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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

An IIPG-based finite element framework in MOOSE for modeling fiber reinforced composite failure governed by extrinsic cohesive laws

Fiber reinforced composites (FRC) are widely applied to many important engineering structures such as silicon carbide ceramic matrix composite (SiC CMC) of nuclear fuel claddings. Many material and structure failures are initiated at the interface between two distinctive materials, such as the debonding of interfaces of matrix/fiber of composites or bulk matrix/inclusion in metals at micro-scales. Accurate and robust modeling of these interface failures is critical to the development of novel material and structure with improved functionality. This paper presents a discontinuous Galerkin (DG) finite element method based on the Incomplete Interior Penalty scheme and its implementation in MOOSE for modeling material interface behaviors. The proposed method naturally accommodates important extrinsic cohesive zone material models and is capable of modeling the failures of material interfaces across which material properties are highly distinctive. We demonstrate a good performance of the proposed method using single fiber and multiple fiber debonding problems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

An IIPG-Based Finite Element Framework in MOOSE for Modeling Fiber Reinforced Composite Failure Governed by Extrinsic Cohesive Laws

Many material and structure failures are initiated at the interface between two distinctive materials, such as the debonding of interfaces of matrix/fiber of composites or bulk matrix/inclusion in metals at micro-scales. Accurate and robust modeling of these interface failures is critical to the design of novel material and structure with improved functionality. This paper presents a robust implementation of a discontinuous Galerkin finite element method in MOOSE based on the Incomplete Interior Penalty Galerkin scheme for modeling material interface behavior. This DG-based interface method naturally accommodates important extrinsic cohesive zone material models and is capable of modeling the failures of material interfaces across which material properties are highly distinctive. We demonstrate a good performance of the proposed method using single fiber and multiple fiber debonding problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

The Effect of Grain Boundary Facet Junctions on Segregation and Embrittlement

Junctions are discontinuities in flat grain boundaries that arise in all polycrystalline materials and are thought to play important roles in the response of a grain boundary network to thermal and mechanical loads. A key open question concerns the mechanisms by which solute segregation to junctions impacts properties of the grain boundary. Here, in this work, we investigate the influence of grain boundary facet junctions on solute embrittlement, and we present an analytical model that uses the hydrostatic stress field contributed by dislocations at multiple junctions to describe these effects. Specifically, we study junctions between {112} facets of various lengths in Au $\langle111\rangle$ Σ3 tilt grain boundaries. Copper and silver solutes are employed to determine if the effect of junctions on solute segregation and embrittlement is dependent on size relative to the host. Combined, atomistic simulation data and the analytical model show that Cu and Ag have opposite segregation responses to junctions due to the sign of the hydrostatic stress field induced by junctions. However, a positive shift in the embrittling potency is computed near junctions regardless of solute type or the stress state of the segregation site. Hence, for the conditions studied, junctions consistently shift the energetic landscape towards embrittlement.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Investigation of the notch sensitivity of tailorable long fiber discontinuous prepreg composite laminates

Tailorable discontinuous fiber composite laminates provide relative formability beyond that of continuous fiber laminates, while achieving improved mechanical performance over comparable stochastic systems. Here, in this work, the notch sensitivity of engineered prepreg platelet molded composite (PPMC) laminates is investigated using the open-hole tension (OHT) test and compared to available data for stochastic PPMCs and continuous fiber laminates made with the same material. The press-formed thermoplastic composites (AS4/PEKK) were molded with a quasi-isotropic stacking sequence. The discontinuous PPMC laminate was found to be notch insensitive with OHT strengths ranging from 145.4 MPa (CV $=$ 7%) for d/w $=$ 0.5 to 229.3 MPa (CV $=$ 9%) for d/w $=$ 0.25. The highly ordered meso-structure of the engineered PPMC laminate yields comparatively excellent mechanical properties for relatively thin laminates in contrast to stochastic systems. Both net- and gross-section failures were observed for d/w $=$ 0.25, which suggests that the engineered PPMC laminates studied here maintain a degree of inherent, internal stress concentrations that compete with those caused by geometric features such as a circular hole. Computational simulations of the OHT tests with explicitly represented platelets were found to be in good agreement with experimental measurements. The progressive failure analysis was used to conduct a numerical investigation of the stacking sequence and platelet meso-morphology.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Fuel performance uncertainty quantification and sensitivity analysis in the presence of epistemic and aleatoric sources of uncertainties

Fuel performance modeling and simulation includes many uncertain parameters from models to boundary conditions, manufacturing parameters and material properties. These parameters exhibit large uncertainties and can have an epistemic or aleatoric nature, something that renders fuel performance code-to-code and code-to-measurements comparisons for complex phenomena such as the pellet cladding mechanical interaction (PCMI) very challenging. Additionally, PCMI and other complex phenomena found in fuel performance modeling and simulation induce strong discontinuities and non-linearities that can render difficult to extract meaningful conclusions form uncertainty quantification (UQ) and sensitivity analysis (SA) studies. In this work, we develop and apply a consistent treatment of epistemic and aleatoric uncertainties for both UQ and SA in fuel performance calculations and use historical benchmark-quality measurement data to demonstrate it. More specifically, the developed methodology is applied to the OECD/NEA Multi-physics Pellet Cladding Mechanical Interaction Validation benchmark. A cold ramp test leading to PCMI is modeled. Two measured quantities of interest are considered: the cladding axial elongation during the irradiations and the cladding outer diameter after the cold ramp. The fuel performance code used to perform the simulation is FAST. The developed methodology involves various steps including a Morris screening to decrease the number of uncertain inputs, a nested loop approach for propagating the epistemic and aleatoric sources of uncertainties, and a global SA using Sobol indices. The obtained results indicate that the fuel and cladding thermal conductivities as well as the cladding outer diameter uncertainties are the three inputs having the largest impact on the measured quantities. More importantly, it was found that the epistemic uncertainties can have a significant impact on the measured quantities and can affect the outcome of the global sensitivity analysis.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Towards a unified nonlocal, peridynamics framework for the coarse-graining of molecular dynamics data with fractures

Molecular dynamics (MD) has served as a powerful tool for designing materials with reduced reliance on laboratory testing. However, the use of MD directly to treat the deformation and failure of materials at the mesoscale is still largely beyond reach. In this work, we propose a learning framework to extract a peridynamics model as a mesoscale continuum surrogate from MD simulated material fracture data sets. Firstly, we develop a novel coarse-graining method, to automatically handle the material fracture and its corresponding discontinuities in the MD displacement data sets. Inspired by the weighted essentially non-oscillatory (WENO) scheme, the key idea lies at an adaptive procedure to automatically choose the locally smoothest stencil, then reconstruct the coarse-grained material displacement field as the piecewise smooth solutions containing discontinuities. Then, based on the coarse-grained MD data, a two-phase optimization-based learning approach is proposed to infer the optimal peridynamics model with damage criterion. In the first phase, we identify the optimal nonlocal kernel function from the data sets without material damage to capture the material stiffness properties. Then, in the second phase, the material damage criterion is learnt as a smoothed step function from the data with fractures. As a result, a peridynamics surrogate is obtained. As a continuum model, our peridynamics surrogate model can be employed in further prediction tasks with different grid resolutions from training, and hence allows for substantial reductions in computational cost compared with MD. We illustrate the efficacy of the proposed approach with several numerical tests for the dynamic crack propagation problem in a single-layer graphene. Our tests show that the proposed data-driven model is robust and generalizable, in the sense that it is capable of modeling the initialization and growth of fractures under discretization and loading settings that are different from the ones used during training.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

AA2024/SiC metal matrix composites simultaneously improve ductility and cracking resistance during elevated temperature deformation

Here this study uses the stir-casting technique to combine a semi-solid AA2024 alloy directly with finely-sized β-SiC p embedded as a powder or with mechanically alloyed granules as a delivery agent. Liquid-state primary fabrication tends to form agglomerates of reinforcement particles, whereas rolling better distributes the composite constituents. Sub-micron reinforcements of low volume fractions do not significantly increase the hardness of the composite materials. Uniaxial tensile testing at elevated temperatures over a wide range of strain rates showed simultaneous increases in the ductility and crack resistance of AA2024 + SiC p granules embedded as a powder when compared to the non-reinforced control material at lower strain rates, with the same toughness as the control material. The maximum engineering strain of 252.7 ± 19.2% was observed in AA2024/SiCp at a strain rate of 10 -4 s -1 . This improvement in properties is attributed to grain refinement in the MMCs, leading to pinning events during the straining and ductility increases. The resultant impediments to grain growth and crack propagation allow the fine-sized reinforcements to control dynamic microstructural changes during fatigue. Cube {001}<100> is a dominant texture component in AA2024, whereas the Goss {011}<100> and S {123}<634> components mainly represent the texture of the discontinuously reinforced aluminum matrix.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The influence of pearlite fraction on the shock properties of ferrite–pearlite steel microstructures: Insight into the effect of second-phase particles

Here, the goal of this work is to investigate the effect of varying phase fractions on the overall spall strength and damage behavior of a material. Specifically, two plain carbon, ferrite–pearlite steels (1045 and A283) were subjected to spall recovery experiments to investigate the effect of pearlite fraction on spall strength and total damage. The A283 (20% pearlite) alloy exhibited a higher Hugoniot elastic limit and spall strength compared with 1045 (60% pearlite). Discontinuous and continuous yielding behaviors were observed at quasi-static and dynamic rates for A283 and 1045, respectively. The yielding behavior was connected to pearlite fraction and the prevalence of dislocation-emitting, ferrite/cementite interfaces. Postmortem characterization revealed cementite lamellae cracking within pearlite of 1045, suggesting that pearlite reduces spall strength by providing low-energy damage nucleation sites. The rate of damage growth and coalescence was similar between the two alloys; however, 1045 exhibited more continuous cracks than A283, which exhibited a greater prevalence of discrete voids.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Modeling wave propagation in elastic solids via high-order accurate implicit-mesh discontinuous Galerkin methods

Here, a high-order accurate implicit-mesh discontinuous Galerkin framework for wave propagation in single-phase and bi-phase solids is presented. The framework belongs to the embedded-boundary techniques and its novelty regards the spatial discretization, which enables boundary and interface conditions to be enforced with high-order accuracy on curved embedded geometries. High-order accuracy is achieved via high-order quadrature rules for implicitly-defined domains and boundaries, whilst a cell-merging strategy addresses the presence of small cut cells. The framework is used to discretize the governing equations of elastodynamics, written using a first-order hyperbolic momentum-strain formulation, and an exact Riemann solver is employed to compute the numerical flux at the interface between dissimilar materials with general anisotropic properties. The space-discretized equations are then advanced in time using explicit high-order Runge–Kutta algorithms. Several two- and three-dimensional numerical tests including dynamic adaptive mesh refinement are presented to demonstrate the high-order accuracy and the capability of the method in the elastodynamic analysis of single- and bi-phases solids containing complex geometries.

42 ENGINEERING↗
DOE OSTI2023

Microstructural, Corrosion and Mechanical Characterization of Friction-Stir Welded Joints Between Aluminum and Magnesium Alloys

Friction Stir Welding (FSW) of Aluminum-Magnesium (Al-Mg) alloys has garnered increasing attention due to its wide-ranging applications in the automotive and aerospace industries. The microstructural, corrosion, and mechanical properties of FSW Al-Mg welds under selected conditions are critical factors that must be well-investigated to ensure their durability and performance. In this study, electrochemical tests, including Open Circuit Potential (OCP), Linear Polarization Resistance (LPR), Potentiodynamic Polarization Scan (PD), and Electrochemical Impedance Spectroscopy (EIS), have been used to analyze the corrosion resistance of these welds, along with weight loss measurements through cyclic corrosion testing (CCT) and surface evolution via SEM over an 8-week period. Mechanical properties are evaluated through microindentation, nanoindentation, fatigue, and lap-shear tests. The results of the electrochemical tests reveal that the corrosion properties of the center weld zone differ from those of the two base alloys. Indentation tests indicate that the weld zone behaves differently from the base alloys. Surprisingly, the lap shear strength did not decrease significantly even after 8 weeks of cyclic corrosion testing, indicating that the joint prevented any ingress of the electrolyte. Fatigue testing showed that applying an adhesive between the Al and Mg joint improved the fatigue life to some extent, although the corrosion resistance reduced due to the discontinuous bonding of the adhesive layer. Overall, these findings highlight the importance of investigating the corrosion and mechanical properties of FSW Al-Mg welds and provide valuable insights for future modeling works.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Peridynamic modeling of cementitious materials for nuclear waste management

Radioactive and hazardous waste generated from fuel processing plants, nuclear reactors, and hospitals, requires effective management strategies. Cementitious materials are widely applied for these needs, serving as structural materials, reactive barriers, or waste forms. In these applications cracking poses a significant risk to performance, driven by inconsistent shrinkage of the components and the varying strength and permeability of their interfaces. Traditional modeling approaches face challenges in representing the complex fracture behavior of cementitious materials due to the reliance on spatial derivatives and difficulties with mesh generation. Here, to overcome these limitations, we employ peridynamics, a novel continuum mechanics formulation that uses integrals to describe mechanical equilibrium, avoiding discontinuities associated with traditional methods. Through incorporation of a bi-linear softening model and quasistatics, an experimentally validated model for Portland cement concrete samples was created. Mechanical parameters, including compressive strength and elastic modulus were validated and variation due to aggregate packing was evaluated. Additionally, sensitivity analysis of the peridynamic parameters to the bulk material properties was established. The results lay the groundwork for evaluating the impact of unique conditions of cementitious waste forms that can be assessed to improve the reliability of waste management strategies.

Aggregates↗
DOE OSTI2022

Nonlinear deformation and elasticity of BCC refractory metals and alloys

Application of isotropic pressure or uniaxial strain alters the elastic properties of materials; sufficiently large strains can drive structural transformations. Linear elasticity describes stability against infinitesimal strains, while nonlinear elasticity describes the response to finite deformations. Here, it was previously shown that uniaxial strain along [100] drives refractory metals and alloys towards mechanical instabilities. These include an extensional instability, and a symmetry-breaking orthorhombic distortion caused by a Jahn-Teller-Peierls instability that splays the cubic lattice vectors. Here we analyze these transitions in depth. Eigenvalues and eigenvectors of the Wallace tensor identify and classify linear instabilities in the presence of strain. We show that both instabilities are discontinuous, leading to discrete jumps in the lattice parameters. We provide physical intuition for the instabilities by analyzing the changes in first-principles energy, stress, bond lengths, and angles upon application of strain. Electronic band structure calculations show differential occupation of bonding and antibonding orbitals, driven by the changing bond lengths and leading to the structural transformations. Strain thresholds for these instabilities depend on the valence electron count.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Image-based modeling of coupled electro-chemo-mechanical behavior of Li-ion battery cathode using an interface-modified reproducing kernel particle method

Abstract An interface-modified reproducing kernel particle method (IM-RKPM) is introduced in this work to allow for a direct model construction from image pixels of heterogeneous polycrystalline Li-ion battery microstructures. The interface-modified reproducing kernel (IM-RK) approximation is constructed through scaling of a kernel function by a regularized distance function in conjunction with strategic placement of interface node locations. This leads to RK shape functions with either weak or strong discontinuities across material interfaces, suitable for modeling various interface mechanics. With the placement of a triple junction node and distance-based scaling of kernel functions, the resulting IM-RK shape function also possesses proper discontinuities at the triple junctions. This IM-RK approximation effectively remedies the well-known Gibb’s oscillation in the smooth approximation of discontinuities. Different from the conventional meshfree approaches for interface discontinuities, this IM-RK approach is done without additional degrees of freedom associated with the enrichment functions, and it is formulated with the standard procedures in the RK shape function construction. This work focuses on identifying the accuracy and convergence properties of IM-RKPM for modeling the coupled electro-chemo-mechanical system. A linear patch test is formulated and numerically tested for the electro-chemo-mechanical coupled problem with a Butler–Volmer boundary condition representing the physical conditions in Li-ion battery microstructures. This is followed by verification of the optimal rates of convergence of IM-RKPM for solving the coupled problem with higher order solutions. The image-based modeling of Li-ion battery microstructures in the numerical examples demonstrates the applicability of the proposed method to realistic Li-ion battery materials modeling.

25 ENERGY STORAGE↗
DOE OSTI2022

Meshfree Methods for Modeling Chemo-Mechanical Cathode Cracking in Li-Ion Batteries

Through repeated charging and discharging, the electrodes of a Li-ion battery experience cyclic loading causing swelling and contraction due to the movement of lithium, also known as intercalation. This research focuses specifically on the chemo-mechanical cracking in the cathode. Because cathode particles are comprised of many randomly-oriented grains, which have highly anisotropic material properties, the expansion and contraction is very non-uniform. As a result, stress concentrations tend to form between grains, which necessitates the modeling of crack propagation largely along grain boundaries. Chemo-mechanical models are simulated mainly by two methods: the cohesive zone model (CZM) and the continuous damage model (CDM). The CZM is more accurate at capturing the sharp discontinuities of a crack but is very computationally expensive and intractable for large-scale models as a result. Conversely, the CDM is easily computed but not well-suited to easily allow for discontinuous field variables, which are inherent across a crack. This study aims to improve the CDM's ability to capture discontinuous cracks. Current versions of the CDM use the finite element method (FEM), which is one of the most widely used approaches for spatial discretization. This research investigates the use of the Reproducing Kernel Particle Method (RKPM), a meshfree method, for spatial discretization and aims to achieve a chemo-mechanical crack propagation model that achieves both intermediate accuracy and computational time between a CDM and CZM. To gain a better understanding of how the meshfree model compares to the current FEM model in capturing cathode crack propagation, further investigation is needed.

cathode cracking↗
DOE OSTI2026

A cell-centered AMR-ALE framework for 3D multi-material hydrodynamics. Part II: linesweep ALE rezoning for nonconformal block-structured AMR meshes

The simulation of flows presenting contact discontinuities, vorticity, and large variations in spatial scales can be performed in a framework coupling Arbitrary Lagrangian Eulerian (ALE) algorithms and Adaptive Mesh Refinement (AMR). This coupling requires adaptation of ALE rezoning techniques to meshes containing nonconformal nodes arising from both the AMR topology and the junction of mesh blocks. Here, in this paper, we present an ALE rezoning strategy that is compatible with such meshes, and that can also act as a disentangling algorithm. Emphasis is put on an algorithm that respects intrinsic Lagrangian mesh properties in order to preserve accuracy around discontinuities. To that end, we adapt the weighted linesweep algorithm to nonconformal block-structured AMR meshes. Then, we present control parameters introduced in the method for it to be applicable in practical situations. Notably, the method is coupled to a specific metric optimization in order to palliate some shortcomings of the linesweep method. Finally, numerical test cases are presented that feature the capabilities of the ALE-AMR algorithm for flows that present discontinuities, vorticity, and a variety of scales. Notably, we show that our ALE-AMR algorithm gives results at least similar to Euler-AMR, but provides better accuracy in cases where discontinuities are involved, thanks to a method that respects the Lagrangian features of the mesh. Additionally, it enables Euler-AMR-like computations on domains with temporally varying domain boundaries.

Adaptive mesh refinement↗
DOE OSTI2024

X-ray photoelectron spectroscopy of epitaxial films and heterostructures

X-ray photoelectron spectroscopy is a powerful experimental technique that yields invaluable information on a range of phenomena that occur in solids, liquids, and gasses. The binding energy and shape of a photoemission peak is sensitive not only to the atomic number, valence and orbital from which the electron is ejected, but also to complex many-body effects that accompany photoemission. Provided the influences of these different drivers of spectral line shapes can be disentangled, a great deal can be learned about the electronic structures of specific atoms in the material of interest. In addition to these largely local effects, the long-range electrostatic environment and resulting electric potential at the emitting atom have a direct effect on the measured binding energies. Furthermore, this fact opens the door to extracting information about the dependence of the valence and conduction band minima on depth below the surface, which in turn allows both vertical and lateral electrical transport data to be better understood. One purpose of this Report is to describe how the different physical forces described above impact spectral properties of complex oxide epitaxial films. This class of materials typically incorporates transition metal cations in different valences and of all the elements, these exhibit the most complex core-level spectra. A second purpose is to show how a comprehensive understanding of local physical effects in x-ray photoemission allows one to extract detailed information on internal electric fields and band edge discontinuities in heterostructures involving complex oxides from core-level line shapes.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Additive Manufacturing Flaw Assessment Methodology

An evolution fatigue data and flaw tolerance of components produced using the Powder Bed Fusion (PBF) Additive Manufacturing (AM) process is documented in this report. Initial differences in fatigue data for AM components compared to smooth bar fatigue data indicated a need for a more detailed analysis of AM data available in technical literature. The investigation was initiated to support the development of a fatigue analysis methodology for AM components to support the of codification of AM technology for pressure equipment. The project was initiated to collect and analyze stainless steel 304L and 316L AM fatigue test data and corresponding process and quality information to develop S-N and E-N based fatigue data representation. Additional AM fatigue test data including Inconel Ti-6-4 and aluminum alloys were also considered for comparison purposes Metallic AM parts tend to contain various forms of defects distributed throughout the part. If an AM part is subjected to fatigue loading in service, a fatigue analysis needs to be performed during the design process to ensure an acceptable service life for the part. Post-process machining and polishing do not to improve fatigue resistance in any significant degree. The low cycle fatigue regime is of particular interest to this project in support of flaw acceptance criteria currently under development by ASME’s BPTCS/BNCS. Internal defects become exposed as external surface defects during machining for the machining of the AM part to final dimensions. This implies that as long as inherent AM defects are within a controlled limit in terms of both size and distribution characteristics, the corresponding fatigue test data in terms of either S-N (stress life) or E-N (strain life) can be investigated and characterized to establish fatigue properties of AM parts for design and fatigue evaluation purposes. The resulting S-N or E-N curves and their scatter bands can be used to derive fatigue design allowable stress values by capturing the effects of distributed discontinuities within an acceptable limit.

36 MATERIALS SCIENCE↗