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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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At least 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A method for bounding high-order finite element functions: Applications to mesh validity and bounds-preserving limiters

We introduce a novel method for bounding high-order multi-dimensional polynomials in finite element approximations. The method involves precomputing optimal piecewise-linear bounding boxes for polynomial basis functions, which can then be used to locally bound any combination of these basis functions. This approach can be applied to any element/basis type at any approximation order, can provide local (i.e., subcell) extremum bounds to a desired level of accuracy, and can be evaluated efficiently on-the-fly in simulations. Furthermore, we show that this approach generally yields more accurate bounds in comparison to traditional methods based on convex hull properties (e.g., Bernstein polynomials). Furthermore, the efficacy of this technique is shown in applications such as mesh validity checks and optimization for high-order curved meshes, where positivity of the element Jacobian determinant can be ensured throughout the entire element, and continuously bounds-preserving limiters for hyperbolic systems, which can enforce maximum principle bounds across the entire solution polynomial.

Bounding box↗
DOE OSTI2016

High-order solution methods for grey discrete ordinates thermal radiative transfer

This work presents a solution methodology for solving the grey radiative transfer equations that is both spatially and temporally more accurate than the canonical radiative transfer solution technique of linear discontinuous finite element discretization in space with implicit Euler integration in time. We solve the grey radiative transfer equations by fully converging the nonlinear temperature dependence of the material specific heat, material opacities, and Planck function. The grey radiative transfer equations are discretized in space using arbitrary-order self-lumping discontinuous finite elements and integrated in time with arbitrary-order diagonally implicit Runge–Kutta time integration techniques. Iterative convergence of the radiation equation is accelerated using a modified interior penalty diffusion operator to precondition the full discrete ordinates transport operator.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

CAM-SE–CSLAM: Consistent Coupling of a Conservative Semi-Lagrangian Finite-Volume Method with Spectral Element Dynamics

An algorithm to consistently couple a conservative semi-Lagrangian finite-volume transport scheme with a spectral element (SE) dynamical core is presented. The semi-Lagrangian finite-volume scheme is the Conservative Semi-Lagrangian Multitracer (CSLAM), and the SE dynamical core is the National Center for Atmospheric Research (NCAR)’s Community Atmosphere Model–Spectral Elements (CAM-SE). The primary motivation for coupling CSLAM with CAM-SE is to accelerate tracer transport for multitracer applications. The coupling algorithm result is an inherently mass-conservative, shape-preserving, and consistent (for a constant mixing ratio, the CSLAM solution reduces to the SE solution for air mass) transport that is efficient and accurate. This is achieved by first deriving formulas for diagnosing SE airmass flux through the CSLAM control volume faces. Thereafter, the upstream Lagrangian CSLAM areas are iteratively perturbed to match the diagnosed SE airmass flux, resulting in an equivalent upstream Lagrangian grid that spans the sphere without gaps or overlaps (without using an expensive search algorithm). This new CSLAM algorithm is not specific to airmass fluxes provided by CAM-SE but applies to any airmass fluxes that satisfy the Lipshitz criterion and for which the Courant number is less than one.

Lauritzen, Peter Hjort↗
DOE OSTI2016

COMPARISONS OF THE FINITE-ELEMENT-WITH-DISCONTIGUOUS-SUPPORT METHOD TO CONTINUOUS-ENERGY MONTE CARLO FOR PIN-CELL PROBLEMS

The standard multigroup (MG) method for energy discretization of the transport equation can be sensitive to approximations in the weighting spectrum chosen for cross-section averaging. As a result, MG often inaccurately treats important phenomena such as self-shielding variations across a material. From a finite-element viewpoint, MG uses a single fixed basis function (the pre-selected spectrum) within each group, with no mechanism to adapt to local solution behavior. In this work, we introduce the Finite-Element-with-Discontiguous-Support (FEDS) method, whose only approximation with respect to energy is that the angular flux is a linear combination of unknowns multiplied by basis functions. A basis function is non-zero only in the discontiguous set of energy intervals associated with its energy element. Discontiguous energy elements are generalizations of bands and are determined by minimizing a norm of the difference between snapshot spectra and their averages over the energy elements. We begin by presenting the theory of the FEDS method. We then compare to continuous-energy Monte Carlo for one-dimensional slab and two-dimensional pin-cell problem. We find FEDS to be accurate and efficient at producing quantities of interest such as reaction rates and eigenvalues. Results show that FEDS converges at a rate that is approximately first-order in the number of energy elements and that FEDS is less sensitive to weighting spectrum than standard MG.

Cross sections↗
DOE OSTI2019

Type IV failure in weldment of creep resistant ferritic alloys: I. Micromechanical origin of creep strain localization in the heat affected zone

Creep strength enhanced ferritic (CSEF) steels containing 9-12wt% chromium have been extensively used in fossil-fuel-fired power plants. Despite their excellent creep resistance at high temperatures, premature failures (especially Type IV cracking) are often found in the fine-grained heat affected zone (HAZ) or intercritical HAZ of the welded components. This failure mode is preceded by the strain localization in the HAZ, as measured by the Digital Image Correlation (DIC) technique. The present work aims to develop a finite-element based computational method to determine the micromechanical and microstructural origin of the strain localization phenomenon. We construct a two-dimensional digital microstructure based on the actual microstructure of ferritic steel weldments by using the Voronoi-tessellation method, to account for the effects of its large grain-size gradients. A mechanism-based finite element method is developed for modeling the high temperature deformation resulting from a synergy of thermally activated dislocation movements, diffusional flow and grain boundary sliding. The numerical results agree well with the strain measurements by our DIC technique, particularly revealing the effect of pre-welding tempering on the evolution of strain localization in HAZ of creep resistant steel weldments. It is found that the diffusional creep with dependence on grain sizes, dislocation creep with dependence on material strength, and more importantly, grain boundary sliding, contribute synergistically to the creep strain accumulation in the HAZ, and their relative degree of significance is quantified. The creep rupture life will be investigated in the companion paper.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Elastic Modulus Estimation for Copper Syntactic Foams Reinforced with Iron Hollow Spheres of Different Wall Thicknesses

The present study estimates the effect on Young’s modulus of the percentage and thickness of iron hollow spheres reinforcing copper syntactic foams. The resulting materials were modeled by inserting hollow spheres in a random arrangement, using a combination of Discrete Element Method (DEM) for generating the sphere location coordinates and Finite Element Analysis (FEA). Estimations for syntactic foams were compared to those obtained for conventional copper foams with the same porosity. Results showed that the elastic modulus of both syntactic and conventional foams drops significantly as the percentage of spheres or porosity increases. Furthermore, the increase in the wall thickness of the iron hollow spheres leads to significant rises in the Young’s modulus. Depending on the desired mechanical properties, the outcomes presented in this work could be used for selecting the kind of foam (syntactic or conventional) and predesign some characteristics such as porosity or thickness of the spheres or pores.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Well-Balanced Second-Order Convex Limiting Technique for Solving the Serre–Green–Naghdi Equations

In this article, we introduce a numerical method for approximating the dispersive Serre–Green–Naghdi equations with topography using continuous finite elements. The method is an extension of the hyperbolic relaxation technique introduced in Guermond et al. (J Comput Phys 450:110809, 2022). It is explicit, second-order accurate in space, third-order accurate in time, and is invariant-domain preserving. It is also well balanced and parameter free. Special attention is given to the convex limiting technique when physical source terms are added in the equations. The method is verified with academic benchmarks and validated by comparison with laboratory experimental data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Asymmetrical Magnet Shape Optimization Based on S-C Mapping for Torque Profile Mitigation in Unidirectional Application of SPMS Machine

Surface-mounted Permanent Magnet Synchronous (SPMS) machines are widely used in applications that require low torque ripple, reduced vibration and acoustic noise. For those applications of SPMSM in which only unidirectional operation is needed, asymmetric design optimization show to have significant advantages over symmetric designs. In this paper, an analytical method based on Schwarz -Christoffel mapping is presented for asymmetrical magnet shape optimization in SPMS machine. In this method, permanent magnet is divided into finite cells so that each cell can be assigned with either air (OFF) or magnet (ON). The Optimization problem is solved using Genetic Algorithms (GAs). In order to remove non-manufacturable shapes, the cluster of materials and cleaning method is used and applied into magnet cells. The analytical method can significantly reduce the computation time used by optimization process as compared with methods based on Finite Element Analysis (FEA). This method is applied to a 12-pole SPMS machine. Validation of the S-C mapping method and final results are carried out using 2D and 3D finite element analysis. Here, the results obtained demonstrate that asymmetrical magnet shape improves cogging torque and torque ripple performance of SPMS machine by a significant margin.

42 ENGINEERING↗
DOE OSTI2022

Microstructure-Sensitive Uncertainty Quantification for Crystal Plasticity Finite Element Constitutive Models Using Stochastic Collocation Methods

Uncertainty quantification (UQ) plays a major role in verification and validation for computational engineering models and simulations, and establishes trust in the predictive capability of computational models. In the materials science and engineering context, where the process-structure-property-performance linkage is well known to be the only road mapping from manufacturing to engineering performance, numerous integrated computational materials engineering (ICME) models have been developed across a wide spectrum of length-scales and time-scales to relieve the burden of resource-intensive experiments. Within the structure-property linkage, crystal plasticity finite element method (CPFEM) models have been widely used since they are one of a few ICME toolboxes that allows numerical predictions, providing the bridge from microstructure to materials properties and performances. Several constitutive models have been proposed in the last few decades to capture the mechanics and plasticity behavior of materials. While some UQ studies have been performed, the robustness and uncertainty of these constitutive models have not been rigorously established. In this work, we apply a stochastic collocation (SC) method, which is mathematically rigorous and has been widely used in the field of UQ, to quantify the uncertainty of three most commonly used constitutive models in CPFEM, namely phenomenological models (with and without twinning), and dislocation-density-based constitutive models, for three different types of crystal structures, namely face-centered cubic (fcc) copper (Cu), body-centered cubic (bcc) tungsten (W), and hexagonal close packing (hcp) magnesium (Mg). Our numerical results not only quantify the uncertainty of these constitutive models in stress-strain curve, but also analyze the global sensitivity of the underlying constitutive parameters with respect to the initial yield behavior, which may be helpful for robust constitutive model calibration works in the future.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Predicting the flow stress of Zircaloy-4 under in-reactor accident conditions - 2016-0075

During loss-of-coolant accident (LOCA) and reactivity-initiated accident (RIA), nuclear fuel rods experience high heating rates that change the microstructure and properties of zirconium cladding materials. We sought to determine how different fast heating rates affect the kinetics of transformation and whether their consequences on the material yield stresses in the dual-phase region could be predicted. Phase fraction and texture of cold-rolled Zircaloy-4 were thus measured at fast heating rates similar to those experienced during LOCA and RIA by in situ high-energy synchrotron X-ray diffraction; the yield stress was also measured at different heating rates to the same dual-phase temperature by the electrical resistance method. A crystal plasticity finite-element model was used to simulate the flow stresses with the inputs of the measured phase fraction and texture. The model was calibrated using the flow stress at the heating rate of 10 deg. C s{sup -1} and used to predict the flow stress at the heating rate of 50 deg. C s{sup -1} at the same temperature. A significant shift of the β transus temperature was identified for fast heating rates in the range of 10 to 100 deg. C s{sup -1}. There was great similarity in texture at different heating rates. In the dual-phase temperature region, the α texture was almost identical to the starting texture, and the b texture was nearly random. Yield stresses of cold-rolled Zircaloy-4 decreased at a faster heating rate at the same temperature of 920 deg. C. A good agreement was found between the experimental and predicted flow stress at different heating rates, indicating this methodology can potentially be used to predict flow behavior in a fast transient regime. (authors)

36 MATERIALS SCIENCE↗
DOE OSTI2016

Uncertainty Quantification and Comparison of Weld Residual Stress Measurements and Predictions.

In pressurized water reactors, the prevention, detection, and repair of cracks within dissimilar metal welds is essential to ensure proper plant functionality and safety. Weld residual stresses, which are difficult to model and cannot be directly measured, contribute to the formation and growth of cracks due to primary water stress corrosion cracking. Additionally, the uncertainty in weld residual stress measurements and modeling predictions is not well understood, further complicating the prediction of crack evolution. The purpose of this document is to develop methodology to quantify the uncertainty associated with weld residual stress that can be applied to modeling predictions and experimental measurements. Ultimately, the results can be used to assess the current state of uncertainty and to build confidence in both modeling and experimental procedures. The methodology consists of statistically modeling the variation in the weld residual stress profiles using functional data analysis techniques. Uncertainty is quantified using statistical bounds (e.g. confidence and tolerance bounds) constructed with a semi-parametric bootstrap procedure. Such bounds describe the range in which quantities of interest, such as means, are expected to lie as evidenced by the data. The methodology is extended to provide direct comparisons between experimental measurements and modeling predictions by constructing statistical confidence bounds for the average difference between the two quantities. The statistical bounds on the average difference can be used to assess the level of agreement between measurements and predictions. The methodology is applied to experimental measurements of residual stress obtained using two strain relief measurement methods and predictions from seven finite element models developed by different organizations during a round robin study.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

Verification of the 2D Finite Element SP3 Solutions

Method(FEM) is the free geometry handling. However many of the geometries of the nuclear engineering problems are not unstructured but rather structured, such as a hexahedral, or triangular prism. Thus, the need for the use of FEM has less portion in nuclear engineering. However it is also certain that it is very hard to exclude the possibility for use of an unstructured geometry such as a PBMR core problem, fusion blanket analysis of the source problem, another design issue with an unstructured geometry. In addition, research regarding the acceleration scheme such as Coarse Mesh Finite Difference (CMFD) showed up in nuclear engineering in recent years. By considering these facts, the FEM cannot be totally exclusive. To utilize the FEM for nuclear engineering problems, several types of assistance are needed. The first is parallelization because of its slow calculation speed. The second is an acceleration scheme. With these two types of assistance the FEM can be utilized freely in the nuclear engineering field. In this research, before conducting parallelization and acceleration, the final verification for the implementation of the up-scattering treatment with an arbitrary geometry conducted through a comparison with the McCARD solution through the well-known C5G7 2D benchmark problem. Note that the earlier work for verification of the FEM for the multi-group problem without up-scattering and with a structured geometry including a mathematical formulation has already been done. The main points that will be tested here are as follows. The first is a check of the right implementation for the multi-group problem with an up-scattering cross section from the perspectives of the multiplication factor and power. The second is the transport effect for this problem by comparing the solutions from P{sub 1} and Simplified P{sub 3}(SP{sub 3}). The third is the effectiveness of the higher order basis function for the same number of unknowns. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

An improved three-point bending test method for the investigation of nanosecond laser dicing of ultrathin Si dies with Cu stabilization layer

Highlights: • A selective chemical etching method has been developed for removal of metallization layers on ultrathin Si dies for three-point bending test. • The complex elastoplastic stress distribution in the die is simplified to an elastic stress distribution. • The die sidewall fracture strength can be determined using the standard three-point bending tensile stress equation. • The characteristic fracture strengths of ultrathin Si dies were correlated to the laser-induced microstructures of the die sidewall. - Abstract: The sidewall fracture strength of ultrathin Si dies with frontside and backside metallization layers cannot be determined directly from three-point bending (3PB) test. The complex 3PB elastoplastic stress distribution makes it difficult to determine the die sidewall fracture strength by analytical method or finite element analysis due to various theoretical and practical constraints. In this work, a selective chemical etching method has been developed for complete removal of the frontside and backside metallization layers on the ultrathin die without affecting the critical microstructure and strength of the die sidewall induced by laser dicing. By removing all the metallization layers on the die, the complex 3PB elastoplastic stress distribution is simplified to an elastic stress distribution. This enables a straightforward calculation of the die sidewall fracture strength using the standard 3PB tensile stress equation for a homogeneous linear elastic material with a rectangular cross section. Two chemical etchants were evaluated and found to be suitable but FeCl{sub 3} is preferred because of the much faster etching time. With this improved 3PB test method, the effect of nanosecond laser dicing on ultrathin Si dies with backside Cu layer was investigated. The die frontside and backside characteristic fracture strengths of ultrathin Si dies with varying backside Cu thickness were determined and correlated to TEM analyses of the compositions and microstructures at the fracture origins.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Comparative analysis of plasticity-based GND density estimation methods in crystal plasticity finite element models

In crystal plasticity finite element (CPFE) simulations, accurately quantifying geometrically necessary dislocations (GNDs) is critical for capturing strain gradients in polycrystals. We compare different methods for quantifying GNDs, all of which originate from the Nye tensor, which is computed as the curl of the plastic deformation gradient. The projection technique directly decomposes the Nye tensor onto individual screw and edge dislocation components to compute GNDs. This approach requires converting a nine-component Nye tensor into densities for a larger number of dislocation systems, a fundamentally underdetermined (non-unique) process, which is resolved using L2 minimization. In contrast, when employing CPFE analysis, one could directly compute dislocation densities on each slip system using shear gradients. Projection and slip gradient methods are compared with respect to their prediction of GNDs with changing grain size, strain, and grain neighborhoods, including multigrain junctions. Although these techniques match analytical GND densities for single slip, single crystal deformation, and are consistent with anticipated overall GND trends, we find that the GND densities from projection techniques are significantly lower than those predicted from CPFE-based slip gradients in polycrystals. A suggested improvement of only using the active dislocation systems in the projection technique almost entirely resolved this mismatch.

Crystal plasticity↗
DOE OSTI2024

Adaptively remeshed multiphysical modeling of resistance forge welding with experimental validation of residual stress fields and measurement processes

Welding processes used in the production of pressure vessels impart residual stresses in the manufactured component. Computational modeling is critical to predicting these residual stress fields and understanding how they interact with notches and flaws to impact pressure vessel durability. Here, in this work, we present a finite element model for a resistance forge weld and validate it using laboratory measurements. Extensive microstructural changes, near-melt temperatures, and large localized deformations along the weld interface pose significant challenges to Lagrangian finite element modeling. The proposed modeling approach overcomes these roadblocks in order to provide a high-fidelity simulation that can predict the residual stress state in the manufactured pressure vessel; a rich microstructural constitutive model accounts for material recrystallization dynamics, a frictional-to-tied contact model is coordinated with the constitutive model to represent interfacial bonding, and adaptive remeshing is employed to alleviate severe mesh distortion. An interrupted-weld approach is applied to the simulation to facilitate comparison to displacement measures. Several techniques are employed for residual stress measurement in order to validate the finite element model: neutron diffraction, the contour method, and the slitting method. Model-measurement comparisons are supplemented with detailed simulations that reflect the configurations of the residual-stress measurement processes themselves. The model results show general agreement with experimental measurements, and we observe some similarities in the features around the weld region. Factors that contribute to model-measurement differences are identified. Finally, we conclude with some discussion of the model development and residual stress measurement strategies, including how to best leverage the efforts put forth here for other weld problems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

An integrated numerical model for coupled poro-hydro-mechanics and fracture propagation using embedded meshes

Integrated models for fluid-driven fracture propagation and general multiphase flow in porous media are valuable to the study and engineering of several systems, including hydraulic fracturing, underground disposal of waste, and geohazard mitigation across such applications. This work extends the coupled model multiphase flow and poromechanical model of Ren et al. (2018) to admit fracture propagation (FP). The coupled XFEM-EDFM scheme utilizes a separate fracture mesh that is embedded on a static background mesh. The onset and dynamics of fracture propagation are governed by the equivalent stress intensity factor (SIF) criterion. A domain-integral method (J integral) is applied to compute this information. Additionally, an adaptive time-marching scheme is proposed to rapidly restrict and grow temporal resolution to match the underlying time-scales. The proposed model is verified with analytical solutions, and shows the capability to accurately and adaptively co-simulate fluid transport and deformation as well as the propagation of multiple fractures.

42 ENGINEERING↗
DOE OSTI2025

Material Fracturing and Failure Simulation Datasets

Fracturing is a fundamental physics phenomena with broad relevance across multiple domains, ranging from infrastructure integrity, aerospace durability, reservoir production, and seismic events. We present a diverse dataset of simulated fracture evolution and material failure generated from two numerical solvers: the phase-field method and the combined finite-discrete element method (FDEM). These solvers differ in formulation, physical fidelity, and computational efficiency. The dataset includes five materials: PBX, anisotropic shale, tungsten, aluminum, and steel. For each, phase-field simulations span 400,000 cases: 200,000 under uniaxial tension and 200,000 under biaxial tension. The computationally expensive FDEM simulations include 90,000 split evenly among PBX, shale, and tungsten under uniaxial loading. All simulations begin with randomized initial fracture patterns. Each entry includes temporal data capturing fracture propagation dynamics. This comprehensive dataset is designed to support the development of foundational or surrogate machine learning approaches for predicting material failure. While no such models are introduced here, the dataset lays a robust foundation for advancing future research and innovation in these areas.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A Forward Time Stepping Heat Conduction Model for Spot Melt Additive Manufacturing

Solidification dynamics are crucial for determining microstructure development in additively manufactured parts. Multiphysics models based on finite element or finite volume methods may help gain insight for complicated phenomena such as fluid flow, keyholing, and porosity but are too computationally expensive to use for simulating actual builds. Recent analytic and semi-analytic solutions for moving heat sources in a semi-infinite three-dimensional space provide a way to accurately estimate the solidification conditions for entire builds. The downside to these methods is that, unlike finite element or finite volume methods, they cannot use the temperature distribution of the previous timesteps to march the solution forward in time. This paper provides the mathematical formulation and implementation of a forward time stepping (FTS) approach to an existing semi-analytic solution. The speed and accuracy of the two methods are then compared for various scan patterns. The result is that, for spot melts, the forward time-stepping model provides improvements in both speed and accuracy. This is especially true for longer simulations, where the simulation can be orders of magnitude faster. Finally, the longest simulation analyzed in this paper was roughly 30× faster when using the forward time-stepping model versus the straightforward implementation of the semi-analytic solution.

36 MATERIALS SCIENCE↗