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Enhanced Inductance and Winding Loss Model for Coupled Inductors

An enhanced model for coupled inductors with significant fringing effect is developed in the form of equivalent circuit. The equivalent circuit is derived from a physical model that captures the flux paths through a leakage inductor and two mutual inductors on the primary and secondary side. A mutual winding resistor is added in parallel with the mutual inductor to model the winding loss affected by the fringing flux that penetrates the winding. The equivalent circuit is verified by finite-element simulation (FES) and successfully predicts the open-circuit winding loss and winding loss variation with phase-shift impact.

Xue, Lincoln↗

DOE OSTI2023

On Practical Aspects of Variational Consistency in Contact Dynamics

Usage of contact mechanics methodologies is a pervasive modeling requirement in dynamic simulations. While for some trivial problems, solutions taken from analytical geometry are available, use of a finite element framework is common to achieve formulation generality. This work explores two dynamic contact formulations: one based on the traditional node-to-segment (NTS) approach, and a variationally consistent segment-to-segment (STS) mortar formulation. The NTS formulation employed here enforces the constraints kinematically (i.e., the interpenetration is enforced to the solver tolerance), whereas the mortar approach uses Lagrange multipliers to enforce the contact constraints. Both approaches are implemented in the open-source finite element framework Multiphysics Object-Oriented Simulation Environment (MOOSE). The results highlight two relevant contact-interface-related dynamic phenomena in finite element simulations. First, stabilization of contact constraints is discussed, taking into account the evolution of the total energy in a benchmark problem. Second, the influence of finite element discretization on both of the aforementioned contact formulations is analyzed by exercising a large-deformation example with continuous relative sliding. Variationally consistent contact approaches such as the mortar formulation lead to improved energy preservation and avoid spurious excitation of the system's frequencies. This is especially relevant in settings where inertia and vibrations are of importance.

42 ENGINEERING↗

DOE OSTI2025

MOOSE Web Server Interface: A Message-based External Interface for Multiphysics Simulations

The Multiphysics Object-Oriented Simulation Environment (MOOSE) framework is a C++ toolkit designed to streamline the development of finite element and finite volume applications. It offers an interface for input-based coupling of these applications to create multiscale, multiphysics models. We introduce a new capability that enables external applications to integrate with MOOSE-based applications in situ via a web server using HTTP requests. An example of this integration is provided, where a MOOSE thermal-fluids solve has a boundary condition that is driven by an external Python application. Additionally, the coupling of the Python-based OpenMC depletion solver with the Cardinal application is demonstrated. A multiphysics model of a pressurized water reactor, incorporating neutronics, heat conduction, thermal-fluids, and depletion, is presented to showcase this new Cardinal capability that is enabled by the MOOSE web server capability.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

MOOSE Web Server Interface: A Message-based External Interface for Multiphysics Simulations

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Scale bridging damage model for quasi-brittle metals informed with crack evolution statistics

Computationally efficient methods for bridging length scales, from highly resolved micro/meso-scale models that can explicitly model crack growth, to macro-scale continuum models that are more suitable for modeling large parts, have been of interest to researchers for decades. In this work, an improved brittle damage model is presented for the simulation of dynamic fracture in continuum scale quasi-brittle metal components. Crack evolution statistics, including the number, length, and orientation of individual cracks, are extracted from high-fidelity, finite discrete element method (FDEM) simulations and used to generate effective material moduli that reflect the material’s damaged state over time. This strategy allows for the retention of small-scale physical behaviors such as crack growth and coalescence in continuum scale hydrodynamic simulations. However, the high-fidelity simulations required to generate the crack statistics are computationally expensive. Thus, steps were taken to produce a flexible constitutive model to reduce the number of costly high-fidelity simulations needed to produce accurate results. A new stress based degradation criterion is introduced for the degradation of individual material zones. This allows for the development of a heterogeneous damage distribution within the bulk material. Then a flow stress model is added to the hydrodynamic simulation to account for plasticity in quasi-brittle materials. As a result, the effective moduli model can be applied to a larger range of materials. The effective moduli constitutive model is used to simulate beryllium flyer plate experiments. The results from the continuum scale simulations using statistics from a single high-fidelity simulation are found to be in excellent agreement with numerical and experimental velocity interferometer data. The same set of crack statistics are used to extrapolate the results of a higher rate flyer plate case using the effective moduli model. In conclusion, the extension of this model to higher rate cases shows promise for further reducing the number of costly high-fidelity simulations needed to generate crack statistics.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Assessment Approach to Advanced Fuel Models

This document constitutes completion of the NEAMS milestone M3MS-21IN0201016, which is titled: Assessment of advanced fuel improvements. In this report we present: (1) simulations of separate effects creep tests for uranium alloy and HT-9; (2) examples of standardizing and updating metallic fuel assessments to include the latest models and key output figures of merit, which is coordinated with LANL to better evaluate advanced models; (3) examples of how the FIPD database at ANL is integrated into metallic fuel assessment cases; and finally (4) documentation of fuel-specific figures of merit and the BISON review process for assessments with best practices for preparing and reviewing finite element simulations in the appendix.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗