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At least 37 records · Page 2

Computational materials reliability assessment of hydrogen fueled gas turbine power generation engines

The use of blended fuel sources in land based gas turbine engines drives variations in the resulting operational profile (temperatures and pressures) which can impact engine reliability. Furthermore, variability in the manufacture of components affects the resulting microstructure which directly impacts material performance and reliability. Currently, data-driven models are typically used for maintaining and inspecting fleets of engines. Without explicitly capturing material and operational sources of variability conservatism must be used in developing component-level reliability models. Therefore, there exists an opportunity to use information from materials-scale physics models to better inform reliability modeling and reduce conservatism; the impact is more cost-efficient operation and maintenance of current and future fleets. Specifically, this work establishes a computational framework for evaluating the probabilistic high temperature creep performance of hot-section Ni-based superalloys where uncertainty comes from both microstructural and operational variability. A novel high-fidelity physics model which phenomenologically captures grain-boundary sensitive phenomena has been established. A probabilistic calibration procedure was used to calibrate the model and capture uncertainty in the parameterized model coefficients. A design of experiments methodology was established for identifying informative microstructural digital representations for suitable for forward model evaluation. Results show that training a machine-learning surrogate using this design criteria outperforms random selection of microstructural representations. Finally, two surrogate models were developed: (1) a deterministic surrogate model which predicts the local field response given microstructure, constitutive model parameters, and operating conditions (stress, temperature) and (2) a probabilistic model, where uncertainty comes from constitutive law uncertainty, built using denoising diffusion probabilistic models which samples responses given (1) microstructure and (2) operating conditions. These surrogate models enable partner Siemens Energy to rapidly perform UQ analysis specific to creep deformation across a range of microstructures and operating conditions. The impact is that these ML and physics codes can be used to establish more advanced reliability models for the inspection, servicing, and maintenance of land based gas turbine engines.

36 MATERIALS SCIENCE↗

Modeling for Ultrasonic Health Monitoring of Foams with Embedded Sensors

In this report analytical and numerical methods are proposed to estimate the effective elastic properties of regular and random open-cell foams. The methods are based on the principle of minimum energy and on structural beam models. The analytical solutions are obtained using symbolic processing software. The microstructure of the random foam is simulated using Voronoi tessellation together with a rate-dependent random close-packing algorithm. The statistics of the geometrical properties of random foams corresponding to different packing fractions have been studied. The effects of the packing fraction on elastic properties of the foams have been investigated by decomposing the compliance into bending and axial compliance components. It is shown that the bending compliance increases and the axial compliance decreases when the packing fraction increases. Keywords: Foam; Elastic properties; Finite element; Randomness

Wang, L.↗

Unraveling the implications of finite specimen size on the interpretation of dynamic experiments for polycrystalline aluminum through direct numerical simulations

Normal and Pressure-shear plate impact (NPI and PSPI) experiments are popular experimental techniques for studying the mean-field macroscopic behavior of polycrystalline metals under high-rate dynamic loading. However, since both configurations rely upon geometry for subjecting the specimen to high strain rates, these experiments often involve a limited specimen size. Moreover, because of the inherent heterogeneities present within polycrystalline metals, it is difficult to ascertain if the size of the specimen and/or regions where measurements are made are sufficiently large for making representative inferences about the mean-field macroscopic properties from single-point velocity measurements. In the present study, we quantify the expected measurement variability on observable point measurements in NPI and PSPI experiments by carrying out direct numerical simulations (DNS) of statistically representative polycrystalline microstructures subjected to dynamic compression and compression-shear loading. In particular, we consider the role of specific material heterogeneities (e.g. the grain-to-grain difference in size, crystallographic orientation) on dispersion in the normal and transverse particle velocity records and on local fluctuations in key state variables (e.g. velocity, accumulated plastic strain) by incorporating these effects directly into a representative synthetic microstructure geometry and crystalline description of pure polycrystalline aluminum. The form of the present study is a large parametric investigation, consisting of ten ensembles of one hundred simulations. Each of the thousand simulations reflects a randomly realized synthetic microstructure in one of five cases of decreasing average grain size for the two loading configurations. Our analysis of the DNS results demonstrates that for both of these experimental configurations, the grain size directly correlates with the coefficient of variation (CV) in simulated point measurements, showing a convergent decrease in CV to zero (i.e. particle velocity record approaches the mean-field value) with decreasing grain size. Remarkably, the magnitude of variations in the particle velocity record is shown to be largest where the deviatoric stresses are most significant. In the case of NPI, this occurs at the elastic and plastic wavefront, whereas, in the case of PSPI, the magnitude of fluctuations are approximately constant throughout the experimental window time. The reasoning for the scatter in particle velocity due to the heterogeneous microstructure is demonstrated to be dependent on the mechanisms for accommodating deformation and on the interaction of reflection waves generated at sites of heterogeneities occurring at the scale of grains. Lastly, we develop a power-law description for the magnitude of scattering versus characteristic length, which provides a statistical framework for assessing the required number of grains per characteristic specimen dimension for minimizing scatter within these two experimental configurations (NPI, PSPI).

36 MATERIALS SCIENCE↗

In-situ observations of cyclic deformation in an extruded Mg-2Nd-1Y-0.1Zr-0.1Ca alloy

In this study, the evolution of deformation mechanisms during cyclic loading in an extruded, solution-treated Mg–2Nd–1Y–0.1Zr–0.1Ca alloy was investigated using a combination of in-situ loading, scanning electron microscopy (SEM), electron backscatter diffraction (EBSD), and focused ion beam (FIB) nanofabrication. The initial microstructure exhibited a random crystallographic texture with no preferred grain orientation. Flat, rectangular dog-bone specimens were subjected to load-controlled, fully reversed fatigue for 50 cycles, during which the same region was sequentially mapped to track microstructural changes. After 10 cycles of loading deformation twins were observed. During tensile reloading detwinning or narrowing of those twinned regions occurred. After 20 cycles, detwinning ceased and residual twins remained in the material. SEM imaging revealed numerous surface slip traces after cyclic loading. EBSD-assisted slip trace analysis identified the activation of prismatic and pyramidal < c+a> slip systems during low-cycle fatigue. Site-specific scanning transmission electron microscopy (STEM) further revealed that deformation was also accommodated by basal < a> slip and the dissociation of < c+a> dislocations. Center-of-symmetry (COS) analysis confirmed that the dissociation of < c+a> dislocations resulted in the formation of I₁ intrinsic stacking faults after cyclic loading. These findings provide new insights into the complex interplay of dislocation mechanisms governing fatigue deformation in rare-earth-containing Mg alloys.

Cyclic deformation↗

Investigation of LSM-YSZ Composite Cathode Performance Degradation with a Multistep Charge Transfer Model

The long-term performance degradation of LSM/YSZ composite cathodes is investigated via calibrated multiphysics simulation with a multistep oxygen reduction reaction (ORR) model and structural coarsening data from a phase field study. Multiphysics simulations, including a multistep ORR mechanism, are first developed for better understanding of the limiting processes in solid oxide fuel cells. The multistep ORR mechanism includes two parallel pathways, surface pathway and bulk pathway, which consist of elementary reaction steps. The multiphysics model is simultaneously calibrated with experimental polarization curves and impedance behavior for various air/fuel supply conditions. To our knowledge, this is the first time that a multistep ORR model is calibrated with such datasets. Next, the calibrated simulations are utilized to simulate a 2D half-cell constructed with measured microstructural data and random heterogeneity. Finally, the long-term performance degradation of the half-cell is predicted by the calibrated multiphysics model coupled with structural coarsening trends simulated using a phase field-based coarsening model. Degradation of both polarization curves and impedance behavior is investigated. Thorough analyses, including changes of contributions from different pathways, the resistance components, and overall reaction order, are performed to provide more insights into cathode performance degradation due to grain coarsening phenomena.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Experimentally Validated Computational Modeling of Creep and Creep-Cracking for Nuclear Concrete Structures

In a Nuclear Power Plant, one of the most important components is the concrete nuclear reactor cavity, which serves both a structural and protective function as the biological radiation shield. Given that creep has been identified as a major knowledge gap in the assessment of nuclear structures (NUREG/CR-7153), this work helps to further the understanding of creep behavior of massive concrete containment structures for decades to enable safe and long-term operation of these facilities. This project has developed a robust, experimentally validated model to predict creep in nuclear concrete structures for up 60 years using short-term creep data thereby enabling a longer service life of critical facilities and early detection of structural failure. The work presented in this report is a pairing of computational and experimental methods. For the first time, the time temperature superposition (TTS) principle was successfully used to generate a uniaxial creep compliance master curve to predict mortar creep response for up to 22,500 days (nearly 60 years) at a reference temperature of 20°C. These data were used as input into finite element analysis (FEA) codes that use highly realistic random, 3D concrete microstructures from reconstructed coarse limestone aggregates. Finite element analysis performed provides the ability to quickly upscale mortar viscoelastic behavior to long-term concrete creep/relaxation data. A master creep compliance curve, constructed from the TTS principle, spanning 27 years, was used to validate two and a half decades of simulated concrete creep. Concurrently, three different simulated wall specimens were designed to mimic the behavior of post-tensioned concrete nuclear containment facility vessel walls over time as a result of concrete creep. The specimens were designed with different thicknesses, transverse and longitudinal reinforcement ratios, and level of post-tensioning stress. Each specimen contained various instrumentation to measure internal concrete temperature, concrete strain, and post-tensioning strain hourly for over 3 years. The concrete creep model developed in this project, based on the FEA concrete simulations, was applied to simulate the structural-scale experiments of prestressed concrete walls conducted in this project using the Grizzly code. These models can represent the effects of reinforcing and prestressing. Although there are some discrepancies with the experimental data, the model can predict the overall trends of the creep response in these experiments. One of these experimental models was also applied to an extended time to demonstrate how the findings from this study can be used to predict the behavior of actual structures of interest that have been in service for extended periods of time.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Creep life prediction based on stochastic model of microstructurally short crack growth

A nondimensional model of microstructurally short crack growth in creep is developed based on a detailed observation of the creep fracture process of 304 stainless steel. In order to deal with the scatter of small crack growth rate data caused by microstructural inhomogeneity, a random variable technique is used in the model. A cumulative probability of the crack length at an arbitary time, G(bar a, bar t), and that of the time when a crack reaches an arbitary length, F(bar t, bar a), are obtained numerically by means of a Monte Carlo method. G(bar a, bar t), and F(bar t, bar a) are the probabilities for a single crack. However, multiple cracks generally initiate on the surface of a smooth specimen from the early stage of creep life to the final stage. TAking into account the multiple crack initiations, the actual crack length distribution observed on the surface of a specimen is predicted by the combination of probabilities for a single crack. The prediction shows a fairly good agreement with the experimental result for creep of 304 stainless steel at 923 K. The probability of creep life is obtained from an assumption that creep fracture takes place when the longest crack reaches a critical length. The observed and predicted scatter of the life is fairly small for the specimens tested.

Kitamura, Takayuki↗

Creep life prediction based on stochastic model of microstructurally short crack growth

A nondimensional model of microstructurally short crack growth in creep is developed based on a detailed observation of the creep fracture process of 304 stainless steel. In order to deal with the scatter of small crack growth rate data caused by microstructural inhomogeneity, a random variable technique is used in the model. A cumulative probability of the crack length at an arbitrary time, G(bar a, bar t), and that of the time when a crack reaches an arbitrary length, F(bar t, bar a), are obtained numerically by means of a Monte Carlo method. G(bar a, bar t), and F(bar t, bar a) are the probabilities for a single crack. However, multiple cracks generally initiate on the surface of a smooth specimen from the early stage of creep life to the final stage. Taking into account the multiple crack initiations, the actual crack length distribution observed on the surface of a specimen is predicted by the combination of probabilities for a single crack. The prediction shows a fairly good agreement with the experimental result for creep of 304 stainless steel at 923 K. The probability of creep life is obtained from an assumption that creep fracture takes place when the longest crack reaches a critical length. The observed and predicted scatter of the life is fairly small for the specimens tested.

Kitamura, Takayuki↗

Microstructure and mechanical properties of extruded Mg-Gd-Y-Zn-Zr alloys filled with intragranular LPSO phases

Highlights: • Intragranular thin-platelet LPSO phases strongly restrict the DRX. • The low extrusion ratio fails to widely break the intragranular LPSO. • The large extrusion ratio results in the full DRX via the CDRX mechanism. • Finer DRX-ed grains and LPSO induce the higher yield strength and elongation. • The larger grain size causes an increase in the strain hardening rate. - Abstract: A comparison has been made on the dynamic recrystallization (DRX), texture, and mechanical properties of the Mg-5.5Gd-4.4Y-1.1Zn-0.5Zr (wt%) alloys extruded with different ratios (ER, 36 and 7.1). Intragranular long-period stacking ordered (LPSO) phases strongly restrict the DRX by restraining the lattice rotation of α-Mg grains and hindering the migration of the boundaries of DRX-ed grains. Extrusion with ER of 36 can widely break the intragranular LPSO phases and create a fully DRX-ed microstructure with a relatively random texture, while the lower ER of 7.1 fails to break the LPSO and leads to a bimodal microstructure with a strong basal fiber texture. Finer DRX-ed grains and smaller LPSO phases account for the superior tensile yield strength and elongation of the ER36 alloy. However, the ultimate tensile strength of the ER7.1 alloy catches up because its larger grain size causes an increase in the strain hardening rate.

36 MATERIALS SCIENCE↗

Stochastic Modeling in a Multimaterial Continuum Mixture Shock Physics Code

Stochastic modelling approaches are presented to capture random effects at multiple time and length scales. Random processes that occur at the microscale produce nondeterministic effects at the macroscale. Here we present three stochastic modeling approaches that describe random processes at microscopic length scales and map these processes to the macroscopic length scale. The first stochastic modeling approach is based upon a particle based numerical technique to solve a Stochastic Differential Equation (SDE) using an arbitrary diffusion process to capture random processes at the microstructural level. The second approach prescribes a Probability Density Function (PDF) for the drift and diffusion of the random variable derived using the forward and backward Kolmogorov equations. This method requires mean and drift evolution PDF transport equations. The third approach is the coupling of multiple random variables which are dependent on each other. The relationship of the PDFs and a coupling function, known as a copula, produces a Joint Probability Density Function (JPDF). These stochastic modeling approaches are implemented into a Multiple Component (MC) shock physics computational code and used to model statistical fracture and reactive flow applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Effect of microstructure and temperature on nuclear graphite oxidation using the 3D Random Pore Model

This work compared the 3D Random Pore Model (3D-RPM) with experimental and characterization data to systematically study the effect of nuclear graphite microstructure and air oxidation temperature. It is well known that oxidation-induced weight loss at elevated temperatures degrades graphite structure and properties; however, a fundamental understanding of the role of graphite microstructure is still unclear. In this work, three diverse grades of nuclear graphite—IG-110, NBG-18, and PCEA—were examined and tested at air oxidation temperatures of 600, 650, 700, and 750 °C following ASTM D7542. Here, the 3D-RPM reproduced the microstructure and temperature dependence of mass loss curves for these grades. For the first time, measurements and modeling were combined to show how bulk density and the amount and spatial distribution of open and closed porosity affects oxidation. IG-110 was less dense and had an open pore network that is finer and more uniformly spread, and showed fastest oxidation. PCEA porosity was less uniform and showed less oxidation, while NBG-18 was more dense, had the least fine and uniform porosity, and showed the slowest oxidation. In general, oxidation proceeds faster if open porosity is more uniformly distributed and can incrementally access closed pore surface area with more ease.

36 MATERIALS SCIENCE↗

Tailoring ductile-phase toughened tungsten hierarchical microstructures for plasma-facing materials

Biological materials, such as bones, nacre, etc., have been found to show attractive and unique combinations of stiffness, strength and fracture toughness. Research has been conducted in various engineering areas to mimic the naturally hierarchical microstructures or nanostructures of these materials to produce materials with optimum stiffness, high strength and fracture toughness for their intended structural applications. In the same objective, this work applies a multiscale microstructural approach recently developed to investigate the deformation and fracture behavior of ductile phase toughened tungsten (W) materials such as tungsten-nickel/iron (W-Ni/Fe) composites that possess lamellar-like and hierarchical “brick-and-mortar” (BAM) microstructures. First, the approach is used to simulate tensile loading of W-Ni/Fe specimens cut out from hot-rolled W-Ni/Fe plates which possess lamellar-like microstructures. The finite element model of the gage section of the specimen consists of a W-Ni/Fe dual-phase microstructural domain in which the constitutive behaviors of W and Ni/Fe phases are described by an elastic-plastic damage model. The predicted material stress-strain response and crack pattern development as a function of loading are then compared to the corresponding experimental results to determine the constitutive model parameters for W and Ni/Fe. Subsequently, the model parameters are used to analyze W-Ni/Fe BAM microstructures that are artificially created to investigate the effects of microstructural features and morphologies on the composite stress-strain response, damage, and fracture patterns. The modeling shows that regular BAM microstructures that experience bridging mechanism combined with crack penetration across W-phase regions exhibit significantly higher strengths than the rather random lamellar-like microstructures. More significantly, however adjusting the brick’s length-to-height ratio, the BAM microstructure can be designed to allow a more distributed damage zone which leads to increased strength, ductility and fracture energy.

36 MATERIALS SCIENCE↗

Do Epistemic Uncertainties Allow for Replacing Microstructural Experiments with Reconstruction Algorithms?

A novel problem in computational materials modeling is addressed: “Are the computational microstructure reconstruction techniques reliable enough to replace experiments?” Here, “reliable” computations are associated with producing “expected” reconstructions that are adequately close to the experimental data. The output of computational techniques can deviate from the experimental measurements because of the epistemic uncertainties in the algorithms. In this work, an analytical formulation for quantification of epistemic uncertainties in a microstructure reconstruction algorithm based on Markov random field is presented. The method is used to predict the large-scale spatial distribution of a microstructure given an experimental input measured over a small spatial domain. However, small variations are observed on the microstructural features of the synthesized samples due to the Markov random field algorithm. The proposed analytical technique aims to quantify these uncertainties and estimate their propagation to the macroscale material properties to provide a significant understanding on how reliable it is to replace the experiments with the Markov random field model to predict microstructural maps over large spatial domains.

97 MATHEMATICS AND COMPUTING↗

Evolution of microstructure and microtexture during hot deformation in an advanced P/M nickel base superalloy

Highlights: • Microstructural evolution of PM superalloy sensitive to temperature and strain rate. • Highest DRX with finer grained structure at higher temperatures and strain rates. • Dominance of DDRX showed by serrated grain boundaries and misorientation gradient. • Weak microtextural evolution inclined towards [110] fiber compression texture seen. In the present study, the effect of hot deformation parameters on the microstructural evolution is investigated for an experimental powder metallurgy nickel superalloy. The hot isostatically pressed (HIPed) alloy is isothermally hot compressed at constant true strain rate over wide temperatures (1000 °C, 1050 °C, 1100 °C, 1150 °C) and strain rates (0.001 s{sup −1}, 0.01 s{sup −1}, 0.1 s{sup −1}, 1 s{sup −1}) regimes. Electron Back-Scattered Diffraction (EBSD) characterization of the hot deformed samples is carried out to evaluate the microstructural evolution, grain boundary characteristics, and microtextural behaviour. The strong dependence of dynamic recrystallization characteristics on the hot deformation conditions is divulged through EBSD derived colour inverse pole figure maps endorsed by grain/twin boundary characteristics and misorientation gradient. Dynamic recrystallization (DRX) is maximized at higher deformation temperatures, whereas limited DRX is observed at lower deformation temperatures, especially at higher strain rates. The dominance of discontinuous dynamic recrystallization (DDRX) is manifested through bulged/serrated grain boundaries resulting in the formation of necklace microstructure corroborated by grain boundary cumulative misorientation gradient. Although random microtexture is revealed in both deformed and recrystallized microstructures, the tendency towards the formation of 110 fiber compression texture is apparently evident.

36 MATERIALS SCIENCE↗

Microstructure homogenization of concrete used in nuclear power plants

Almost all nuclear power plants in the United States are operating past their intended lifetimes or are requesting lifetime extensions. Therefore, understanding changes to the concrete containment structure over time is crucial to evaluate the structure’s continued viability. Concrete materials are heterogeneous particulate composites that exhibit viscoelastic material properties, which can lead to slow deformation over time, causing stress redistribution and the potential for creep cracking. A code to generate random, three dimensional (3D) concrete microstructures has been developed and paired with finite element analysis to predict the long-term viscoelastic properties of concrete. Data from these simulations are used to develop constitutive equations for the viscoelastic behavior of the homogenized concrete. The codes in this work are used to virtualize laboratory experiments, to obtain long-term creep data in a faster, cheaper manner. To validate this work, the simulated creep behavior of concrete is compared to 800 d of experimental data that has been extended to 27 y of data using the Time-Temperature superposition (TTS) principal. Excellent agreement between the simulation results and experimental data is seen.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Computational Characterization and Model Verification for 3D Microstructure Reconstruction of Additively-Manufactured Materials

The goal of this study is to characterize and validate the texture and grain topology of additively-manufactured anisotropic three-dimensional (3D) polycrystalline microstructures. The special focus is on developing methodologies to compare the grain shapes and orientations of two-dimensional (2D) and 3D microstructure representations using the same metric. To generate statistical data, synthetic microstructures are reconstructed from experimental data using Markov random field (MRF). The statistical similarity between the experimental and synthetic microstructures is verified by comparing their grain topologies. A universal measure to compare 2D and 3D grains is portrayed through the concept of image moments that are invariant to shape transformations. The graphical plots developed based on moment invariants to compare the 2D and 3D grains are used to verify the synthetic model

Materials Characterization↗