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Kinetic Simulations of Microstructural Evolution (KSOME)
"Kinetic simulations of microstructural evolution" (KSOME) is an object Kinetic Monte Carlo (OMKC) simulation code. It is developed to simulate microstructural evolution in materials during irradiation. KSOME is developed from ground up with priority given to the flexibility, ease of upgradability, and computation efficiency, in that order. With previously developed simulation codes, various processes (more precisely, the diffusion-reaction processes) that can occur in a system were hardwired into the code. Hence, to perform higher fidelity simulations, a significant coding effort was required every time to incorporate either a more accurate description of existing processes or new processes. With KSOME, the necessity for frequent code upgrades whenever there is a need to perform higher fidelity simulations is either eliminated or reduced significantly. In KSOME, the categories of various diffusion-reaction processes and the data-management system are hardwired, while the execution of the diffusion-reaction processes specific to a system is specified via input files. In the present version of KSOME, the analytical expression required to calculate defect interaction radii are inputted via a text file. However, the ability to parse mathematical expressions from a text file can be extended to input the analytical expression to calculate other defect properties; including the expressions to calculate the change in the migration barriers of mobile defects due to long-range interaction with extended defects
Phase field modeling of microstructure evolution and concomitant effective conductivity change in solid oxide fuel cell electrodes
Microstructure evolution plays an important role in the performance degradation of SOFC electrodes. In this work, we propose a much improved phase field model to simulate the microstructure evolution in the electrodes of solid oxide fuel cell. We demonstrate that the tunability of the interfacial energy in this model has been significantly enhanced. Parameters are set to fit for the interfacial energies of a typical Ni-YSZ anode, an LSM-YSZ cathode and an artificial reference electrode, respectively. The contact angles at various triple junctions and the microstructure evolutions in two dimensions are calibrated to verify the model. As a demonstration of the capabilities of the model, three dimensional microstructure evolutions are simulated applying the model to the three different electrodes. The time evolutions of grain size and triple phase boundary density are analyzed. In addition, a recently proposed bound charge successive approximation algorithm is employed to calculate the effective conductivity of the electrodes during microstructure evolution. Furthermore, the effective conductivity of all electrodes are found to decrease during the microstructure evolution, which is attributed to the increased tortuosity and the loss of percolated volume fraction of the electrode phase.
Investigation of temperature dependent microstructure evolution of pure iron during friction stir welding using liquid CO2 rapid cooling
Highlights: • Microstructure evolution during the FSW of pure iron was investigated under low and high heat input conditions, respectively. • Rapid cooling, tool stop action, marker insert and short-time annealing were employed to clarify the microstructure evolution. • Continuous and discontinuous dynamic recrystallizations occur during the microstructure evolution under both the conditions. • Incomplete and complete recrystallized microstructures were developed severally under the low and high heat input conditions. • Grain growth occurs during the normal cooling stage but it is very limited under the low heat input condition. - Abstract: The microstructure evolution of pure iron during friction stir welding was reconstructed by an ingenious experimental design, in which the rapid cooling friction stir welding combined with the tool “stop action” technique and the subsequent short-time annealing were adopted to “freeze” the transient microstructure during the stirring and reproduce the normal cooling during conventional friction stir welding, respectively. The microstructure evolution during the stirring and normal cooling was investigated along the material flow path and in the annealed “frozen” weld zone by high-resolution electron-backscatter-diffraction technique. The results show that the continuous and discontinuous dynamic recrystallizations occur simultaneously at the severe deformation stage in front of the tool both under low and high heat input conditions. However, during the material flow, the microstructure evolution involves the plastic deformation, recrystallization, high angle boundaries migration and dynamic recovery under the low heat input condition, while in a dynamic balance of deformation, recrystallization and grain growth under the high heat input conditions. At the cooling stage, normal grain growth occurs both for the low and high heat input welding conditions, while it is very limited for the low heat input condition.
Connect microstructure evolution to property degradation with validated simulation
Reliable material performance is required for plasma-facing material (PFM) candidates. Previous research has shown that plasma and neutron radiation exposure induces microstructural changes in PFMs; changes in thermal and electrical conductivities and in material hardening and embrittlement were also observed after neutron irradiation. These material property changes will negatively impact the performance of the PFMs in a fusion reactor. Despite the well-known connection between material microstructure, properties, and performance, there is a need for validated modeling capabilities connecting PFM property degradation with microstructural evolution under fusion-relevant conditions. We are developing a simulation capability to couple plasma-induced microstructural evolution to material property degradation. Our approach relies on deliberate mapping between individual simulation models and experimental characterization for validation. The open-source Multiphysics Object-Oriented Simulation Environment (MOOSE) software was used for this simulation capability development. A MOOSE phase-field model was coupled with the cluster dynamics code, Xolotl, to predict microstructural evolution. Microstructure characterization techniques, including scanning electron microscopy (SEM), transmission electron microscopy (TEM), and laser scanning confocal microscopy (LSCM) are used to validate these microstructural evolution simulations. Calculation of thermal and electrical conductivities with first principles simulations was performed for bulk material and for grain boundaries; these results are used within MOOSE models to calculate effective thermal and electrical conductivities as a function of grain characteristics. Thermoreflectance and four-probe techniques were employed to measure the thermal and electrical conductivities, respectively. A MOOSE crystal plasticity model was adapted to predict microstructure-sensitive deformation behavior, and X-ray diffraction (XRD) was used to collect bulk dislocation density data for validation. After individual simulation validation, these models are coupled to predict material property changes resulting from plasma exposure. We focused here on an experimental design to emphasize the separate effects of moderate thermal loads and plasma exposure using tungsten. Annealing of tungsten was performed under a protective environment for temperatures ranging from 500$^o$C to 1500$^o$C. The plasma exposure was completed in the Tritium Plasma Experiment at Idaho National Laboratory under a deuterium flux of 1e22 $\frac{D}{m^2s}$. This incremental approach is employed to build confidence in the modeling capability: separate-effects tests ensure that the models capture key mechanisms from single environmental conditions before predicting PFM property degradation under combined loads. We will show our early results from coupling these simulation models to predict PFM property changes from microstructural evolution. Comparisons of the simulation results with preliminary validation data will be discussed.
Coupling Microstructural Evolution Simulations to Material Property Degradation Predictions for Plasma-Facing Materials
Reliable material performance is required for plasma-facing material (PFM) candidates. Previous research has shown that plasma and neutron radiation exposure induces microstructural changes in PFMs; changes in thermal and electrical conductivities and in material hardening and embrittlement were also observed after neutron irradiation. These material property changes will negatively impact the performance of the PFMs in a fusion reactor. Despite the well-known connection between material microstructure, properties, and performance, there is a need for validated modeling capabilities connecting PFM property degradation with microstructural evolution under fusion-relevant conditions. We are developing a simulation capability to couple plasma-induced microstructural evolution to material property degradation. Our approach relies on deliberate mapping between individual simulation models and experimental characterization for validation. The open-source Multiphysics Object-Oriented Simulation Environment (MOOSE) software was used for this simulation capability development. A MOOSE phase-field model was coupled with the cluster dynamics code, Xolotl, to predict microstructural evolution. Microstructure characterization techniques, including scanning electron microscopy (SEM), transmission electron microscopy (TEM), and laser scanning confocal microscopy (LSCM) are used to validate these microstructural evolution simulations. Calculation of thermal and electrical conductivities with first principles simulations was performed for bulk material and for grain boundaries; these results are used within MOOSE models to calculate effective thermal and electrical conductivities as a function of grain characteristics. Thermoreflectance and four-probe techniques were employed to measure the thermal and electrical conductivities, respectively. A MOOSE crystal plasticity model was adapted to predict microstructure-sensitive deformation behavior, and X-ray diffraction (XRD) was used to collect bulk dislocation density data for validation. After individual simulation validation, these models are coupled to predict material property changes resulting from plasma exposure. We focused here on an experimental design to emphasize the separate effects of moderate thermal loads and plasma exposure using tungsten. Annealing of tungsten was performed under a protective environment for temperatures ranging from 500 C to 1500 C. The plasma exposure was completed in the Tritium Plasma Experiment at Idaho National Laboratory under a deuterium flux of 1e22 D/m^2-s. This incremental approach is employed to build confidence in the modeling capability: separate-effects tests ensure that the models capture key mechanisms from single environmental conditions before predicting PFM property degradation under combined loads. We will show our early results from coupling these simulation models to predict PFM property changes from microstructural evolution. Comparisons of the simulation results with preliminary validation data will be discussed.
MICROSTRUCTURE EVOLUTION MODELING FOR SOLUTION TREATMENT OF ALUMINUM ALLOYS
The microstructure evolution during solution treatment plays an important role in mechanical properties of heat-treated aluminum alloys. In this paper, models were reviewed that can predict the microstructure evolution during the solutionizing process of the aging heat treatment of aluminum alloys. The dissolution of Mg2Si particles has been modeled as a diffusion process of Mg in the -Al matrix. The evolution of volumetric fraction of fragmented silicon as a function of time and temperature was also considered. The growth and coarsening of silicon particles during the heat treatment was considered. It was found that constitutive equations and required property data for most of the phenomena that need to be considered are available. Several model parameters that need to be obtained from material characterization were identified. Pending the availability of these model parameters, this comprehensive model can be used to describe the microstructure evolution of aluminum alloys in order to optimize the solutionizing heat treatment for energy savings.
Selective electron beam melting of TiAl alloy: Microstructure evolution, phase transformation and microhardness
Highlights: cThe microstructure variation with build height of TiAl alloy was investigated. • The microhardness rapidly increased with build height increasing from 19 mm to 20 mm. • The mechanism of microstructure evolution was illuminated during SEBM. - Abstract: In this research, a Ti-47Al-2Cr-2Nb alloy was fabricated by selective electron beam melting (SEBM). The microstructures at different heights of SEBM-produced TiAl alloy sample and their contribution to microhardness were investigated. The results revealed that the last deposited layers displayed near lamellar structure with fine α{sub 2} lamellae. Lamellar colonies degraded at the height of 19 mm of the as-built sample, accompanied with the α{sub 2} lamellae decomposition and B2 precipitation along primary α{sub 2} lamellae. Meanwhile, equiaxed γ and blocky B2 phase dispersed on the colony boundaries. Lamellar colonies further degraded and colony boundaries further coarsen at the heights of 15 mm and 5 mm due to the in-situ heat treatment during SEBM process. Three kinds of phase transformations could be observed during SEBM process, which were α{sub 2} → γ, α{sub 2} → B2 and α{sub 2} + γ → B2. The microhardness exhibited slight fluctuation as the building height increased from 3 mm to 19 mm, and the microhardness rapidly increased with the building height increasing from 19 mm to 20 mm. Eventually, the mechanism of microstructure evolution during SEBM process was discussed in detail.
Design of a separate effects MiniFuel irradiation experiment investigating microstructure evolution in high burnup UO 2
The microstructural evolution of UO 2 fuel pellets during commercial operation in light water reactors (LWRs) is known to vary significantly across the pellet radius due to spatial variations in local temperature and burnup. The primary obstacle to extending LWR refueling cycles to 24-month intervals is the susceptibility of certain high burnup fuel microstructures to fuel fragmentation, relocation, and dispersal (FFRD) during a loss of coolant accident (LOCA). Although FFRD of the high burnup structure in the rim region of a pellet is well studied, the fine fragmentation that has been observed in a second region, near the midradius of the pellet (termed the “dark zone”) following mock LOCA testing of high burnup commercial fuel rods is less understood. This paper describes the design, analysis, and execution of a separate effects MiniFuel irradiation experiment that aims to identify the specific temperature and burnup regimes under which FFRD-susceptible dark zone microstructures form. The small disc specimens (3 mm diameter by ∼0.3 mm thick) enable more precise control of the relatively uniform temperature and burnup conditions. A total of 42 specimens were fabricated with typical LWR fuel densities (∼96%–98% of theoretical density) and grain sizes (∼12 μm) and are being irradiated over a range of temperatures (600°C–1000°C) and discharge burnups (50–72 MWd/kg-U) that bound the midradius region of high burnup LWR fuel. Fuel specimens with identical 235 U enrichments were inserted in two irradiation locations in the High Flux Isotope Reactor and are currently undergoing irradiation to further evaluate the impact of rate effects (fission rate, time at temperature) on the microstructural evolution. The fuel fabrication and the thermal and neutronic simulations used for designing the experiment are detailed in this paper. A secondary objective of the experiment is to observe fission gas release (FGR) under the various irradiation conditions, and this work provides first-order predictions of FGR from all fuel specimens. The insights gained from these experiments will inform future high burnup core designs that could minimize the formation of susceptible microstructures and ultimately enable 24-month refueling cycles while minimizing the fraction of the fuel susceptible to FFRD.
Reduced-order model for microstructure evolution prediction in the electrodes of solid oxide fuel cell with dynamic discrepancy reduced modeling
Microstructure evolution in the electrodes of solid oxide fuel cell is an important degradation mechanism which reduces active sites for redox reaction and the electric conductivity. Phase field models for microstructure evolution simulation are usually expensive for large scale simulations. In this paper, a reduced-order coarsening model is developed using dynamic discrepancy reduced modeling, which reduces the model order by inserting Gaussian process stochastic functions into the dynamic equations of Ostwald ripening. The reduced order model has been calibrated on a dataset generated by a phase field model that has been well validated to experiments. A validating dataset has also been generated with which the model prediction show good agreement. This model is further applied to predict long term microstructure evolution in different SOFC electrodes. Finally, this work is the first attempt of building a degradation model of SOFC using data science techniques.
Effect of heavy ion irradiation on microstructural evolution in CF8 cast austenitic stainless steel
The microstructural evolution in ferrite and austenitic in cast austenitic stainless steel (CASS) CF8, as received or thermally aged at 400 °C for 10,000 h, was followed under TEM with in situ irradiation of 1 MeV Kr ions at 300 and 350 °C to a fluence of 1.9 × 10 15 ions/cm 2 (~3 dpa) at the IVEM-Tandem Facility. For the unaged CF8, the irradiation-induced dislocation loops appeared at a much lower dose in the austenite than in the ferrite. At the end dose, the austenite formed a well-developed dislocation network microstructure, while the ferrite exhibited an extended dislocation structure as line segments. Compared to the unaged CF8, the aged specimen appeared to have lower rate of damage accumulation. The rate of microstructural evolution under irradiation in the ferrite was significantly lower in the aged specimen than in the unaged. Finally, we attributed this difference to the different initial microstructures in the unaged and aged specimens, which implies that thermal aging and irradiation are not independent but interconnected damage processes.
Phase field simulation of anode microstructure evolution of solid oxide fuel cell through Ni(OH) 2 diffusion
Microstructure evolution in a solid oxide fuel cell anode is strongly affected by operating condition. The detailed mesoscale evolution mechanism under operating condition is still under debate. Here we develop a phase-field model to simulate microstructure evolution through formation and diffusion of gaseous Ni(OH)2. We studied the coarsening kinetics and redistribution of Ni under different steam distributions and compare it to that under pure hydrogen condition. Overall, the results suggest that although the presence of a steady gradient of steam leads to redistribution of Ni, Ni(OH) 2 formation and diffusion do not significantly change the Ni coarsening rate under strictly humid conditions, contrary to commonly reported hypotheses. It is concluded that competing mechanisms other than Ni(OH) 2 diffusion must be responsible for the experimentally observed Ni redistribution and enhanced coarsening under humid conditions.
Microstructural evolution in adiabatic shear bands of copper at high strain rates: Electron backscatter diffraction characterization
The microstructural evolution of adiabatic shear bands in annealed copper with different large strains at high strain rates has been investigated by electron backscatter diffraction. The results show that mechanical twinning can occur with minimal contribution to shear localization under dynamic loading. Elongated ultrafine grains with widths of 100-300 nm are observed during the evolution of the adiabatic shear bands. A rotational dynamic recrystallization mechanism is proposed to explain the formation of the elongated ultrafine grains. - Highlights: Black-Right-Pointing-Pointer The microstructural evolution of ASB is studied by electron backscatter diffraction. Black-Right-Pointing-Pointer Twinning can occur in ASB while the contribution to shear localization is slight. Black-Right-Pointing-Pointer Elongated ultrafine grains are observed during the evolution process of ASB. Black-Right-Pointing-Pointer A possible mechanism is proposed to explain the microstructure evolution of ASB.
Hybrid models for the simulation of microstructural evolution influenced by coupled, multiple physical processes
Most materials microstructural evolution processes progress with multiple processes occurring simultaneously. In this work, we have concentrated on the processes that are active in nuclear materials, in particular, nuclear fuels. These processes are coarsening, nucleation, differential diffusion, phase transformation, radiation-induced defect formation and swelling, often with temperature gradients present. All these couple and contribute to evolution that is unique to nuclear fuels and materials. Hybrid model that combines elements from the Potts Monte Carlo, phase-field models and others have been developed to address these multiple physical processes. These models are described and applied to several processes in this report. An important feature of the models developed are that they are coded as applications within SPPARKS, a Sandiadeveloped framework for simulation at the mesoscale of microstructural evolution processes by kinetic Monte Carlo methods. This makes these codes readily accessible and adaptable for future applications.
Alloying effects on deformation induced microstructure evolution in copper
In this work, we investigated the effects of alloying elements on plastic deformation and microstructure evolution in polycrystalline copper (Cu) and Cu alloyed with 1 wt. % lead (Cu-1 %Pb). These materials were selected due to the size mismatch between Cu and Pb, with the latter forming precipitates at grain boundaries. Multi-modal characterization techniques, including neutron diffraction, electron backscatter diffraction (EBSD), and transmission electron microscopy (TEM), along with finite element simulations were employed to study the deformation behavior across multiple length scales. While both Cu and Cu-1%Pb exhibited similar macroscale response and final deformation textures, both dislocation line profile analysis and TEM revealed increased dislocation density in deformed Cu-1%Pb specimens. The presence of lead precipitates also significantly affected local plastic deformation during compression, with their influence diminishing with increasing strain. These results demonstrate the complex relationships between alloying elements, plastic deformation, microstructural evolution, and material behavior under load. The insights gained from this multi-scale and multi-technique approach contribute to the fundamental understanding of microstructural evolution in immiscible alloys and are valuable for tailoring the properties of structural materials for specific engineering applications.
Microstructure evolution and mechanical behavior of a high strength dual-phase steel under monotonic loading
Transmission electron microscopy (TEM) microstructures of a high-strength dual-phase steel DP800 have been examined after moderate plastic deformations in simple shear and uniaxial tension. Special attention has been paid to the effect of the intergranular hard phase (martensite) on the microstructure evolution in the near-grain boundary regions. Quantitative parameters of dislocation patterning have been determined and compared with the similar characteristics of previously examined single-phase steels. The dislocation patterning in the interiors of the ferrite grains in DP800 steel is found to be similar to that already observed in the single-phase IF (Interstitial Free) steel whereas the martensite-affected zones present a delay in patterning and display very high gradients of continuous (gradual) disorientations associated with local internal stresses. The above stresses are shown to control the work-hardening of dual-phase materials at moderate strains for monotonic loading and are assumed to influence their microstructure evolution and mechanical behavior under strain-path changes. - Highlights: • The microstructure evolution has been studied by TEM in a DP800 steel. • It is influenced by both martensite and dislocations in the initial state. • The DP800 steel presents a high work-hardening rate due to internal stresses.
Microstructural evolution of fusion zone in laser beam welds of pure titanium
Microstructural evolution of fusion zone in laser beam welds of pure titanium was studied by means of electron backscattering diffraction. The microstructural evolution is strongly affected by the {beta} {yields} {alpha} transformation mechanism dependent on the cooling rate during phase transformation. The long-range diffusional transformation mainly occurs in the fusion zone at the low cooling rate, and the massive transformation dominantly takes place at the high cooling rate. For this reason, the grain morphologies probably change from the granular-like to columnar-like grains with the cooling rate increasing. - Highlights: Black-Right-Pointing-Pointer Microstructures of fusion zone in laser beam welds of pure titanium are studied. Black-Right-Pointing-Pointer Increasing cooling rate changes grain morphology from granular to columnar one. Black-Right-Pointing-Pointer Final microstructures depend on the {beta}{yields}{alpha} transformation mechanisms.