Data assimilation for microstructure evolution: Grain growth in kinetic Monte Carlo
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Tran, Anh↗
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Results for “Grain Growth”
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The Heterogeneous Nature of Mechanically Accelerated Grain Growth
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Dingreville, Remi Philippe Michel↗
Investigating the Grain Growth Kinetics of Sn-Modified PZT 95/5
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Culbertson, Charles McLouth↗
In-Situ Annealing of Pt-Au Alloys: Grain Growth with Temperature and Composition Dependence.
Abstract not provided.
Hopkins, Emily↗
Dynamic recrystallization of a wrought magnesium alloy: Grain size and texture maps and their application for mechanical behavior predictions
Effect of dynamic recrystallization (DRX) on the grain refinement and texture modification was studied by conducting a series of hot compression on AZ31B Mg alloy. Processing-grain size-texture maps were established as a function of temperature, strain rate, strain, and the Zener-Hollomon parameter (Z). Moreover, influence of simultaneous changes in the grain size and texture on tensile yield strength and ductility of the hot-worked Mg alloy was studied using the grain size and texture maps established. The processing-grain size map showed that the DRX grain size decreased with the increase in Z, also revealing various characteristics ranging from a grain growth, grain refinement, to a bimodal distribution of ultrafine grains and partially recrystallized grains. The effect of twinning on the grain refinement was also evident at high Z conditions. The processing-texture map revealed that the initial fiber texture was altered significantly to a shear, off-normal, or extension-twin texture with the increase in Z. The Schmid-factor maps were calculated to identify a dominant deformation mode during a subsequent tensile deformation of the hot-worked samples. Finally, a corresponding Hall-Petch relationship for each dominant deformation mode was used to establish tensile yield-strength maps, which agree well with the measured data.
36 MATERIALS SCIENCE↗
UO2 microstructural evolutions induced by Ni, Mo, and W dopants for intentional forensics
The concept of tagging nuclear fuel with a chemical barcode to enable forensics analysis across the nuclear fuel cycle is an area of active investigation, particularly to ensure fabrication viability without disrupting current fuel performance. This study explored the feasibility of using Ni, Mo, and W isotopic double-spikes as dopants in UO2 fuel from the perspective of fuel fabrication. Doped UO2 pellets were produced using conventional fuel fabrication processes, including powder mixing, sieving, pressing, and sintering in a reductive atmosphere. Two composition levels, 100 and 1000 ppm, were evaluated for each dopant element with isotopic double-spike configurations. For the Ni system, additional dopant concentrations of 250 and 500 ppm were produced with nonperturbed isotopic ratios. The results demonstrated that successful incorporation of Ni, Mo, and W double-spikes into UO2 pellets occurred with minimal shift in final density or dopant loss during pellet fabrication. Isotopic analysis confirmed the presence of the double-spike signature even when diluted with natural isotopic material in ratio of 1:5 in the fabrication process. Microstructural examinations revealed different impacts on grain size compared with undoped UO2. This study showed that Ni incorporation up to ∼500 ppm promoted moderate grain growth, whereas the Mo and W systems caused grain size reduction at all concentrations. Changes in the UO2 lattice parameter as a function of composition were detected exclusively for Ni up to 500 ppm, indicating that the Ni solid solution was the main factor for the observed grain growth. Insoluble (Mo and W) or supersaturated (Ni > 500 ppm) conditions produced grain size reduction. The Ni-doped pellets in the solution range resulted in a final microstructure within fuel specifications, demonstrating its potential benefits of employing complex dopant systems for potential nuclear forensic applications.
36 MATERIALS SCIENCE↗
Molecular dynamics studies of grain boundary mobility and anisotropy in BCC γ-uranium
Grain morphologies such as grain size and aspect ratio in uranium-based metallic fuels are important microstructural features that can impact various fuel performance properties such as fission-gas-induced swelling, thermal transport, high burnup structure formation, and radiation resistance. Accurate prediction of the fuel grain morphologies requires knowledge of critical grain growth parameters such as grain boundary (GB) mobility and anisotropy. In this work, molecular dynamics simulations were performed to study the GB mobility and its anisotropy in pure body-centered-cubic (BCC) γ uranium. Nine GBs with different combinations of misorientation angles (20°, 30°, 45°) and rotation axes (<100>, <110>, <111>), as well as an additional <111> 38.2° GB were studied using three interatomic potentials. Here, it is found that the GB mobility anisotropy has complex trends, depending on both rotation axis and misorientation. However, in general the <110> rotation axis has the fastest GB mobility at the same misorientation. The results of this work can be used as not only baselines for future studies of GB mobility in uranium-based alloys such as uranium-molybdenum (U-Mo) fuels, but also input for mesoscale modeling of grain growth in uranium-based alloys.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Anisotropic physics-regularized interpretable machine learning of microstructure evolution
Anisotropic Physics-Regularized Interpretable Machine Learning Microstructure Evolution (APRIMME) is a general-purpose machine learning solution for grain growth simulations. In prior work, PRIMME employed a deep neural network to predict site-specific migration as a function of its neighboring sites to model normal, isotropic, grain growth behavior. This work aims to extend this method by incorporating grain boundary misorientation-based grain growth behavior. APRIMME is trained on anisotropic simulations created using the Monte Carlo-Potts (MCP) model. Furthermore, the results of this work are compared statistically using grain radius, number of sides per grain, mean neighborhood misorientations, and the standard deviation of triple junction dihedral angles, and are found to match in most cases. The exceptions are small and seem to be related to two causes: (1) the deterministic model of APRIMME is learning from the stochastic simulations of MCP, which seems to accentuate triple junction behaviors; and, (2) a bias against very small grains is made evident in a quicker decrease in grains than expected at the beginning of an APRIMME simulation. APRIMME is also evaluated for its general ability to capture anisotropic grain growth behavior by first investigating different test case initial conditions, including a circle grain, three grain, and hexagonal grain microstructures.
36 MATERIALS SCIENCE↗
Improvements to the Powder Processing of near-Final Shape alnico Magnets
Alnico permanent magnets (PMs), a recent PM system of interest as an attractive rare earth-free PM alternative, have advantageous high operating temperature and magnetic saturation with the potential for utilization in electric machines, e.g. interior-PM motors found in electric vehicles, if current directional solidification methods can be replaced by a true mass production approach. Recently, two unique alnico compositions, termed Full-Co and Co-lean, with improved coercivity, were gas atomized, compression molded, and vacuum sintered (4h at 1240°C) to high densities of 97.8% and 99.3%, respectively. However, the Co-lean remained fine grained isotropic magnets and the Full-Co grains were not textured, lowering magnetic strength in spite of attempts to grow large textured grains by a stress-biased solid state grain alignment method to convert them to high energy anisotropic magnets. It was hypothesized that oxidation during de-binding in air left many prior particle boundary oxides within the sintered microstructure that hindered grain growth and texturing during the stress-biased texturing procedure and prevented the desired abnormal grain growth (AGG). Here we explored a vacuum de-binding step that was linked (in-place) to vacuum sintering and found that the Co-lean exhibited faster uniform grain growth that doubled the average grain size (40 μm to 80 μm). Linked vacuum de-binding and sintering of Full-Co produced some AGG after only 1 h of 1240°C sintering. A new direction for promoting AGG (and stress-biased texturing) in alnico is being explored that utilizes a fundamental analysis of systems with second phase particles that either inhibit or boost grain growth. This effort explores the influence of vacuum de-binding linked to a series of lower sintering temperatures at a fixed time (4h) to see if oxide particle size and volume fraction can be changed to promote AGG conditions in alnico. Surprising qualitative results indicate that AGG may be promoted for vacuum sintering at less than 1200°C.
Rinko, Emily↗
Scaling microstructural processes in the sintering of ionic ceramics
A multi-scale framework, combining a multiphase field formulation and large deformation mechanics, was developed as a stepping stone to perform the data analytics of the microstructural level kinetics of a sintering solid. Relevant microstructural information from this framework, such as grain, stress, and porosity statistics, was scaled up to describe the macroscopic level sintering kinetics. Here, the developed formulation was applied to describe the electric field assisted sintering of Y 2 O 3 . Microstructural inhomogeneities in a multi-granular solid result in the formation of a field of compressive stress networks, which interleave with low compression and weakly tensile regions, defining a scaffolding for sintering concentration regions to develop. A Poisson effect-induced lateral stress network is also naturally self-induced as a result of the mechanical constraints imposed by the sintering apparatus. For long sintering times, localized shear stresses enhancing mass flow along grain boundaries and internal surfaces develop. Three-sided pores are removed by either vacancy transport to the surrounding pores, or move towards the external surfaces through grain boundary diffusion. Four- and higher order-sided pores stabilize because an equal amount of vacancies are gained and lost through the connecting grain boundaries. Grain dewetting contributes to pore coalescence, suggesting that pore kinetics and grain growth are coupled and should be analyzed in concert. The combined sintering and grain growth kinetics define six regimes of sintering behavior: (1) T, the transient regime; (2) E$_Υ$, the surface energy dominated, early sintering regime, where the grain growth exponent, p = 1, and the stress concentration factor, $f$ ~ $1/\hat{ρ}^{4.6}$; (3) E S , the stress dominated, early sintering regime, where p = 1 and $f$ ~ $1/\hat{ρ}^{4}$; (4) I$_Υ$, the surface energy dominated, intermediate sintering regime, where p = 2 and $f$ ~ $1/\hat{ρ}^{4.6}$; (5) I S , the stress dominated, intermediate sintering regime, where p = 2 and $f$ ~ $1/\hat{ρ}^{4}$; and (6) L, the late sintering regime, where p = 3 and $f$ ~ 1. At the macroscopic level, the rapid densification and suppression of grain growth observed in the electric field assisted sintering process is a consequence of the compounding effects of the underlying stress-, transport-, and interfacial-energy-induced energy minimization kinetics, as predicted by the multi-scale framework.
11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Powder Metallurgy HIP Process Study and Mechanical Property Evaluations for IN740H
The effects of hot isostatic pressing (HIP) parameters and powder size distribution (PSD) on the resulting microstructure and properties of powder metallurgy (P/M) IN740H have been investigated. Properties can be substantially tailored through the appropriate management of these parameters. Applying a thermal presoak to the input powder prior to the sintering stage of HIP can significantly increase average grain size and coarse grain fraction, enabling a trade for improved creep resistance at the expense of tensile strength. Here, powder thermal presoak was found to have a larger impact on microstructure and properties than the use of a coarser PSD alone. Additionally, substantial grain growth and grain boundary migration is observed in P/M IN740H at HIP temperatures above 1260°C. Given its inherently finer grain size, P/M HIP IN740H typically outperforms its cast and wrought counterparts in tensile response. Creep life at 700–800°C was inferior to wrought due to PPBs coincident with grain boundaries which served as cavity nucleation sites, leading to lower creep ductility. The ability to adjust the microstructure toward a more balanced creep and tensile behavior allows P/M HIP IN740H to be considered for high-temperature applications in advanced ultra-supercritical steam and supercritical carbon dioxide power cycles.
36 MATERIALS SCIENCE↗
Diffusion bonded compact heat exchanger in Inconel 740H for high temperature and high-pressure applications
It is desired to develop heat exchangers able to be operated at high temperatures (750°C) and pressures (3636 psi) for use in advanced Brayton power cycle. Conventional materials have not had the high strength at temperature required for these applications previously, however a fairly new material Inconel 740H developed by Special Metals for the ultra-supercritical water fossil industry has shown good performance under these conditions. In further efforts to capitalize on these new high strength high temperature alloys CompRex has developed a diffusion bonding procedure capable of alloying compact high effectiveness heat exchangers that can perform under these high temperature and high-pressure conditions. Initial tests of the heat exchanger are being conducted at the University of Wisconsin using supercritical CO2 working fluid. The bonding process has been adjusted such that the strength of the bonded block has achieved over 90% yield and tensile strength of the 740H base material values. Grain size before and after bonding were measured to determine the extent of grain growth and grain diffusion across the interface. A discussion of the heat exchanger design, etching and initial tensile tests on sample bonds will be discussed.
14 SOLAR ENERGY↗
Diffusion bonded compact heat exchanger in Inconel 740H for high temperature and high-pressure applications
It is desired to develop heat exchangers able to be operated at high temperatures (750˚C) and pressures (3636 psi) for use in advanced Brayton power cycle. Conventional materials have not had the high strength at temperature required for these applications previously, however a fairly new material Inconel 740H developed by Special Metals for the ultra-supercritical water fossil industry has shown good performance under these conditions. In further efforts to capitalize on these new high strength high temperature alloys CompRex has developed a diffusion bonding procedure capable of alloying compact high effectiveness heat exchangers that can perform under these high temperature and high-pressure conditions. Initial tests of the heat exchanger are being conducted at the University of Wisconsin using supercritical CO2 working fluid. The bonding process has been adjusted such that the strength of the bonded block has achieved over 90% yield and tensile strength of the 740H base material values. Grain size before and after bonding were measured to determine the extent of grain growth and grain diffusion across the interface. A discussion of the heat exchanger design, etching and initial tensile tests on sample bonds will be discussed.
14 SOLAR ENERGY↗
Anomalous strain-energy-driven macroscale translation of grains during nonisothermal annealing
We report a mode of grain growth, involving the macroscopic translation of grain centers during nonisothermal annealing. Through synchrotron high-energy x-ray diffraction microscopy, we find dissolution of semicoherent precipitates generates dislocations, thereby raising the stored strain energy within grains. Here, the subsequent evolution of grains shows unexpected grain translations over length scales of 10-100 mu m. Phase-field simulations reveal that such translations are not uncommon in strain-energy-driven grain growth, wherein different regions of a grain may grow and shrink simultaneously.
36 MATERIALS SCIENCE↗
An Integrated Simulation of Multiple-Pass U-10Mo Alloy Hot Rolling and Static Recrystallization
To achieve a desired microstructure and minimize the thickness variation in rolled foils, researchers must understand the effects of foil fabrication process variables on microstructure evolution. We developed an integrated simulation of deformation and recrystallization that employs the finite element method (FEM) and the kinetic Monte Carlo (KMC) Potts model, respectively, to investigate microstructure evolution during multiple-pass hot rolling and heat treatment in polycrystalline U-10Mo fuel. Scanning electron microscopy and electron backscatter diffraction images of microstructures were directly used as input in FEM calculation of deformation, and the calculated strains were used to determine the driving force of nucleation and growth of recrystallized grains in the Potts model. Grain structures predicted by the Potts model were used to update the grain structure and material properties for FEM. Simulation alternated between FEM and the Potts model to simulate grain structure evolution during multiple rolling and heat treatments. The initial model parameters were determined by benchmarking the recrystallization kinetics against experimental data. Then, the model was applied to predict the grain structure evolution. Results showed that our model can capture the coupling between deformation and recrystallization and can quantitatively reproduce the observed U-10Mo recrystallization and grain growth kinetics. The simulation results demonstrated that the developed model can predict U-10Mo grain structures as a function of initial microstructure and foil fabrication parameters.
36 MATERIALS SCIENCE↗
Sodium doping of solution-processed amine-thiol based CIGS solar cells by thermal evaporation of NaCl
Poor crystallinity, high degree of porosity and rough surfaces are the main drawbacks of solution-processed CIGS absorbers resulting in lower power conversion efficiencies when compared to vacuum-based CIGS solar cells. Therefore, promoting absorber grain growth is key to further improve solution-based solar cell performance. The effect of alkali elements such as Na in CIGS absorbers is generally recognised to have beneficial effects not only on the absorber opto-electronic properties but also on the grain growth. In this work, thermal evaporation of a thin layer of NaCl prior to selenisation resulted in absorbers with significantly larger CIGS grains than previously seen with Na diffusing directly from the from soda-lime glass substrate. NaCl is non-toxic, abundant and readily available compound that has not been typically used as an evaporation source, but rather as an additive into CIGS precursor solution. The effect of Na on these solution-processed CIGS devices was primarily observed in the spectacular morphological changes leading to improved carrier collection and minority carrier lifetimes, but less on the absorber doping. Transmission electron microscopy (TEM) revealed voids forming around large CIGS grains upon NaCl addition and these had a negative effect on inter-grain carrier transport. Nonetheless, the resulting device performance doubled from 5% to 10% with addition of Na using this doping approach; however, a compromise between the optimum grain growth and optimum electronic properties had to be made. This study demonstrates a novel, simple and effective Na-doping strategy for CIGS absorbers and reveals the current limitations of the Na-doping in solution-processed atmospherically deposited cells.
14 SOLAR ENERGY↗
Gradient nanostructuring via compositional means
Nanocrystalline metals are inherently unstable against thermal and mechanical stimuli, commonly resulting in significant grain growth. Also, while these metals exhibit substantial Hall-Petch strengthening, they tend to suffer from low ductility and fracture toughness. With regard to the grain growth problem, alloying elements have been employed to stabilize the microstructure through kinetic and/or thermodynamic mechanisms. And to address the ductility challenge, spatially-graded grain size distributions have been developed to facilitate heterogeneous deformation modes: high-strength at the surface and plastic deformation in the bulk. In the present work, we combine these two strategies and present a new methodology for the fabrication of gradient nanostructured metals via compositional means. Here, we have demonstrated that annealing a compositionally stepwise Pt-Au film with a homogenous microstructure results in a film with a spatial microstructural gradient, exhibiting grains which can be twice as wide in the bulk compared to the outer surfaces. Additionally, phase-field modeling was employed for the comparison with experimental results and for further investigation of the competing mechanisms of Au diffusion and thermally induced grain growth. This fabrication method offers an alternative approach for developing the next generation of microstructurally stable gradient nanostructured films.
36 MATERIALS SCIENCE↗