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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A variational phase-field framework for thermal softening and dynamic ductile fracture

A variational phase field model for dynamic ductile fracture is presented. Here, the model is designed for elasto-viscoplastic materials subjected to rapid deformations in which the effects of heat generation and material softening are dominant. The variational framework allows for the consistent inclusion of plastic dissipation in the heat equation as well as thermal softening. It employs a coalescence function to degrade fracture energy during regimes of high plastic flow. A variationally consistent form of the Johnson–Cook model is developed for use with the framework. Results from various benchmark problems in dynamic ductile fracture are presented to demonstrate capabilities. In particular, the ability of the model to regularize shear band formation and subsequent damage evolution in two- and three-dimensional problems is demonstrated. Importantly, these phenomena are naturally captured through the underlying physics without the need for phenomenological criteria such as stability thresholds for the onset of shear band formation.

42 ENGINEERING↗
DOE OSTI2024

Effective parameterization of phase-field models of fission gas bubble growth

Fission gas bubbles are one of the most important microstructural features of ceramic nuclear fuels. As gas bubbles grow and interconnect, they allow release of gases, with important consequences for fuel performance. Phase-field modeling has been increasingly used to simulate the evolution of fission gas bubble microstructural because of its capability to capture complex microstructural features. However, computational performance limitations have made it difficult to simulate all the defects present in fuels during operation. For this reason, phase-field models have often simulated only vacancies and used multiple approaches to include the effect of vacancy-interstitial recombination and sinks in a simplified way. Here, we compare some of the most prevalent approaches, including source-only and source/sink. The kinetics of bubble growth using these approaches are analyzed analytically, and simulations with these approaches are compared to a full vacancy-interstitial model.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Dendrite-resolved, full-melt-pool phase-field simulations to reveal non-steady-state effects and to test an approximate model

In this report we study the epitaxial, columnar growth of (multiply oriented) dendrites/cells for a spot melt in a polycrystalline Al–Cu substrate using two-dimensional, phase-field, direct numerical simulations (DNS) at the full-melt-pool scale. Our main objective is to compare the expensive DNS model to a much cheaper but approximate “line” model in which a single-crystal phase-field simulation is confined to a narrow rectangular geometry. To perform this comparison, we develop algorithms that automatically extract quantities of interest (QoIs) from both DNS and line models. These QoIs allow us to quantitatively assess the assumptions in the line model and help us analyze its discrepancy with the DNS model. We consider four sets of heat source parameters, mimicking welding and additive manufacturing conditions, that create a combination shallow and deep melt pools. Our largest DNS simulation used 16K x 14K grid points in space. Our main findings can be summarized as follows. Under AM conditions, the QoIs of line models are in excellent agreement with the full DNS results for both shallow and deep melt pools. Under welding conditions, the primary spacing of the DNS model is smaller than the prediction of line model. We identify a geometric crowding effect that accounts for the discrepancies between the DNS and line models. We propose two potential mechanisms that determine the response of the microstructure to geometric crowding.

36 MATERIALS SCIENCE↗
DOE OSTI2023

MEMPHIS (Mesoscle Multiphysics Phase Field Simulator v.0

SAND2024-01427O Mesoscale Multiphysics Phase Field Simulator (MEMPHIS) is used for solving interfacial problems and can be applied to many evolutionary problems. Some examples are solidification dynamics, viscous fingering, fracture mechanics, hydrogen embrittlement, vesicle dynamics, electro-mechanical degradation of batteries, aging of microstructures, and segregation. MEMPHIS is written in Fortran 90 in a modular fashion, where model and numerical solvers are decoupled from one another. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Dingreville, Remi↗
DOE OSTI2022

Solidification and grain formation in alloys: a 2D application of the grand-potential-based phase-field approach

Solidification is a significant step in the forming of crystalline structures during various manufacturing and material processing techniques. Solidification characteristics and the microstructures formed during the process dictate the properties and performance of the materials. Hence, understanding how the process conditions relate to various microstructure formations is paramount. In this work, a grand-potential-based multi-phase, multi-component, multi-order-parameter phase-field model is used to demonstrate the solidification of alloys in 2D. This model has several key advantages over other multi-phase models such as it decouples the bulk energy from the interfacial energy, removes the constraints for the phase concentration variable, and prevents spurious third-phase formation at the two phase interfaces. Here, the model is implemented in a finite-element-based phase-field modeling code. The role of various modeling parameters in governing the solidification rate and the shape of the solidified structure is evaluated. It is demonstrated that the process conditions such as temperature gradient, thermal diffusion, cooling rate, etc, influence the solidification characteristics by altering the level of undercooling. Furthermore, the capability of the model to capture directional solidification and polycrystalline structure formation exhibiting various grain shapes is illustrated. In both these cases, the process conditions have been related to the growth rate and associated shape of the dendritic structure. As a result, this work serves as a stepping stone towards resolving the larger problem of understanding the process–structure–property–performance correlation in solidified materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Impact of the plastic deformation microstructure in metals on the kinetics of recrystallization: A phase-field study

The sensitivity of recrystallization kinetics in metals to the heterogeneity of microstructure and deformation history is a widely accepted experimental fact. However, most of the available recrystallization models employ either a mean field approach or use grain-averaged parameters, and thus neglecting the mesoscopic heterogeneity induced by prior deformation. Here in the present study, we investigate the impact of deformation-induced dislocation (subgrain) structure on the kinetics of recrystallization in metals using the phase-field approach. The primary focus here is upon the role of dislocation cell boundaries. The free energy formulation of the phase-field model accounts for the heterogeneity of the microstructure by assigning localized energy to the resulting dislocation microstructure realizations generated from experimental data. These microstructure realizations are created using the universal scaling laws for the spacing and the misorientation angles of both the geometrically necessary and incidental dislocation boundaries. The resulting free energy is used into an Allen-Cahn based model of recrystallization kinetics, which are solved using the finite element method. The solutions thus obtained shed light on the critical role of the spatial heterogeneity of deformation in the non-smooth growth of recrystallization nuclei and on the final grain structure. The results showed that, in agreement with experiment, the morphology of recrystallization front exhibits protrusions and retrusions. By resolving the subgrain structure, the presented algorithm paves the way for developing predictive kinetic models that fully account for the deformed state of recrystallizing metals.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ni coarsening under humid atmosphere in the electrode of solid oxide cells: A combined study of density-functional theory and phase-field modeling

Ni coarsening in solid oxide cell (SOC) electrodes is known to be significantly faster under a humid atmosphere. The underlying mechanisms, though, have not been fully understood. In this work, we examine the surface diffusion of Ni(OH) x by a combination of density-functional theory and phase-field modeling. Here, density-functional theory is used to evaluate the adsorption and diffusion of the Ni(OH) x species on Ni (111) surface, and the results are used to obtain the effective surface diffusivity of Ni versus steam and hydrogen gas partial pressures. This diffusivity is used as an input for a phase-field model to investigate the Ni coarsening in SOC electrodes. It is found that Ni(OH) x formed through chemical reaction cannot accelerate coarsening unless an extremely high steam to hydrogen ratio is reached. However, if Ni(OH) x is formed through electrochemical reactions near triple phase boundaries (TPBs), surface diffusion of Ni(OH) x may cause faster Ni coarsening in fuel cell mode under a large overpotential. Specifically, surface diffusion of Ni(OH) may be comparable to or faster than that of Ni under an overpotential that is large but still possible under fuel cell operating conditions.

25 ENERGY STORAGE↗
DOE OSTI2022

Phase Field Modeling of Crystallographic Corrosion Pits

The modeling of corrosion to understand and predict corrosion behavior is a topical issue. Here, a 3D phase field model is developed to simulate the pit morphology, primarily focusing on crystallographic pits. A crystallographic function is employed to incorporate different corrosion rates for different crystallographic planes. The model is benchmarked and validated against an analytical solution for a simple case. 3D crystallographic pits in a single crystal are simulated and the effect of substrate orientation on the pit morphology is studied. The crystallographic pit morphology changes significantly with the substrate orientation and these morphologies have a symmetry consistent with the substrate orientation. This first 3D phase field model of crystallographic pits will help in predicting the intricate shapes of pits, thereby, pushing the frontiers of pitting corrosion modeling.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Phase-field modeling and experiments of dynamic fracture in single crystal quartz

Predicting the onset and characteristics of brittle fracture is important for a wide range of engineering and geological material applications. In this paper, we study important aspects of brittle fracture in α-quartz by phase-field modeling and experiments using a top-down approach. In the modeling framework, the work term in the Griffith energy balance is replaced with internal energy contributions that represent surface energy, thermal energy, and elastic strain energy stored in defects. This allows parametrization of individual energy contributions in terms of internal state variables and keeps track of energy partitioning after the onset of fracture. The path and history dependence of fracture is included in evolution laws for internal state variables, e.g., entropy evolution, while the energy remains a true potential. In the experimental part, dynamic compression experiments coupled with X-ray phase contrast imaging are performed on cube-like samples with a hole. In the top-down analysis, dynamic compression and three point bending experiments from the literature are simulated with the developed phase-field damage model. In conclusion, the fitted model highlights the strain rate, size, and stress state dependence of damage nucleation and evolution in single crystal α-quartz.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A multiscale phase field fracture approach based on the non-affine microsphere model for rubber-like materials

Rubber-like materials have a broad scope of applications due to their unique properties like high stretchability and increased toughness. Hence, computational models for simulating their fracture behavior are paramount for designing them against failures. In this study, the phase field fracture approach is integrated with a multiscale polymer model for predicting the fracture behavior in elastomers. At the microscale, damaged polymer chains are modeled to be made up of a number of elastic chain segments pinned together. Using the phase field approach, the damage in the chains is represented using a continuous variable. Both the bond stretch internal energy and the entropic free energy of the chain are assumed to drive the damage, and the advantages of this assumption are expounded. A framework for utilizing the non-affine microsphere model for damaged systems is proposed here by considering the minimization of a hypothetical undamaged free energy, ultimately connecting the chain stretch to the macroscale deformation gradient. At the macroscale, a thermodynamically consistent formulation is derived in which the total dissipation is assumed to be mainly due to the rupture of molecular bonds. Using a monolithic scheme, the proposed model is numerically implemented and the resulting three-dimensional simulation predictions are compared with existing experimental data. The capability of the model to qualitatively predict the propagation of complex crack paths and quantitatively estimate the overall fracture behavior is verified. Additionally, the effect of the length scale parameter on the predicted fracture behavior is studied for an inhomogeneous system.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Understanding coarsening of a post-corrosion microstructure in a molten salt by combining phase-field modeling and in situ tomography

Alloys corroding in molten salt have been observed to form bicontinuous, nanoporous microstructures via dealloying, which subsequently undergo coarsening due to facile transport in high-temperature conditions. In this work, we describe a methodology to elucidate the underlying transport mechanisms during coarsening of a bicontinuous microstructure via quantitative comparisons between phase-field simulations and four-dimensional in situ experiments, in this case X-ray nanotomography of the coarsening of a dealloyed 80 wt% Ni-20 wt% Cr microwire in molten KCl-MgCl 2 at 800°C. We conduct phase-field simulations initialized from experimental data to model coarsening via three different transport mechanisms: surface diffusion, solid bulk diffusion, and liquid bulk diffusion. These simulations reproduce key features of the experiment, such as the densification of the outer layer of the dealloyed wire and the reduction in radius over time. We quantitatively compare different microstructural characteristics between the simulations and experiment and extract temporal scaling factors that optimally match the time scales of the simulations to that of the experiment. This allows us to evaluate morphological similarity between the simulations and experiment and relate the experimental coarsening kinetics to fundamental material properties. We find that surface diffusion is most likely to be the dominant coarsening mechanism, and its kinetics imply a surface diffusivity of D S = 8.9 x 10 -20 m 3 /s, which is within the range of reported values for Ni-vacuum interfaces at 800°C. However, the difference between the experiment and the surface diffusion simulation increases substantially at late times, suggesting that other mechanisms, such as the dissolution of residual Cr, may be at play.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The effects of dose, dose rate, and irradiation type and their equivalence on radiation-induced segregation in binary alloy systems via phase-field simulations

Radiation-induced segregation is a phenomenon commonly observed in many alloys which consists of the redistribution of elements (solute or interstitial impurities) under irradiation. The onset and development of radiation-induced segregation can only occur when a sufficient flux of defects is sustained and defect sinks are present. Irradiation dose, dose rate, and particle types all affect defect flux. In this work, we employ a phase-field model to examine the effects of dose, dose rate, and type of incident particles on radiation-induced segregation behavior in a model binary alloy. The phase-field model takes into account the formation and evolution of point defects as well as defect clusters, the diffusion and clustering of alloy species, the presence of additional extrinsic defect sinks in the form of dislocations, and two different methods of radiation-damage insertion, which are intended to simulate either light-ion/electron irradiation via Frenkel pairs or heavy-ion irradiation in the form of cascades. Our results show a dose-rate and particle-type dependence on the amount of solute segregation. We show that the material systems exposed to higher dose rates are less subjected to solute segregation at equivalent doses. We also show that such dose-rate-dependence behavior is due to a delay of the incubation dose at which radiation-induced segregation effectively starts. Particle type and the presence of dislocations can accentuate this behavior. Our model predictions correlate with many experimental observations made over the years on radiation-induced segregation providing credence to the simulation results. The methodology presented in this study allows for a first-order prediction of the dose rate at which proxy irradiation experiments could be performed to approximate radiation-induced segregation behaviors seen in targeted irradiation conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Recent progress on the mesoscale modeling of architected thin-films via phase-field formulations of physical vapor deposition

Thin-film coatings can be found everywhere in modern technological applications due to desirable electrical, mechanical, chemical, and optical properties. These properties directly depend upon the thin-film’s microstructural features, which are themselves influenced by the materials and vapor-deposition processing conditions used for fabrication. As such, understanding processing-microstructure relationships is essential to designing thin-films with optimized properties, and discovering new processing conditions that allow for novel thin-films with multifunctional microstructures. Here, a short review is presented on recent developments that utilize the phase-field method to simultaneously model the vapor-deposition process and corresponding microstructure formation at the mesoscale. Also phase-field-based vapor-deposition models that simulate thin-film growth of immiscible alloy and polycrystalline systems are highlighted in addition to machine-learning-based surrogate models that can facilitate accelerated high-fidelity simulations along with materials design and exploration studies.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Understanding the Effect of Electrochemical Properties and Microstructure on the Microgalvanic Corrosion of Mg Alloys via Phase-Field Simulations

In this work, we apply a phase-field model to gain insights into the corrosion behavior of Mg alloys. Specifically, we study the effect of electrochemical properties of the materials and their environment and the spatial distribution of second phases in a magnesium alloy. To this end, we perform sensitivity analyses in which we separately vary the exchange current density and corrosion potential of the second phase, as well as the electrolyte conductivity. We describe the effects of these parameters on the corrosion current and the resulting corrosion-front morphology. We also confirm that the ratio between the Wagner length, calculated for the anodic phase, and the initial width of the anodic domain is a good predictor of the morphological characteristic of the corroding surface. In addition, we examine the effect of the microstructure on the corrosion behavior in both 2D and 3D systems by varying the shape, size, and distribution of the second-phase regions. Our findings provide insights into the influence of the two-phase microstructure on the corrosion behavior in a magnesium alloy.

Electrochemistry↗
DOE OSTI2020

Structure and Dynamics of Domains in Ferroelectric Nanostructures – Phase-Field Modeling (Final Technical Report)

Domain pattern formation is one of the most common phenomena in nature and is a topic of immense interest in many fields ranging from materials science and physics to chemistry and biology. This DOE sponsored research project explored the basic science concerning the thermodynamic stability of mesoscale polarization domain patterns and their temporal evolution mechanisms during formation and subsequent switching in ferroelectric nanostructures and heterostructures. The project employed the computational phase-field method in combination of microelasticity and electrostatic theories. The research was carried out in close collaboration with a number of experimental groups who used High Resolution Transmission Electron Microscopy (HRTEM), in situ TEM with Scanning Probe Microscopy (SPM), or Piezoresponse Force Microscopy (PFM) to characterize the domain structures and dynamics of ferroelectric thin films and heterostructures and who grow high-quality ferroelectric and multiferroic thin films using advanced growth techniques such as Molecular Beam Epitaxy (MBE), Pulsed Laser Deposition (PLLD), and sputtering. The research efforts of the project help establish the phase-field method as the most powerful method for understanding and predicting domain structures in ferroelectric thin films and nanostructures. The findings of the project led to the basic understanding of stability and switching mechanisms of ferroelectric domains under different mechanical boundary conditions and under either homogeneous capacitor configurations or local fields using metallic probes as electrodes and the emergence of charged domain walls during domain switching. The project predicted the spatial length scales, temperature ranges, and electromechanical conditions for different polar states in heterostructures and guided the discovery of both transient and stable novel polarization states containing vortex lattices in oxide superlattices. The project resulted in 134 journal publications and 6 PhD theses with all the PhD graduates currently working in either academia or industry within the United States. The basic understanding on the stability of mesoscale polar states and pattern evolution achieved by the project improved our ability to control and engineer properties of ferroelectric thin films and heterostructures for potential applications in nanoscale electronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electrochemical grand potential-based phase-field simulation of electric field-assisted sintering

Here, an electrochemical grand potential functional was proposed to describe the sintering of an ionic ceramic green body. The resultant phase-field description enables simulation of the consolidation of an arbitrary number of granular particles and their interactions with the surrounding void phase. The model includes the effects of charged vacancies and the associated interactions between internal and applied electric fields. Defect segregation to grain boundaries is also accounted for, as well as enhanced interfacial defect mobilities. The model was parameterized for Y 2 O 3 . Simulations of two-particle systems showed that the applied electric field had an increasingly important impact on neck growth as particle size increased. A sudden rapid increase in temperature occurred for larger field strengths, which has been reported to be correlated to the onset of a flash event in flash sintering. Simulations of many particles showed that internal heat generation by Joule heating was localized at particle–particle contacts (grain boundaries), even though their conductivities were lower than nearby internal particle-void interfaces. A percolative path for ionic charge across the green body and the ceramic sintered solid was thus defined, accelerating the Joule heating process as the porosity of the green body is removed.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A combined kinetic Monte Carlo and phase field approach to model thermally activated dislocation motion

In this work, a kinetic Monte Carlo (KMC) scheme is integrated into a phase field dislocation dynamics (PFDD) model to account for thermal activation. While the implementation is general and could be applied to many different thermally activated processes, we apply the model to simulate a dislocation transmitting through an interface. Two cases are analyzed: a dislocation transmitting through a strong interface, and a dislocation transmitting through a more realistic grain boundary in tungsten. In conclusion, results and trends for both cases are discussed in detail, and ultimately show that the combined KMC-PFDD algorithm is effective in capturing thermally activated dislocation processes.

36 MATERIALS SCIENCE↗