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At least 1,117 records · Page 62

Predicting the mechanical response of oligocrystals with deep learning

In this study, we employ data-driven homogenization approaches to predict the particular mechanical evolution of polycrystalline aggregates with tens of individual crystals. In these oligocrystals the differences in stress response due to microstructural variation is pronounced. Shell-like structures produced by metal-based additive manufacturing and the like make the prediction of the behavior of oligocrystals technologically relevant. The predictions of traditional homogenization theories based on grain volumes are not sensitive to variations in local grain neighborhoods. Direct simulation of the local response with crystal plasticity finite element methods is more detailed, but the computations are expensive. To represent the stress-strain response of a polycrystalline sample given its initial grain texture and morphology we have designed a novel neural network that incorporates a convolution component to observe and reduce the information in the crystal texture field and a recursive component to represent the causal nature of the history information. This model exhibits accuracy on par with crystal plasticity simulations at minimal computational cost per prediction.

36 MATERIALS SCIENCE↗

Simulation toolkit for digital material characterization of large image-based microstructures

In this paper, an efficient image-based simulation toolkit for material characterization is presented, which is scalable to work from personal computers to workstations. The effective thermal conductivity, elasticity, and permeability are evaluated employing a computational homogenization framework based on the Finite Element Method (FEM). Two complementary open-source packages are presented: one developed in Python, which can convert digital images into voxel meshes (pyTomoviewer); the other developed in Julia, that can run numerical simulations to compute effective material properties (chpack). Also, a CUDA C version of chpack is provided (chfem_gpu). They were designed to deal with large multi-phase models, so strategies were devised to minimize their memory footprint, while avoiding a high toll on execution time. The voxel-based approach significantly simplifies the FEM meshes and allows efficient matrix-free implementations. In that sense, to handle large linear systems of equations, the element-by-element (EBE) technique is adopted, in conjunction with a low-memory implementation of the Preconditioned Conjugate Gradient (PCG) method. Finally, the code was thoroughly tested on an artificial geometry made of a square array of cylinders, for which analytical solutions exist, as well as on a real micro-tomographic reconstruction of FiberForm TM , a carbon preform commonly used in thermal protection systems.

36 MATERIALS SCIENCE↗

OpenSn: A massively parallel, open-source simulation environment for discrete ordinates radiation transport

OpenSn is an open-source, massively parallel deterministic radiation transport code for solving the discrete-ordinates ( S N ) form of the Boltzmann transport equation on unstructured, arbitrary polyhedral meshes. It supports high-fidelity simulations involving steady-state, eigenvalue, and adjoint problems for neutral particles (e.g., neutrons, photons, multi-particles), using the multigroup approximation in energy. OpenSn combines angular discretization via discrete ordinates with a discontinuous Galerkin finite element method (DGFEM) in space, enabling accurate resolution of transport physics on arbitrary polyhedral cells, included locally refined spatial grids. It includes multiple angular quadrature types, including locally refined angular quadratures. Written in modern C++ with a Python API, OpenSn runs efficiently on platforms ranging from laptops to supercomputers. The transport sweep algorithm is implemented using a task-based, directed-acyclic-graph (DAG) approach for each angle and supports asynchronous parallelism across thousands of MPI ranks. Group-set aggregation improves compute intensity, and synthetic acceleration techniques (e.g., diffusion synthetic acceleration, second-moment method) enhance solver convergence. OpenSn has been verified on reactor physics problems and demonstrated excellent weak and strong scaling performance on more than 32,768 processes, making it a versatile and robust platform for large-scale transport simulations in complex geometries.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Mechanical and electrochemical response of a LiCoO 2 cathode using reconstructed microstructures

As LiCoO 2 cathodes are charged, delithiation of the LiCoO 2 active material leads to an increase in the lattice spacing, causing swelling of the particles. When these particles are packed into a bicontinuous, percolated network, as is the case in a battery electrode, this swelling leads to the generation of significant mechanical stress. In this study we performed coupled electrochemical-mechanical simulations of the charging of a LiCoO 2 cathode in order to elucidate the mechanisms of stress generation and the effect of charge rate and microstructure on these stresses. Energy dispersive spectroscopy combined with scanning electron microscopy imaging was used to create 3D reconstructions of a LiCoO 2 cathode, and the Conformal Decomposition Finite Element Method is used to automatically generate computational meshes on this reconstructed microstructure. Replacement of the ideal solution Fickian diffusion model, typically used in battery simulations, with a more general non-ideal solution model shows substantially smaller gradients of lithium within particles than is typically observed in the literature. Using this more general model, lithium gradients only appear at states of charge where the open-circuit voltage is relatively constant. While lithium gradients do affect the mechanical stress state in the particles, the maximum stresses are always found in the fully-charged state and are strongly affected by the local details of the microstructure and particle-to-particle contacts. These coupled electrochemical-mechanical simulations begin to yield insight into the partitioning of volume change between reducing pore space and macroscopically swelling the electrode. Lastly, preliminary studies that include the presence of the polymeric binder suggest that it can greatly impact stress generation and that it is an important area for future research.

25 ENERGY STORAGE↗

Cost-Performance Trade-off in thermoelectric air conditioning system with graded and constant material properties

Thermoelectric (TE) air cooling is a solid-state technology that has the potential to replace conventional vapor compression-based air conditioning. In this paper, we present a detailed system-level modeling for thermoelectric air conditioning system with position-dependent (graded) and constant material properties. Strategies for design optimization of the system are provided in terms of cost-performance trade-off. Realistic convection heat transfer at both sides of the system are taken into account in our modeling. Here, the effects of convection heat transfer coefficients, air flowrate, and thermoelectric material properties are investigated with varying key parameters such as TE leg thickness, module fill factor, and input current. Both constant material properties and graded properties are considered for the TE materials, and they are compared in terms of the degree of cooling, coefficient of performance (COP), and power consumption. For graded materials, we employ one-dimensional finite element methods to solve the coupled electrical and thermal current equations with arbitrary profile of material properties varying with position along the TE legs. We find that graded materials can enhance the degree of cooling, but only at the expense of COP, compared to the case of constant property materials. With constant material properties of ZT = 1 and relatively low electric current, the power consumption of TE coolers can be lower than those of conventional air conditioners at an equivalent cooling capacity. Considering additional advantages such as demand-flexible operation, low noise, and high scalability, thermoelectric cooling could be a competitive technology for future air conditioning applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

The Thick Level-Set model for dynamic fragmentation

The Thick Level-Set (TLS) model is implemented to simulate brittle media undergoing dynamic fragmentation. This non-local model is discretized by the finite element method with damage represented as a continuous field over the domain. A level-set function defines the extent and severity of damage, and a length scale is introduced to limit the damage gradient. Numerical studies in one dimension demonstrate that the proposed method reproduces the rate-dependent energy dissipation and fragment length observations from analytical, numerical, and experimental approaches. In conclusion, additional studies emphasize the importance of appropriate bulk constitutive models and sufficient spatial resolution of the length scale.

97 MATHEMATICS AND COMPUTING↗

Environmental influence on cracking and debonding of electrically conductive adhesives

Electrically conductive adhesives (ECAs) are starting to replace metallic solders in recent designs of photovoltaic (PV) modules. This transition represents a significant material change, and a proper understanding of the durability and reliability of the new interconnect needs to be established. This paper presents our continued work on developing a degradation model for ECA interconnects in PV modules. Here, we characterize the fracture mechanics properties of an epoxy-based ECA, for both critical and subcritical, mode I and mode II loading conditions. Emphasis is on the influence of different environmental conditions such as temperature and humidity. We use the Finite Element Method to account for residual stresses, induced by temperature changes and moisture absorption, and correct the apparent fracture toughness. We found that high moisture levels not only can weaken the fracture resistance of the ECA interconnect, but can also promote subcritical debonding at significantly lower driving forces than in dry environments.

42 ENGINEERING↗

Stress intensity factor models using mechanics-guided decomposition and symbolic regression

The finite element method can be used to compute accurate stress intensity factors (SIFs) for cracks with complex geometries and boundary conditions. In contrast, handbook solutions act as surrogate SIF models that provide significantly faster evaluation times. However, the development of conventional surrogate SIF models relies on manual development based on low-order parameterizations. This limits surrogate model accuracy and generalizability. Here, in this paper, we develop a framework for the automated development of mechanics-guided handbook SIF solutions by using interpretable machine learning via genetic programming for symbolic regression (GPSR). Formalizing the mechanics-based approach of Raju and Newman, SIF training data is decomposed into multiple subsets. This decomposition enables parallel GPSR model development of subfunctions, each of which accounts for specific geometrical corrections with respect to a known analytical model. Using this mechanics-based approach with GPSR allows for equations to be learned with improved accuracy and reduced complexity relative to the Raju Newman equations while maintaining the inherent interpretability of mathematical expressions. In this paper, we present equations that match the complexity of the Raju Newman equations while having reduced error, as well as equations with similar errors and reduced complexity.

42 ENGINEERING↗

Modeling the 4D discharge of lithium-ion batteries with a multiscale time-dependent deep learning framework

The lithium-ion battery (LIB) field is moving towards the direction of investigating spatially resolved physical phenomena in the 3D porous microstructure of electrodes. These pore-scale simulations give new insights into the local dynamics of lithiation/de-lithiation and charge transport, Nevertheless, the computational time of these simulations limits the integration of these models in optimization workflows of cycling conditions or electrode manufacturing processes. Machine learning models present a way of assessing in real-time the performance of materials. While several successful techniques for replicating simulations with machine learning have been proposed, this case study presents a more demanding problem, due to the necessity of understanding the behavior of heterogeneous 3D local data, as it evolves in time: this poses both a scientific and a technical challenge. To this end, we propose an autoregressive multiscale convolutional neural network model to predict relevant quantities at the pore-scale in the solid phase: the lithium concentration (in the active material) and potential (in the active material and carbon binder). Here, these are ultimately used to reconstruct the battery discharge curve. 3D images of the electrode microstructures are the input to the network, trained with a dataset of finite element method simulations to predict the discharge behavior of the cathode side in lithium ion batteries. We propose this machine learning model as a proof-of-concept of the applicability of multiscale networks for time-dependent physics problems. The trained model exhibits very high accuracy (with errors lower than 2 %) in forecasting the discharge behavior of new unseen cathodes.

25 ENERGY STORAGE↗

Conceptual design of a pre-loaded liquid lithium divertor target for NSTX-U

In this study, a conceptual design for a pre-filled liquid lithium divertor target for the National Spherical Torus Experiment Upgrade (NSTX-U) is presented. The design is aimed at facilitating experiments with high lithium flux from the plasma facing components (PFCs) in NSTX-U and investigating the potential of capillary based liquid lithium components. In the design, lithium is supplied from a reservoir in the PFC to the plasma facing surface via capillary action in a wicking structure. This working principle is also demonstrated experimentally. Next, a titanium zirconium molybdenum (TZM) prototype design is presented, required to withstand a steady state heat flux peaking at 10 MW m –2 for 5 s and edge localized modes depositing (130 kJ in 2 ms at 10 Hz). The main challenge is to sufficiently reduce the thermal stresses. This is achieved by dividing the surface into brushes and filling the slots in between with liquid lithium. The principle of using this liquid “interlayer” allows for thermal expansion and simultaneously heat conduction, and could be used to significantly reduce the demands to solids in future PFCs. Lithium flow to the surface is analyzed using a novel analytical model, ideally suited for design purposes. Thermal stresses in the PFC are analyzed using the finite element method. As a result, the requirements are met, and thus a prototype will be manufactured for physical testing.

42 ENGINEERING↗

Reduced-order microstructure-sensitive protocols to rank-order the transition fatigue resistance of polycrystalline microstructures

We present that the transition fatigue regime between low cycle fatigue (LCF) and high cycle fatigue (HCF) is often addressed in the design and performance evaluation of load-bearing components used in many structural applications. Transition fatigue is characterized by elevated levels of local inelastic deformation in significant regions of the microstructure as compared to HCF. Typically, crystal plasticity finite element method (CPFEM) simulations are performed to model this phenomenon and to rank-order microstructures by their resistance to crack formation and early growth in the regime of transition fatigue. Unfortunately, these approaches require significant computational resources, inhibiting their use to explore novel materials for transition fatigue resistance. Reduced-order, microstructure-sensitive models are needed to accelerate the search for next-generation, fatigue-resistant materials. In a recent study, Paulson et al. (2018) extended the materials knowledge system (MKS) framework for rank-ordering the HCF resistance of polycrystalline microstructures. The efficacy of this approach lies in the reduced-dimensional representation of microstructures through 2-point spatial correlations and principal component analysis (PCA), in addition to the characterization of the HCF response with a small set of performance measures. In this work, these same protocols are critically evaluated for their applicability to rank-order the transition fatigue resistance of the same class of polycrystalline microstructures subjected to increased strain amplitudes. Success in this endeavor requires the formation of homogenization linkages that account for the significantly higher levels of local inelastic deformation and stress redistribution in transition fatigue as compared to HCF. Finally, a set of 12 α-titanium microstructures generated using the open access DREAM.3D software (Groeber and Jackson, 2014) are employed for this evaluation.

2-point correlations↗

Microstructure-Sensitive modeling of surface roughness and notch effects on extreme value fatigue response

Fatigue life knockdown due to surface roughness induces local stress concentrations. Physical fatigue experiments are crucial to qualify materials for use but are limited in their capability to examine the mechanisms underlying the fatigue crack formation driving force due to these stress concentrations. Microstructure-sensitive computational models can aid in this regard and are employed in this work to examine the effects of surface roughness in Al 7075-T6. Digital microstructure models are subjected to crystal plasticity finite element method (CPFEM) simulations to examine the combined effects of microstructure and grain scale asperities on the driving force for fatigue crack formation. Following elastic–plastic shakedown, mesoscale volume-averaged fatigue indicator parameters (FIPs) are computed within fatigue damage process zones of grains. An increase in the intensity of realistic surface roughness profiles corresponds accordingly to larger FIPs but it is difficult to precisely interpret the mechanisms and effects of this intensification. We thus parametrically investigate surface asperities that couple with microstructure and lack of constraint on slip at the free surface to describe microstructure-sensitive surface roughness knockdown effects on fatigue resistance. The depth of a single valley (i.e., notch) due to surface roughness is found to be more detrimental to fatigue resistance than the radius (i.e., notch width, not to be confused with notch acuity). Finally, we also find that different crystallographic textures, grain morphologies, and number of sampled grains have a limited effect on the depth of influence of these notches.

36 MATERIALS SCIENCE↗

Simulated effect of defect volume and location on very high cycle fatigue of laser beam powder bed fused AlSi10Mg

This study quantifies the interaction between volumetric defect location and size on the very high cycle fatigue (VHCF) of laser beam powder bed fused (LB-PBF) AlSi10Mg. Crystal plasticity finite element method (CPFEM) simulations were used to investigate the effects of defect location and size on the driving force for crack initiation. The CPFEM model was calibrated against uniaxial and cyclic experimental data of LB-PBF AlSi10Mg. Defect characteristics were informed by experimental data from the specimens produced in various geometries to create realistic representative volume elements (RVEs) with equivalent volume fractions of defects. By embedding defects of varying sizes and locations within the RVEs, fatigue indicator parameters (FIPs) were calculated to analyze the impact of defects’ characteristics on fatigue performance. Different combinations of defect volume and locations were generated for various microstructure instantiations, providing insight into extreme value fatigue responses. Larger defect volumes located on free surfaces consistently generated the highest FIPs, suggesting defect size and boundary proximity intensify stress concentration effects. RVEs with multiple smaller defects produced lower FIPs than those with single large critical defects. These findings underscore the critical role of defect characteristics on fatigue life, providing a foundation for future predictive modeling in fatigue-sensitive AM applications.

AlSi10Mg↗

Uncertainty quantification for the impact of injection rate fluctuation on the geomechanical response of geological carbon sequestration

We present an analysis of the geomechanical effects of injection rate fluctuations for geological sequestration of carbon dioxide (CO2). Initially, we present analytical solutions for the effects of injection rate fluctuations on CO2 fluid pressure spatial distribution and temporal evolution for a typical injection scenario. Numerical calculations are performed using a finite element method to investigate the effects of injection rate fluctuations on geomechanical deformation, stresses, and potential failure of the aquifer and caprock layers. The numerical method was first validated by the fluid pressure distribution’s good agreement with the analytical solution. It was shown that for any Gaussian fluctuations of injection rate Q with given mean Q and variance ε_Q, the coefficients of variance for fluid pressure (ϵ_p=ε_p ), deformation (ϵ_u=ε_u ), and stresses (ϵ_σ=ε_σ ) increase linearly with the coefficient of variance for injection rate (ϵ_Q=ε_Q ). The proportional constants are identified, and the fluctuations have the most pronounced effect on the geomechanical stresses, and, therefore, on the potential failure of the aquifer and caprock layers. Instead of expensive computational simulation, this study provides an efficient tool to estimate the geomechanical response variance to injection rate fluctuation. A failure analysis was presented based on the numerical results, where probability of failure was estimated for fluctuating injection rates with different mean and variance during the entire injection period. It was found that with increasing injection rate fluctuation, the failure probability increases significantly. Therefore, the risk associated with injection rate fluctuations should be carefully evaluated.

58 GEOSCIENCES↗

Composite Structured Surfaces for Durable Dropwise Condensation

Dropwise condensation of steam on hydrophobic substrates has a 10X higher heat transfer coefficient compared to filmwise condensation. To promote dropwise condensation, low surface energy hydrophobic coatings (polymers) are typically utilized. The low intrinsic thermal conductivity (k < 1 W/(m · K)) of polymers, coupled with high heat transfer coefficient of dropwise condensation (100 kW/(m 2 · K)), necessitates that the coating be thin (< 1µm) in order to avoid reducing the overall heat exchanger conductance. However, thin polymeric films easily degrade. The two opposing requirements result in the need for optimization between the durability (thick coating) and the heat transfer (thin coating). To enable high thermal conductivity in thicker coatings, we develop metal-polymer structured surfaces. By using porous structures as inter-connected heat-conducting backbones that are filled with hydrophobic materials, we enable tuning of the coating effective thermal conductivity and surface energy. Three metal structures were studied; micro/nanowires, inverse opals, and sintered spheres. Heat transfer performance was calculated using three-dimensional finite element method simulations with two distinct boundary conditions; convection at the walls and isothermal walls. Interestingly, the overall conductance shows up to 40% difference depending on the boundary condition used in calculating the composite coating effective thermal conductivity. We use our model to predict the heat transfer performance as a function of metal fraction by volume and by surface area for condensation. By coupling our thermal simulations with a previously verified analytical model for predicting wetting behavior on heterogeneous surfaces, we propose a regime map to predict dropwise-to-filmwise transition. Furthermore, our work not only forms a starting point for the development of durable dropwise condensing surfaces, it identifies important considerations needed for computing effective thermal conductivity of composites.

42 ENGINEERING↗

Modeling The Effects of Loading Scenario and Thermal Expansion Coefficient on Potential Failure of Cryo-compressed Hydrogen Vessels

A multiscale thermomechanical model for a simplified Type-3 cryogenic compressed hydrogen (H2) storage vessel is developed in this paper. The model accounts for the temperature-dependent elastic-plastic behavior of the vessel carbon/epoxy composite overwrap and aluminum alloy liner. The homogenized thermo-elastic-plastic behavior for the individual laminas of the vessel layup is obtained by an incremental Eshelby-Mori-Tanka approach associated with a micromechanical failure criterion to predict lamina failure while a standard elastic-plastic constitutive model is used to describe the behavior of a typical aluminum alloy assumed for the liner. The vessel response to external loadings is achieved by a finite element method. Four loading scenarios representing four thermomechanical cycles applied to the vessel are analyzed to evaluate constituent and lamina stresses as well as the associate failure criterion during the cycle according to these scenarios. The model can provide helpful guidance to mitigate thermal stresses by an adequate selection of loading scenario, optimizing the layup and by tailoring thermomechanical properties of the resin matrix.

36 MATERIALS SCIENCE↗

Experimental verification of a crystal plasticity-based simulation framework for predicting microstructure and geometric shape changes: Application to bending and Taylor impact testing of Zr

This paper is concerned with experimental verification of a recently developed multi-scale simulation framework for plastic deformation of metallic materials from quasi-static to impact deformation conditions. The framework is a visco-plastic self-consistent (VPSC) polycrystalline model embedded in an implicit finite element method (FE-VPSC) to provide a microstructure-sensitive constitutive response at each material point. Each material point of the FEM model is a polycrystalline aggregate with crystallographic deformation mechanisms operating at the single crystal scale with their evolving activity based on a dislocation density-based hardening law and texture. Four beams and three cylinders machined in different orientations from a textured plate of high-purity zirconium are tested quasi-statically in 4-point bending and at speeds of 100 m/s, 170 m/s and 243 m/s during Taylor impact tests, respectively. The variation in dimensional changes resulting from different sample orientations in the plate with respect to loading directions is measured for each sample. Moreover, texture and twinning characterization is performed using electron backscattered diffraction (EBSD). The deformation processes and underlying evolution of microstructure are successfully simulated using the FE-VPSC framework. In doing so, the model parameters are optimized and validated across a broad range of strain rates and temperatures. Simulation results in terms of geometrical changes and microstructural evolution are compared with the experimental measurements. The model predicts anisotropic material flow resulting from the hard-to-deform crystallographic directions, the development of gradients in texture and twinning through the geometries, tension–compression asymmetry, as well as the extent of plasticity under impact.

42 ENGINEERING↗

FEM modeling of plastic flow and strain-induced phase transformation in BN under high pressure and large shear in a rotational diamond anvil cell

In this study, combined three-dimensional plastic flow and strain-induced phase transformation (PT) in boron nitride (BN) under high pressure and large shear in a rotational diamond anvil cell (rotational DAC or RDAC) are investigated. Geometrically nonlinear frameworks including finite elastic, transformational, and plastic deformations and finite element method (FEM) are utilized. Quantitative information is obtained on the evolutions of the stress tensor, plastic strain, volume fraction of phases in the entire sample, and slip-cohesion transitions, all during torsion under a fixed compressive load in RDAC. The effects of the applied compressive stress and the sample radius on PT and plastic flow are discussed. In comparison with DAC, the same amount of the high-pressure phase can be obtained at a much lower pressure in RDAC, which reduces the required force and the risk of diamond fracture. Also, RDAC has a potential to complete PT during torsion under pressure close to the minimum possible. A quasi-homogeneous pressure can be obtained in a transforming sample in RDAC under a proper choice of properties and parameters of a gasket. A number of experimental phenomena, including the pressure self-multiplication and quasi-homogeneous pressures in DAC and RDAC, are reproduced and interpreted. Finally, the simulation results provide a significant insight into coupled PTs and plastic flow in material in RDAC, and are important for the optimum design of experiments and the extraction of material parameters for PT, as well as for the optimization and control of PTs by the variation of various parameters.

36 MATERIALS SCIENCE↗