Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Material microstructure”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 163 records · Page 9

Mirostructure Characterization of Friction Consolidated Copper-Nickel using a Machine Learning Approach: Developing Process to Microstructure Associations

Friction consolidation (FC) is a solid phase processing approach where discrete material forms such as powders, chips, nuggets, etc. are densified via shear deformation. The precursors are placed in a billet container and brought in contact with a rotating tool that applying the desirable amount of normal force. Under the combined action of the rotation and normal pressure, the discrete precursor is consolidated through porosity reduction and shear deformation. FC is increasingly being studied as an attractive approach to manufacturing fully dense parts from powder forms owing to its ability to mix, alloy and consolidate difficult-to-process precursors in minimal number of process steps. Material consolidation and deformation in shear consolidation processes have been studied extensively previously for different material combinations previously. However, despite the extensive research in this area, understanding of the mechanistic processes in pore consolidation, deformation-induced mixing and material solubility during FC is still evolving. Material development using solid phase processing approaches such as FC is often performed based on research experience/education, which can be biased. Conventional analysis and simulation tools in this area tend to be successful only when material thermodynamic pathways and microstructural evolution sequences resulting from processing are clearly defined or known. They are not as effective for emerging advanced manufacturing technologies where material evolution pathways are not well established. The ability to predict optimal process parameters based on material chemistry and bulk properties is essential to accelerate materials design and processing, as are an understanding of the relevant structure-processing-property relationships. These structure-processing-property-performance relationships are at the core of materials science research. Microstructure characterization provides the link to these four core areas, often through visualizing material microstructure using imaging techniques. However, linking microstructure image data (i.e., micrographs) to variables of interest (e.g., processing parameters, material chemistry) in a reproducible, generalizable, and quantitative manner is a significant challenge. Typically, quantitatively linking image data to processing history relies on significant domain knowledge and manual or subject matter expert (SME)-heuristic based image analysis. Such an approach to image analysis has the potential to be biased, inefficient, and difficult to replicate.

36 MATERIALS SCIENCE↗

Grain size effects on slip band development

Crystallographic slip localizations, known as slip bands, concentrate stress in polycrystals, often leading to the nucleation of damage. Slip band development has been experimentally shown to be sensitive to grain size, tending to develop more frequently and with a greater intensity in large grains. In this work, we investigate the influence of grain size on the propensity for crystallographic slip band development. To this end, we employ the slip band-fast Fourier transform method (SB-FFT). SB-FFT is a 3D, full-field crystal plasticity model that permits the incremental development of discrete crystallographic slip bands according to microstructure and material properties. We present a model Inconel 718 tricrystal to isolate the effect of grain size. Our findings show that slip bands in large grains develop at lower applied strain levels and at a faster rate than slip bands in small grains. The grain size effect is due to a backstress produced by the interaction of the slip band and its neighboring grain. The backstress is most intense at small grain sizes, impeding slip activity within a developing slip band and immediately surrounding the slip band.

36 MATERIALS SCIENCE↗

A constitutive model for glass–ceramic materials

Glass–ceramics have received recent attention for use in glass–ceramic to metal hermetic seals. Due to their heterogeneous microstructure, these materials exhibit a number of advantageous responses over conventional glass based seals. Key amongst them is the possibility of a controllable thermal strain response and apparent coefficient of thermal expansion which may be used to minimize thermally induced residual stresses for aforementioned seals. Furthermore, these behaviors result from an inorganic glass matrix and variety of crystalline ceramic phases including silica polymorph(s) that may undergo reversible solid-to-solid transformations with associated inelastic strain. Correspondingly, these materials exhibit complex thermomechanical responses associated with multiple inelastic mechanisms (viscoelasticity and phase transformation). While modeling these behaviors is essential for developing and analyzing the corresponding applications, no such model exists. Therefore, in this work a three-dimensional continuum constitutive model for glass–ceramic materials combining these various inelastic mechanisms is developed via an internal state variable approach. A corresponding fully implicit three dimensional numerical formulation is also proposed and implemented. The model is used to simulate existing experiments and validate the proposed formalism. As an example, the simple seal problem of a glass–ceramic seal inside a concentric metal shell is explored. Finally, the impact of the cooling rates, viscoelastic shift factors, and inelastic strain on final residual stress state are all investigated and the differing contributions highlighted.

36 MATERIALS SCIENCE↗

PyCMG-based Simulation of Volumetric Concrete Microstructure

Concrete is a complex, heterogeneous material with a microstructure composed of aggregates, cement paste, and pores spanning multiple length scales. Understanding this microstructure is critical for advancing the performance, durability, and modeling of concrete-based systems. While experimental imaging such as X-ray computed tomography (XCT) provides valuable insights, generating large datasets with detailed ground truth annotations is both costly and labor-intensive due to challenges in segmenting similar phases, such as aggregates and cement paste, that often share similar attenuation properties. To address this, we developed a pipeline to simulate realistic 3D concrete microstructures using the open-source Python package PyCMG. This simulation effort focuses on generating high-fidelity, annotated microstructures that can serve as training or benchmarking datasets for image analysis, segmentation algorithms, and machine learning models, particularly in scenarios where experimental data is scarce.

Ziabari, Amir [Oak Ridge National Laboratory; ORNL↗

Structure–Property Linkage in Alloys Using Graph Neural Network and Explainable Artificial Intelligence

Deep learning tools have recently shown significant potential for accelerating the prediction of microstructure–property linkage in materials. While deep neural networks like convolution neural networks (CNNs) can extract physics information from 3D microstructure images, they often require a large network architecture and substantial training time. In this research, we trained a graph neural network (GNN) using phase field generated microstructures of Ni-Al alloys to predict the evolution of mechanical properties. We found that a single GNN is capable of accurately predicting the strengthening of Ni-Al alloys with microstructures of varying sizes and dimensions, which cannot otherwise be done with a CNN. Additionally, GNN requires significantly less GPU utilization than CNN and offers more interpretable explanation of predictions using saliency analysis as features are manually defined in the graph. We also utilize explainable artificial intelligence tool Bayesian Inference to determine the coefficients in the power law equation that governs coarsening of precipitates. Overall, our work demonstrates the ability of the GNN to accurately and efficiently extract relevant information from material microstructures without having restrictions on microstructure size or dimension and offers an interpretable explanation.

Chemistry↗

Considering computational speed vs. accuracy: Choosing appropriate mesoscale RVE boundary conditions

Modeling a material’s microstructure using continuum theories allows for inspection of the relationship between coarse scale and fine scale behaviors. Computational limits generally require selection of a sub-volume from a bulk sample in order to directly model the microstructure. Boundary conditions are applied to the sub-volume to mimic the excluded bulk material. Appropriate selection of boundary conditions helps effectively determine the appropriate spatial scale required of the sub-volume. Applicable boundary conditions include direct displacement, periodic, and uniform traction. While direct displacement and periodic boundary conditions are commonly used, uniform traction boundary conditions have seen limited use due to rigid body stability issues in simulations of compression or shear deformation. A new application of uniform traction boundary conditions was developed through linear constraint equations, similar to approaches employed by direct displacement and periodic boundary conditions, to quench rigid body motions with minimal interference of the relative deformation of the model. These boundary conditions were tested by compressing several synthetically generated periodic microstructures using the finite element method. Evaluating the effective stiffness along the compression axis, the direct displacement boundary condition produced the stiffest response, whereas the uniform traction boundary condition produced the most compliant. Periodic boundary conditions produced the same response for all volumes analyzed and both the direct displacement and uniform traction boundary conditions trended toward the periodic response as the domain volume increased. Computational performance was also evaluated for each boundary condition using implicit and explicit solvers. Direct displacement boundary conditions presented the lowest computational cost of all of the boundary conditions followed by periodic then uniform traction. The computational expense of periodic and uniform traction boundary conditions limited the viable spatial scale and mesh resolutions able to be simulated. Selection of appropriate boundary conditions for specific uses need to be a balance between allowable computational expense and accuracy of the method. Techniques for evaluating which boundary conditions to use are discussed.

42 ENGINEERING↗

Complete Optimization of LPBF Ni-Based Alloys Down-Selected from FY23 Candidate Materials Including, Thermodynamic Modeling, Sample Fabrication and Microstructure Characterization

The goal of the Advanced Materials and Manufacturing Technologies (AMMT) program is to accelerate the incorporation of new materials and manufacturing technologies into advanced nuclear-related systems. Although 316H stainless steel fabricated by laser powder bed fusion (LPBF) has already been identified as an alloy that could have a significant effect on various reactor technologies, many other materials and manufacturing techniques are being evaluated. Nickel-based alloys typically offer higher-temperature capabilities compared with advanced stainless steels, and previous reports looked at three Ni-based alloy categories: low-Co alloys with a potential use close to the reactor core; high-temperature, high-strength alloys; and molten salt–compatible alloys. In the first category, alloy 718 was studied in 2023, and creep testing at 600°C and 650°C revealed that the alloy exhibited great creep strength after the appropriate annealing but had low ductility. Advanced characterization was recently conducted to highlight the presence of strengthening γ' and γ" precipitates after creep testing and to show that brittle phases at grain boundaries might explain the low ductility of LPBF 718 compared with wrought 718. For the high-temperature, high-strength alloys, previously purchased powders of alloys 617, 230, and 625 were used to assess the printability of these three solution-strengthened alloys. Hot cracking could not be suppressed for alloy 617 and 230, and it was shown that these cracks, which were elongated along the build direction (BD), had a drastic effect on the ductility of alloy 230 at room temperature when specimens were machined perpendicular to the BD. On the contrary, LPBF printing of crack-free alloy 625 was achieved using similar printing parameters, and the alloy looked like a promising candidate for various reactor technologies. The fabrication of alloy 282 by LPBF, a γ'-strengthened alloy with great creep strength up to 800°C, was performed in 2023, and x-ray computed tomography (XCT) scans of the alloy before and after creep testing at 750°C were carried out to assess the effect of flaws on the alloy’s creep behavior. Correlation between the flaws’ volume fraction, creep ductility, and creep lifetime could be established, and future work on LPBF 625 will take full advantage of in situ printing data and ex situ XCT scans to accelerate the alloy qualification. Finally, single track experiments were performed on the two alloys previously identified as good molten salt–resistant, Ni-based candidates: Hastelloy N and 244. Various laser parameters were considered, and cracking was not observed for either of the two alloys. Wrought 244 offers better creep strength and molten salt compatibility than alloy 625, and future work will aim to establish the alloy LPBF processing window.

36 MATERIALS SCIENCE↗

Phase Stability of Yttrium Titanium Oxide

This proposed study aims at elevating Idaho National Laboratory (INL)’s portfolio in nuclear material research on two major fronts: 1) expanding INL’s material characterization capabilities to provide holistic microstructural and microchemical characterization ranging from atomic scale to millimeter scale, and 2) filling the knowledge gap on the effect of microstructural evolution on material phase stability at extreme conditions resembling those inside nuclear reactors, using Yttrium-Titanium-Oxide (YTO) as a model material. Previous research indicated the kinetics of phase transition of YTO materials varies between bulk samples and powder samples, suggesting that microstructural characteristics such as defect, micro-strain, and crystallite size could play a significant role in phase transition. The effect of crystallite size on the thermodynamics of phase transition has been well documented for other ceramic materials at nanometer crystallite size, with potential impacts from surface and strain energy and defects. In this proposed study, we will perform microstructural (micro-strain, crystallite size, defects, phase) and microchemical (elemental mapping) analyses through in-situ high temperature measurements using X-ray diffraction (XRD; at millimeter scale for powder and bulk samples) and transmission electron microscopy (TEM, at nanometer scale and atomic scale for powder and thin foil samples), to provide a comprehensive view of the effect of microstructural and microchemical evolution on phase transition and phase stability of YTO materials. These findings will also establish a roadmap and provide new insights on the phase stability of other materials that are critical to nuclear energy and other renewable energy infrastructure. Besides advancing our understanding of this fundamental material science question, this project will also enable the development of state-of-the-art material characterization capabilities at INL/MFC for microstructural and microchemical analysis at high temperature conditions. The new collaboration between the High-Resolution Materials Characterization group at INL and the Electron Microscopy group at the University of Florida (UF) in this project will open the possibilities for more fruitful and synergetic cutting-edge nuclear material research in the future.

36 MATERIALS SCIENCE↗

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.

36 - MATERIALS SCIENCE↗

Unveiling the interaction of nanopatterned void superlattices with irradiation cascades

Nanopatterned microstructures in materials can have a profound impact on materials’ physical and chemical properties. While voids are typically considered as detrimental defects in irradiated materials, the patterning of nanoscale voids causes the formation of void superlattices and provides a highly efficient mechanism for gas storage. Despite the important applications of nanopatterned defect superlattices, how they degrade under irradiation remains unclear. Here we provide direct observation of the evolution of void superlattices under irradiation and elucidate the interaction of void superlattices with irradiation cascades. We reveal that the instability of void superlattices under irradiation is caused by heterogenous void shrinkage and demonstrate the imperative role of mixed 1D/3D diffusion of self-interstitial atoms and injected inert gas atoms on void shrinkage and void superlattice instability. Understanding the degradation mechanisms of nanopatterned microstructures is essential to designing damage-tolerant materials and broadening their applications in extreme environments.

36 MATERIALS SCIENCE↗

Self-Organization and Nitrogen Incorporation in Diamond-Like Carbon Microstructures Synthesized by Nonthermal Plasma

Nonthermal plasma activation of light alkanes is an encouraging decarbonization strategy to produce chemicals or fuels from abundant and/or flared carbon sources. However, prolific carbon growth on both the catalyst and electrode has limited its practicality, requiring additional knowledge of the carbon structure and growth mechanism before breakthroughs are realized. Furthermore, visual evidence is provided for nonuniform diamond-like carbon (DLC) microstructures that materialize in a coaxial dielectric barrier discharge (DBD) reactor flowing ethane and He at 278 K. Through a connection to known behaviors of DBD microdischarge patterns, the microstructure spacing was controlled by altering the applied voltage (ΔV) of the plasma or the burning voltage (U b ). Additionally, carbon valorization through nitrogen incorporation from N 2 was explored as an orthogonal solution to carbon mitigation, with N/C values >0.25 achieved and both sp 2 and sp 3 C–N bonding observed in the microstructures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Inferring topological transitions in pattern-forming processes with self-supervised learning

Abstract The identification of transitions in pattern-forming processes are critical to understand and fabricate microstructurally precise materials in many application domains. While supervised methods can be useful to identify transition regimes, they need labels, which require prior knowledge of order parameters or relevant microstructures describing these transitions. Instead, we develop a self-supervised, neural-network-based approach that does not require predefined labels about microstructure classes to predict process parameters from observed microstructures. We show that assessing the difficulty of solving this inverse problem can be used to uncover microstructural transitions. We demonstrate our approach by automatically discovering microstructural transitions in two distinct pattern-forming processes: the spinodal decomposition of a two-phase mixture and the formation of binary-alloy microstructures during physical vapor deposition of thin films. This approach opens a path forward for discovering unseen or hard-to-discern transitions and ultimately controlling complex pattern-forming processes.

Abram, Marcin↗

Impact of Irradiation on Microstructure and Mechanical Properties of Materials Produced by Advanced Manufacturing

Advanced non-light water reactor designs, known as Generation IV (Gen IV) reactors, typically operate at higher temperatures and under more extreme radiation conditions than conventional light water reactors. A critical aspect of the successful deployment and advancement of Gen IV reactor designs is the selection of appropriate structural materials for specific applications, which necessitates the timely development of new materials and manufacturing processes. Advanced manufacturing (AM) offers numerous opportunities for innovative designs, enabling the production of high-performance components with potentially shorter development cycles compared to traditional manufacturing methods. However, a significant challenge in deploying AM technologies in the nuclear energy sector is the current lack of data on the irradiation performance of AM-produced components. This presentation will discuss neutron and ion irradiation results of AM materials, including stainless steel 316L, Grade 91, SA508, Inconel 718, and Inconel 625 materials. The materials were manufactured by AM, such as Powder Metallurgy Hot Isostatic Pressing (PM HIP), Laser Powder Bed Fusion (LPBF) and Directed Energy Deposition (DED). The effects of neutron irradiation on microstructure (e.g., dislocations, loops, and nanoclusters), tensile properties (e.g., strength and ductility), and ion irradiation on Irradiation-Assisted Stress Corrosion Cracking (IASCC) will be explored. Results are collected from several projects supported by the Nuclear Science User Facilities (NSUF) program.

36 - MATERIALS SCIENCE↗

A First Principles Approach to Spectral Phonon Transport in Heterostructures

Understanding thermal transport across interfaces which give rise to a thermal resistance (also known as Kapitza resistance) is a critical issue affecting the development of nanotechnologies. Much modern and emergent nanotechnology consist of adjacent materials, and phonon mediated heat transfer governs thermal behavior across internal interfaces in these devices. The physics of thermal transport in solids are governed both by phenomena occurring at the atomic scale and interactions with the material's microstructure. The forecasting of fundamental quantities such as temperature, heat flux and thermal conductivity typically employs the semi-classical Boltzmann transport equation to predict the macroscopic behavior of materials in terms of the microscopic dynamics of its heat carriers. Kapitza resistance was first discovered in liquid helium experiments and has led to a fundamental research thrust in micro and nano-scale heat transport, the behavior of thermal carriers across internal interfaces. Thermal interfacial resistance (TIR) is a widely studied phenomenon, first engaged by Swartz and Pohl through their development of the acoustic and diffuse mismatch methods, then continued through myriad efforts with varying methods and approaches in an attempt to resolve carrier behavior at thermal interfaces. Many of the fundamental approaches to TIR have been at the nanoscale, and research is conducted with molecular dynamics (MD) and density functional theory (DFT) methods. The limitations of these methods is system size; atomistic methods tend to be limited to system sizes of 100,000 atoms or less. Larger length-scale methods have also been pursued, based on the principles of acoustic or diffuse mismatch, but not all include simulation of TIR using a full phonon band spectrum, or temperature dependent methods. Our approach to enabling phonon transport in layered materials draws upon our previous work of demonstrating spectrally coupled phonon transport in homogeneous and heterogeneous materials. We use a semi-analytical approach in which the Bose-Einstein (B-E) statistics set the strength of the phonon radiance in a frequency group, but the B-E statistics are informed with information from the transport system. The B-E statistics in a single frequency group feels the influence of all the groups through the spatial temperature. We also include a new field term which is an indicator of the amount of non-equilibrium behavior of the phonon spectrum---this is added to the phonon source term in all groups to ensure closure and conservation of energy, as the phonon groups in the transport system and the analytical systems are coupled. This work builds upon our previous approach by adding a phonon coupling term at an internal interface, using the principles of the DMM through transmission and reflection coefficients. In this work, the coefficients are determined through computing a common temperature at the interface, influenced by the phonon band structure of both materials, in effect, providing mixing between the two material systems and using the common temperature to set the strength of the phonon radiance at the boundaries on either side of the interface. Our approach uses material properties computed along various crystallographic orientations, and while some isotropy is built into the interface condition, the material properties weight the phonon distributions in the proper crystalline direction. Greater resolution of phonon behavior in proximity to an interface, and more accurate predictions of TIR are obtained. While it is true the assumption of diffuse mismatch can yield inconsistent results compared to experiment especially at low temperatures, this work focuses on room temperature and beyond effects, for future applications in nuclear fuel, or thermoelectric devices; a modified mismatch approach may be feasible if applied properly. Additionally, our methods focus on bridging mesoscale to engineering scale

36 MATERIALS SCIENCE↗

An asynchronous parallel high-throughput model calibration framework for crystal plasticity finite element constitutive models

Crystal plasticity finite element model (CPFEM) is a powerful numerical simulation in the integrated computational materials engineering toolboxes that relates microstructures to homogenized materials properties and establishes the structure–property linkages in computational materials science. However, to establish the predictive capability, one needs to calibrate the underlying constitutive model, verify the solution and validate the model prediction against experimental data. Bayesian optimization (BO) has stood out as a gradient-free efficient global optimization algorithm that is capable of calibrating constitutive models for CPFEM. Here in this paper, we apply a recently developed asynchronous parallel constrained BO algorithm to calibrate phenomenological constitutive models for stainless steel 304 L, Tantalum, and Cantor high-entropy alloy.

304L stainless steel↗

Microstructure, Thermal, and Mechanical Properties Relationships in U and UZr Alloys (Final Report)

Uranium-zirconium (U-Zr) alloys are candidate fuel systems for transmutation based reactors that can be used to burn long-lived minor actinides and fission products in fast spectrum reactors. Metallic fuels have also been gaining more recent attention for applications as accident tolerant fuels, as well as for use in small modular reactors. This research focused on a “science-based” approach to capture the connections between U and U-Zr alloys’ three-dimensional (3-D) microstructure, thermal properties, and mechanical properties through closely coordinated experiments and modeling efforts from the unirradiated to the irradiated fuels. Advanced characterization and modeling techniques were used to understand irradiation-induced microstructural evolution and its direct impact on the thermal and mechanical properties of U and U-Zr fuel. Closely coordinated experiments and modeling were performed to provide crucial data that does not currently exist. Overall, this research spanned multiple length and time scales within the models and experiments. The scope of the research encompassed the understanding of the irradiation effects in U and various U-Zr alloys with particular attention paid to three task areas: (1) microstructural evolution, (2) in-situ/ex-situ thermal and mechanical properties, and (3) multiscale modeling connections to microstructure, thermal, and mechanical properties. This research resulted in (1) the 3-D characterization of neutron irradiated U-Zr fuel in multiple phase regions to better understand fission gas swelling and constituent redistribution, (2) development of a microstructural model linking thermal and mechanical properties via in situ Raman and nanoindentation, (3) and mesoscale phase field modeling was coupled with the AEH method in the MOOSE framework was used to calculate the effective thermal conductivities of U-Zr fuels consisting of α-U and δ-UZr 2 heterogeneous microstructures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗