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At least 73 records · Page 4

Computational thermomechanics for crystalline rock. Part II: Chemo-damage-plasticity and healing in strongly anisotropic polycrystals

We present a thermal–mechanical–chemical-phase field model that captures the multi-physical coupling effects of precipitation creeping, crystal plasticity, anisotropic fracture, and crack healing in polycrystalline rock at various temperature and strain-rate regimes. This model is solved via a fast Fourier transfer solver with an operator-split algorithm to update displacement, temperature and phase field, and chemical concentration incrementally. In nuclear waste disposal in salt formation, brine inside the crystal salt may migrate along the grain boundary and cracks due to the gradient of interfacial energy and pressure. This migration has a significant implication on the permeability evolution, creep deformation, and crack healing within rock salt but is difficult to incorporate implicitly via effective medium theories compared with computational homogenization. As such, we introduce a thermodynamic framework and a corresponding computational implementation that explicitly captures the brine diffusion along the grain boundary and crack at the grain scale. Meanwhile, the anisotropic fracture and healing are captured via a high-order phase field that represents the regularized crack region in which a newly derived non-monotonic driving force is used to capture the fracture and healing due to the solution–precipitation. Numerical examples are presented to demonstrate the capacity of the thermodynamic framework to capture the multiphysics material behaviors of rock salt.

42 ENGINEERING↗

Strain-rate dependent deformation mechanisms in single-layered Cu, Mo, and multilayer Cu/Mo thin films

Here, strain-rate sensitivity and rate-dependent hardness, over a range of 10 -2 to 10 2 s -1 , of sputter-deposited single-layered Cu, Mo, and 5 nm Cu/ 5 nm Mo, and 100 nm Cu/ 100 nm Mo multilayer films with a total film thickness of 5 μm were measured using nanoindentation. The plastic zone underneath the nanoindents was characterized via cross-sectional transmission electron microscopy (XTEM). The multilayer films exhibited enhanced hardness but slightly reduced strain-rate sensitivity with decreasing layer thickness from 100 nm to 5 nm. Only the 5 nm Cu/ 5 nm Mo multilayer film exhibited shear bands underneath the nanoindents, and the size of the shear bands increased with increasing strain rate. In contrast, the 100 nm Cu/ 100 nm Mo multilayer film exhibited material pile-up around the indents and significant nanotwinning within Cu grains. The effect of strain rate and layer thickness on the hardness and strain rate sensitivity of the multilayer thin films is interpreted using a modified confined layer slip (CLS) model. The reduced rate sensitivity at 5 nm as compared to 100 nm correlates with abundant growth nanotwins in the Cu grains in 100 nm and formation of shear bands in 5 nm multilayers. In single layer films, a substructure with a high density of dislocations was observed consistent with the plastic strain gradient in the indent plastic zone. No evidence of deformation twins was noted in any of the samples.

36 MATERIALS SCIENCE↗

Unraveling Strain Gradient Induced Electromechanical Coupling in Twisted Double Bilayer Graphene Moiré Superlattices

Moiré superlattices of 2D materials with a small twist angle are thought to exhibit appreciable flexoelectric effect, though unambiguous confirmation of their flexoelectricity is challenging due to artifacts associated with commonly used piezoresponse force microscopy (PFM). For example, unexpectedly small phase contrast (≈8°) between opposite flexoelectric polarizations is reported in twisted bilayer graphene (tBG), though theoretically predicted value is 180°. We report a methodology is developed to extract intrinsic moiré flexoelectricity using twisted double bilayer graphene (tDBG) as a model system, probed by lateral PFM. For small twist angle samples, it is found that a vectorial decomposition is essential to recover the small intrinsic flexoelectric response at domain walls from a large background signal. The obtained threefold symmetry of commensurate domains with significant flexoelectric response at domain walls is fully consistent with the theoretical calculations. Incommensurate domains in tDBG with relatively large twist angles can also be observed by this technique. A general strategy is provided here for unraveling intrinsic flexoelectricity in van der Waals moiré superlattices while providing insights into engineered symmetry breaking in centrosymmetric materials.

36 MATERIALS SCIENCE↗

Enhanced polarization and abnormal flexural deformation in bent freestanding perovskite oxides

Abstract Recent realizations of ultrathin freestanding perovskite oxides offer a unique platform to probe novel properties in two-dimensional oxides. Here, we observe a giant flexoelectric response in freestanding BiFeO 3 and SrTiO 3 in their bent state arising from strain gradients up to 3.5 × 10 7 m −1 , suggesting a promising approach for realizing ultra-large polarizations. Additionally, a substantial change in membrane thickness is discovered in bent freestanding BiFeO 3 , which implies an unusual bending-expansion/shrinkage effect in the ferroelectric membrane that has never been seen before in crystalline materials. Our theoretical model reveals that this unprecedented flexural deformation within the membrane is attributable to a flexoelectricity–piezoelectricity interplay. The finding unveils intriguing nanoscale electromechanical properties and provides guidance for their practical applications in flexible nanoelectromechanical systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Strength-ductility synergy through microstructural and compositional heterogeneity in directed energy deposition additive manufacturing of face-centered cubic materials

Directed energy deposition (DED) is an additive manufacturing (AM) process based on welding technology and offers the advantages of large build volume, high deposition rate, and ability to fabricate multi-material parts. Epitaxial continuous columnar grain growth is a characteristic microstructural feature of DED processed alloys. In this study, a bamboo-like microstructure (periodic alternation of equiaxed and columnar structure) was produced by adopting an intermittent deposition strategy in 316L stainless steel and Inconel 625. The formation of a bamboo-like alternating microstructure was confirmed through electron backscattered diffraction (EBSD) analysis. Hardness mapping showed that the columnar to equiaxed transition (CET) occurred at the region right below the fusion line. A finite element (FE) model was used to investigate the relationship between the temperature gradient (G) and the solidification rate (R). The FE model showed a low G/R ratio at the region right below the interface promoting the CET. The grain size and material-dependent deformation behaviors are analyzed using digital image correlation (DIC). The lower deformation on the fine-grain regions observed in DIC analysis is attributed to a higher strain hardening rate, which is confirmed through dislocation density analysis on a tensile-interrupted specimen. The periodically alternating grain size coupled with the microstructural changes caused by intermittent deposition strategy result in a better strength-ductility synergy in both single-material and bimetallic specimens.

36 MATERIALS SCIENCE↗

SATS Enhanced Capabilities and Demonstration of Improved Ramp Rates for In-Cell Testing

This report presents the development of the second-generation Severe Accident Test Station, referred to as SATS 2.0. SATS 2.0 represents a major advancement in addressing critical research needs for the United States nuclear industry, particularly in relation to fuel fragmentation, relocation, and dispersal (FFRD) concerns associated with the nuclear industry’s goal to extend fuel burnup beyond a peak rod average of 62 GWd/tU. The central objective of SATS 2.0 was the deployment a new furnace capable of achieving heating rates up to 100°C/s. This achievement addresses critical capability gaps, enabling assessment of prioritized research objectives established by the Electric Power Research Institute’s (EPRI) Collaborative Research on Advanced Fuel Technologies (CRAFT) working group. These research objectives are directly related to high-burnup loss-of-coolant accident (LOCA) conditions and the effects of prolonged exposure to elevated temperatures, both of which are crucial to enhancing nuclear safety and efficiency. The SATS 2.0 system builds upon prior experience with the original SATS system, which focused on evaluating accident-tolerant fuel (ATF) cladding concepts during accident conditions. However, the new system not only expands upon prior core capabilities by achieving higher heating rates with a better furnace but also plans to incorporate novel auxiliary systems to create a versatile platform for addressing current research needs. For example, a system was developed for the quantification and characterization of fission gas released during high-temperature transients. Additionally, in situ measurement capabilities were developed, such as digital image correlation which enabled the real-time capture of strain related to balloon and burst events and fiber-optic sensors that allowed for high-fidelity characterization of temperature gradients. Demonstration tests of the new 12-lamp furnace achieved heating rates up to 120°C/s. Notably, SATS 2.0 demonstrated its capacity to simulate LOCA burst tests at different pressures, yielding burst data that align with historical empirical models. Moreover, the system exhibited its capability to simulate complex conditions observed in anticipated operational occurrences, while effectively mitigating temperature overshoots. These accomplishments mark significant progress toward overcoming FFRD challenges and advancing the United States nuclear industry's safety basis and technical capabilities for extended burnup.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

An Engineering Approach for Weld Creep Lifetime Assessment Based on Local Property Measurement

The localized creep failure in the heat-affected zone (HAZ) of Grade 91 steel weldments has been identified as one of the most important factors causing significantly shortened service lifetime and structural integrity issues of welded components in advanced fossil and nuclear power plants. To conduct a reliable creep lifetime assessment, a new engineering assessment approach has been developed by incorporating the experimentally determined local properties of the heterogeneous HAZ. By creep testing a purposely simulated HAZ specimen with in situ digital image correlation (DIC) technique, the highly gradient creep properties across the HAZ of Grade 91 steel was quantitatively measured. A physical creep cavitation constitutive model was proposed to investigate the local creep deformation and damage accumulation within the heterogeneous HAZ, which takes into account the nucleation of creep cavities and their growth by both grain boundary diffusion and creep deformation. The relationship among the local material property, creep strain accumulation, and evolution characteristic of creep cavities was established. The approach was then utilized to investigate the creep response and subsequent life for an ex-service 9% Cr steel weldment by incorporating the effects of pre-existing damages which developed and accumulated during long-term services. The predicted results exhibited quantitative agreement with the DIC measurement in terms of both nominal/local creep deformation as well as the subsequent life under the test conditions at 650 and 80 MPa.

Zhang, Wei↗

Report Summarizing Progress in Digital Image Correlation Analysis of Burst Phenomenon

This report is an update on the progress made towards utilizing in-situ methods to observe and quantify Zry-4 deformation behavior during burst testing. A heavily modified burst test was developed that allows both digital image correlation and infrared thermography to be utilized during testing to quantify strain and axial thermal gradient data during burst. A variety of tests ranging from 6.2-15.9 MPa internal pressure and utilizing both constant and transient pressure conditions were conducted and presently reported on. The test modifications, which are detailed extensively in a previous report, are effectively found to have no discernible impact on burst temperatures when compared to historical Zircaloy burst data. To support future modeling studies, the IR thermography data was used to approximate the thermal gradient down the axial length at burst for all the claddings. Then, DIC is first correlated to thermocouple temperature for a 10.3 MPa Transient pressure test, and then DIC correlated to IR thermal gradient data down the axial length of a 8.2 MPa Transient pressure test at several points.

36 MATERIALS SCIENCE↗

Unraveling kinking: A plasticity enhancing failure mode in high strength nano metallic laminates

Kinking is an important and plasticity-enhancing deformation/failure mode in numerous mechanically anisotropic materials including high-strength nano metallic laminates (NMLs). However, our current limited understanding of the mechanics of kinking and its dependence on microstructural attributes is insufficient for thoroughly comprehending and eventually being able to control failure behaviors of materials. In this study, we investigate kinking dependencies on microstructural attributes in NMLs via in situ micropillar compression, multiscale microstructure characterization, dislocation dynamic simulations, and crystal plasticity modeling. Additionally, by examining several NML systems (Cu/Fe, Ag/Fe, Al-4Mg/Fe), we demonstrate that the development of internal stresses during loading activates local layer-parallel glide triggering kinking in NMLs. Furthermore, this work reveals the effect of key microstructural features including layer thickness, layer waviness, interface barrier strength, and work hardening capacity on kink band formation in NMLs. More broadly, our efforts represent a generically applicable approach for probing large-strain deformation behavior of complex materials via synergetic modeling and experimental efforts.

36 MATERIALS SCIENCE↗

Reaction–Diffusion Coupling Facilitates the Sequential Precipitation of Metal Ions from Battery Feedstock Solutions

Here, the development of new technologies for chemical separations is urgently needed to meet the surging demand for critical materials that has strained resources and caused environmental challenges. Inspired by the classic Liesegang experiment, we demonstrated the separation of critical metal ions based on the coupling of ion diffusion and precipitation kinetics. For this purpose, a model feedstock solution simulating dissolved battery electrodes was placed on top of a hydrogel loaded with a precipitating agent, namely sodium hydroxide. As the lithium, manganese, cobalt, and nickel ions diffused into the gel, a gradient of precipitates formed along the length of the reactor. Elemental analysis of the spatially distributed precipitates showed the enrichment of nickel near the gel-solution interface, followed by the formation of an almost pure (>96%) manganese product further along the reactor. Optimization experiments revealed that a sodium hydroxide concentration of 10 mM and a gel/solution volume ratio of 2:1 favored efficient separations. The robustness of the method was demonstrated in four out of five feedstock compositions of typically used battery cathodes. Our proof-of-concept experiments present a paradigm for critical materials separations that does not require specialty chemicals, binding agents, membranes, or toxic solvents.

25 ENERGY STORAGE↗

Frontal Maintenance in Submesoscale Flows

Classic deformation theory includes parameters—divergence, total strain, and vorticity—that are invariant to changes in the coordinate system. However, these parameters are sometimes ambiguous with respect to characterizing how fronts are formed and maintained because the presence of a front imposes a reference coordinate system. To help remedy this ambiguity, we propose a framework in frontal coordinates based on along- and cross-front velocity gradients to better characterize frontal maintenance, which can also be used to define divergence and normal strain in frontal coordinates. The framework with these four parameters (along-, cross-front velocity gradients, divergence, and normal strain in frontal coordinate) defines eight characteristic flow types at a front, providing a complete characterization of the flow that strengthens or weakens a front. This framework highlights the importance of the “strain efficiency” concept, which unambiguously defines the contribution of total strain to frontogenesis. Two examples, one based on a realistic simulation of submesoscales in the northern Gulf of Mexico and the other based on an idealized model with similar flow characteristics, are provided to demonstrate how this framework can be used to enhance our understanding of frontal dynamics in submesoscale flows.

frontogenesis↗

A chain stretch-based gradient-enhanced model for damage and fracture in elastomers

Similar to quasi-brittle materials, it has been recently shown that elastomers can exhibit a macroscopically diffuse damage zone that accompanies the fracture process. In this study, we introduce a stretch-based gradient-enhanced damage (GED) model that allows the fracture to localize and also captures the development of a physically diffuse damage zone. This capability contrasts with the paradigm of the phase field method for fracture, where a sharp crack is numerically approximated in a diffuse manner. Capturing fracture localization and diffuse damage in our approach is achieved by considering nonlocal effects that encompass network topology, heterogeneity, and imperfections. These considerations motivate the use of a statistical damage function dependent upon the nonlocal deformation state. From this model, fracture toughness is realized as an output. While GED models have been classically utilized for damage modeling of structural engineering materials (e.g., concrete), they face challenges when trying to capture the cascade from damage to fracture, often leading to damage zone broadening (de Borst and Verhoosel, 2016). This deficiency contributed to the popularity of the phase-field method over the GED model for elastomers and other quasi-brittle materials. Other groups have proceeded with damage-based GED formulations that prove identical to the phase-field method (Lorentz et al., 2012), but these inherit the aforementioned limitations. To address this issue in a thermodynamically consistent framework, we implement two modeling features (a nonlocal driving force bound and a simple relaxation function) specifically designed to capture the evolution of a physically meaningful damage field and the simultaneous localization of fracture, thereby overcoming a longstanding obstacle in the development of these nonlocal strain- or stretch-based approaches. Here, we discuss several numerical examples to understand the features of the approach at the limit of incompressibility, and compare them to the phase-field method as a benchmark for the macroscopic response and fracture energy predictions.

Elastomers↗

Residual Stress in Cold Spray SS304L Measured Via Neutron Diffraction and Comparison of Analytical Models to Predict the Residual Stress

Here, this study employs neutron diffraction to investigate the relationship between residual stress and coating thickness in cold sprayed 304L austenitic stainless steel. Results show that shot peening predominantly impacts the residual stress profile, leading to substantial in-plane compressive force. The impact of laser heating, a widely used method to alter cold spray's microstructural properties, on the coating's residual stress is also analyzed. The findings indicate that the maximum compressive residual stress in the in-plane component is mainly independent of coating thickness, which suggests that the material properties determine the maximum residual stress. The cold sprayed deposits possessed compressive, nearly biaxial strain and stresses. After laser heating, these stresses were replaced by tensile residual stresses. Two analytical models, the Tsui and Clyne and the Boruah models, for predicting residual stresses are also evaluated, and both models provide reasonable fits to the experimental data. At this point, the deviations between the experimental results and the models are principally caused by the inability of the current models to address plastic deformation and relaxation, and the residual stresses generated by thermal gradients.

36 MATERIALS SCIENCE↗

High-throughput screening of multifunctional nanocoatings based on combinations of polyphenols and catecholamines

Biomimetic surface coatings based on plant polyphenols and catecholamines have been used broadly in a variety of applications. However, the lack of a rational cost-effective platform for screening these coatings and their properties limits the true potential of these functional materials to be unleashed. Here, we investigated the oxidation behavior and coating formation ability of a library consisting of 45 phenolic compounds and catecholamines. UV–vis spectroscopy demonstrated significant acceleration of oxidation and polymerization under UV irradiation. We discovered that several binary mixtures resulted in non-additive behavior (synergistic or antagonistic effect) yielding much thicker or thinner coatings than individual compounds measured by ellipsometry. To investigate the properties of coatings derived from new combinations, we used a miniaturized high-throughput strategy to screen 2,532 spots coated with single, binary, and ternary combinations of coating precursors in one run. We evaluated the use of machine learning models to learn the relation between the chemical structure of the precursors and the thickness of the nanocoatings. Formation and stability of nanocoatings were investigated in a high-throughput manner via discontinuous dewetting. 30 stable combinations (hits) were used to tune the surface wettability and to form water droplet microarray and spot size gradients of water droplets on the coated surface. No toxicity was observed against eukaryotic HeLa cells and Pseudomonas aeruginosa (strain PA30) bacteria after 24 h incubation at 37 C. The strategy introduced here for high-throughput screening of nanocoatings derived from combinations of coating precursors enables the discovery of new functional materials for various applications in science and technology in a cost-effective miniaturized manner.

36 MATERIALS SCIENCE↗

Autonomous Inversion of In Situ Deformation Measurement Data for Injection-Induced Stress Change

Geologic carbon storage (GCS) is likely to play a key part of the global effort to dramatically reduce CO2 emissions and perhaps even reduce atmospheric CO2 concentrations through carbon negative operations. A critical part of effort to commercialize and widely deploy this technology is developing the capability to rapidly assimilate real-time monitoring data into a form that will enable site operators to make decisions to manage the safe and efficient operations. Two of the risks associate with GCS are the risk of inducing fractures in the sealing formations that can create leakage pathways and the risk of inducing earthquakes of sufficient magnitude to cause public concern, property damage, or safety risks. To properly manage these risks the site operator needs to know the initial state of stress, the change in stress induced by injection, and the relationship between operational parameters such as injection rate and pressure and the change in stress. Current methods of estimating the change in stress require choosing the type of constitutive model and the model parameters based on core, log, and geophysical data during the characterization phase, with little feedback from operational observations to validate or refine these choices. These characterization methods interrogate the geologic formations using length scales, loading rates or magnitudes that are quite different from those encountered by the actual storage system. It is shown that errors in the assumed constitutive response, even when informed by laboratory tests on core samples, are likely to be common, large, and underestimate the magnitude of stress change caused by injection. Recent advances in borehole-based strain instruments and borehole and surface-based tilt and displacement instruments have now enabled monitoring of the deformation of the storage system throughout its operational lifespan. This data can enable validation and refinement of the knowledge of the geomechanical properties and state of the system, but brings with it a challenge to transform the raw data into actionable knowledge. We demonstrate a method that uses automatic differentiation and a finite-element based geomechanical model perform a gradient-based deterministic inversion of geomechanical monitoring data. This approach allows autonomous integration of the instrument data without the need for time consuming manual interpretation and selection of updated model parameters. Furthermore, only isotropic linear elasticity is considered in this paper, the approach presented is very flexible as to what type of geomechanical constitutive response can be used. The approach is easily adaptable to nonlinear physics-based constitutive models to account for common rock behaviors such as creep and plasticity. The approach also enables training of machine learning-based constitutive models by allowing back propagation of errors through the finite element calculations. This enables strongly enforcing known physics, such as conservation of momentum and continuity, while allowing data-driven models to learn the truly unknown physics such as the constitutive or petrophysical responses.

Burghardt, Jeffrey A.↗

A hereditary integral, transient network approach to modeling permanent set and viscoelastic response in polymers

An efficient numerical framework is presented for modeling viscoelasticity and permanent set of polymers. It is based on the hereditary integral form of transient network theory, in which polymer chains belong to distinct networks each with different natural equilibrium states. Chains continually detach from previously formed networks and reattach to new networks in a state of zero stress. The free energy of these networks is given in terms of the deformation gradient relative to the configuration at which the network was born . A decomposition of the kernel for various free energies allows for a recurrence relationship to be established, bypassing the need to integrate over all time history. The technique is established for both highly compressible and nearly incompressible materials through the use of neo-Hookean, Blatz–Ko, Yeoh, and Ogden-Hill material models. Multiple examples are presented showing the ability to handle rate-dependent response and residual strains under complex loading histories.

Finite element method↗

Temporally continuous thermofluidic–thermomechanical modeling framework for metal additive manufacturing

Additive manufacturing (AM) is known to generate large magnitudes of residual stresses (RS) within builds due to steep and localized thermal gradients. In the current state of commercial AM technology, manufacturers generally perform heat treatments in effort to reduce the generated RS and its detrimental effects on part distortion and in-service failure. Computational models that effectively simulate the deposition process can provide valuable insights to improve RS distributions. Accordingly, it is common to employ Computational fluid dynamics (CFD) models or finite element (FE) models. While CFD can predict geometric and thermal-fluid behavior, it cannot predict the structural response (e.g., stress–strain) behavior. On the other hand, an FE model can predict mechanical behavior, but it lacks the ability to predict geometric and fluid behavior. Thus, an effectively integrated thermofluidic–thermomechanical modeling framework that exploits the benefits of both techniques while avoiding their respective limitations can offer valuable predictive capability for AM processes. In contrast to previously published efforts, the work herein describes a one-way coupled CFD-FEA framework that abandons major simplifying assumptions, such as geometric steady-state conditions, the absence of material plasticity, and the lack of detailed RS evolution/accumulation during deposition, as well as insufficient validation of results. Here, the presented framework is demonstrated for a directed energy deposition (DED) process, and experiments are performed to validate the predicted geometry and RS profile. Both single- and double-layer stainless steel 316L builds are considered. Geometric data is acquired via 3D optical surface scans and X-ray micro-computed tomography, and residual stress is measured using neutron diffraction (ND). Comparisons between the simulations and measurements reveal that the described CFD-FEA framework is effective in capturing the coupled thermomechanical and thermofluidic behaviors of the DED process. The methodology presented is extensible to other metal AM processes, including power bed fusion and wire-feed-based AM.

42 ENGINEERING↗

Mapping strain and structural heterogeneities around bubbles in amorphous ionically conductive Bi 2 O 3

While amorphous materials are often approximated to have a statistically homogeneous atomic structure, they frequently exhibit localized structural heterogeneity that challenges simplified models. This study uses 4D scanning transmission electron microscopy to investigate the strain and structural modifications around gas bubbles in amorphous Bi 2 O 3 induced by argon irradiation. We present a method for determining strain fields surrounding bubbles that can be used to measure the internal pressure of the gas. Compressive strain is observed around the cavities, with higher-order crystalline symmetries emerging near the cavity interfaces, suggesting paracrystalline ordering as a result of bubble coarsening. This ordering, along with a compressive strain gradient, indicates that gas bubbles induce significant localized changes in atomic packing. By analyzing strain fields with maximum compressive strains of 3%, we estimate a lower bound on the internal pressure of the bubbles at 2.5 GPa. These findings provide insight into the complex structural behavior of amorphous materials under stress, particularly in systems with gas inclusions, and offer new methods for probing the local atomic structure in disordered materials. Although considering structural heterogeneity in amorphous systems is non-trivial, these features have crucial impacts on material functionalities, such as mechanical strength, ionic conductivity, and electronic mobility.

36 MATERIALS SCIENCE↗