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DOE OSTI2018

The roles of interfaces and other microstructural features in Cu/Nb nanolayers as revealed by in situ beam bending experiments inside an scanning electron microscope (SEM)

Interfaces and their interactions with other microstructural features, such as grain boundaries or twin structures, have been widely viewed as parameters for designing metallic nanolayers. These interfaces could play a role in hindering cracks from propagating across the nanolayers while in operation. To date, many studies have focused on the roles of interfaces in affecting the plasticity mechanisms and thus the deformability of nanolayers. However, no studies have investigated on the subsequent mechanisms of fracture leading to the final failure. In this study, in situ microfracture bending tests inside a scanning electron microscope (SEM) were performed on the notched clamped beams of Cu/Nb nanolayers with a similar layer thickness using two different fabrication processes: physical vapor deposition (PVD) and accumulative roll bonding (ARB). Due to the columnar grains of the Cu/Nb PVD beams, a sudden catastrophic linear elastic, brittle fracture phenomenon was observed; in the Cu/Nb ARB beams, fracture events of notch widening phase and crack initiation and fracture along the shear instability were observed. Detailed examinations showed the presence of competing mechanisms between the multilayered interface, columnar grain boundary, and experimental factors of beam geometry and the position of the tip. With this newfound knowledge, new types of metallic nanolayers can be designed with enhanced strength and fracture resistant properties.

36 MATERIALS SCIENCE↗

DOE OSTI2015

A dedicated compression device for high resolution X-ray tomography of compressed gas diffusion layers

We present an experimental approach to study the three-dimensional microstructure of gas diffusion layer (GDL) materials under realistic compression conditions. A dedicated compression device was designed that allows for synchrotron-tomographic investigation of circular samples under well-defined compression conditions. The tomographic data provide the experimental basis for stochastic modeling of nonwoven GDL materials. A plain compression tool is used to study the fiber courses in the material at different compression stages. Transport relevant geometrical parameters, such as porosity, pore size, and tortuosity distributions, are exemplarily evaluated for a GDL sample in the uncompressed state and for a compression of 30 vol.%. To mimic the geometry of the flow-field, we employed a compression punch with an integrated channel-rib-profile. It turned out that the GDL material is homogeneously compressed under the ribs, however, much less compressed underneath the channel. GDL fibers extend far into the channel volume where they might interfere with the convective gas transport and the removal of liquid water from the cell.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Neural Phase Simulation

The Neural Phase Simulation (NPS) is a package of codes for simulating microstructure evolution and accelerated molecular dynamics with deep neural-networks based surrogate models. NPS is designed to offer quantitatively accurate and computationally efficient simulation capabilities by leveraging modern machine-learning techniques. The primary intended use cases of NPS are training neural network surrogate models, though performing simulations on a single node is also supported. The NPS surrogate models can be trained from ground truth simulation methods, which are supposed to be accurate but expensive, such as molecular dynamics, phase field methods, kinetic Monte Carlo and discrete dislocation dynamics.

Zhou, Fei↗

DOE OSTI2022

Optimization of WAAM Process to Produce AUSC Components with Increased Service Life

Additive manufacturing has the potential to revolutionize industrial hardware and unlock efficiency gains through the fabrication of geometries and architectures not possible by conventional processing. Wire Arc Additive manufacturing (WAAM) process is a class of directed energy deposition process enabling higher build rate and allowing custom wire feedstock allowing spatial variation of microstructure. The larger spot size and lower speed creates a larger melt pool, reducing residual stress and often time creating directional/columnar microstructure for Ni-superalloy. The use of flexible platform provides freedom in deposition strategy, which can accommodate complex substrates, including feature addition onto existing structures, non-flat layers, and repair methods. However, the certification of the final component needs to match the strength requirement. Hence, the quality of the component produced is stringently monitored to avoid buildup of residual stress, cracks, porosity and to reduce detrimental segregated phases commonly observed during alloy solidification. Simulation plays a huge role in predicting the melt pool dimension and can be used to optimize the process parameter. Similar development is also required to perform physics-based modeling of microstructural development in WAAM that can predict the microstructural features during solidification and can be used to optimize the process more effectively. To move toward this goal, Raytheon Technologies Research Center together with Siemens worked to create a set of computational tools to control the process parameters, enable on-line measurements and acquisition with feedback to the optimized process parameters, and eventually track material evolution through each step of the additive process. Computational fluid dynamics is used for accurate prediction and calibration of the thermal field during WAAM process. and phase field models for microstructure evolution as a function of processing parameters to establish a connection between additive parameters and the final microstructure. Here we report cellular automata (CA) model development to predict the dendritic microstructure evolution with surface and bulk nuclei for single track and multiple layers. The CA model was developed to account for secondary element addition and predict segregation, local melting, and latent heat release as well as prediction of Euler angles from orientation information and validated against experiments. This framework was utilized to tailor spatially-varying composition in a part by appropriately controlling the microstructure evolution during the additive process. Functionally graded Haynes 282 alloy with high Cr content at the surface was tested for oxidation and mechanical properties. An advanced physics-based reaction-diffusion model predicting the simultaneous creation of chromium oxide and alumina is developed and validated to extend life expectancy of the WAAM manufactured high temperature part. A machine-learning data-driven framework establishing the process-structure relationship from a dataset of real microstructure images and corresponding process history data has been developed and implemented in the NX Siemens design system. The digital twin configuration along with the tool path generation enabled prediction of WAAM component buildup time and the techno-economic analysis provided a favorable option for all 4 cases with 15-40% cost reduction.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS1975

Fatigue crack propagation behavior of the Ni-Ni3Cb eutectic composite

The experimental procedures used in the investigation are considered, taking into account solidification and heat treatment, fatigue testing, questions of test specimen and loading fixture design verification, metallographic techniques, and electron microscopy techniques. Attention is given to the characteristics of the microstructure, aspects of fatigue crack propagation (FCP) in the Ni-Ni3Nb composite, the effect of test variables on FCP, the effect of metallurgical variables on FCP, and fatigue fracture mechanisms. Fractographic and metallographic observations are discussed.

Mills, W. J.↗

NASA NTRS1989

Designing ceramic components with the CARES computer program

NASA-Lewis has developed a public-domain computer program, designated 'Ceramic Analysis and Reliability Evaluation of Structures' (CARES) for calculating the fast-fracture reliability of macroscopically isotropic ceramic components subjected to the complex thermomechanical loadings typical of heat engines. The design methodology employed by CARES encompasses linear elastic fracture mechanics theory, extreme value statistics, and material microstructures; component integrity is conceived as a function of the entire field solution of the stresses, rather than being based solely on the most highly stressed point.

Nemeth, Noel N.↗

NASA NTRS2003

Evolution of Local Microstructures: Spatial and Temporal Correlation in Clusters Undergoing 2-Dimensional Diffusion

Diffusion-limited, capillarity-driven, coarsening of precipitates is an important and intensively studied phenomenon. Coarsening can occur among several microstructural constituents ranging from the primary phases to widely dispersed precipitates. Moreover, coarsening of three-dimensional (3-D) phase domains, occurring via mass transport through a two-dimensional (2-D) diffusion field (called mixed-dimensional phase coarsening) is a cooperative phenomenon that is of practical importance, especially in thin film technologies and catalysis. A primary objective of our current work is to focus on the details of evolving microstructures through a study of 'island' formation in heteroepitaxial film/substrate systems. Whereas this work has been designed for space-based coarsening studies, which require long-duration quality microgravity to observe 3-D Ostwald ripening, a significant amount of work has been performed during ground-based studies to observe diffusional coarsening in a liquid-liquid two-phase system. We have performed the experiment at an isopycnic point to maximize exclusion of gravity-based system disturbance. This has allowed observations of 3-D droplets, immobilized by container wall contact, undergoing coarsening by 2-D diffusion for the required long times (approximately 4 months) using a holographic imaging technique. Although such systems may not be as reliant on long-duration microgravity processing as 3-D systems are, they are of direct relevance to so-called mixed-dimensional coarsening and to the study of heterostructures grown by thin-film technique

Curreri, Peter A.↗

NASA NTRS2004

Joining and Assembly of Silicon Carbide-based Advanced Ceramics and Composites for High Temperature Applications

Silicon carbide based advanced ceramics and fiber reinforced composites are under active consideration for use in wide variety of high temperature applications within the aeronautics, space transportation, energy, and nuclear industries. The engineering designs of ceramic and composite component require fabrication and manufacturing of large and complex shaped parts of various thicknesses. In many instances, it is more economical to build up complex shapes by joining simple geometrical shapes. In addition these components have to be joined or assembled with metallic sub-components. Thus, joining and attachment have been recognized as enabling technologies for successful utilization of ceramic components in various demanding applications. In this presentation, various challenges and opportunities in design, fabrication, and testing o high temperature joints in ceramic matrix composites will be presented. Silicon carbide based advanced ceramics (CVD and hot pressed), and C/SiC and SiC/SiC composites, in different shapes and sizes, have been joined using an affordable, robust ceramic joining technology (ARCJoinT). Microstructure and high temperature mechanical properties of joints in silicon carbide ceramics and CVI and melt infiltrated SiC matrix composites will,be reported. Various joint design philosophies and design issues in joining of ceramics and composites well be discussed.

Singh, M.↗

DOE OSTI2022

In situ study on heavy ion irradiation induced microstructure evolution in single crystal Cu with nanovoids at elevated temperature

Understanding the response of nanovoids to irradiation damage advances our capability to design radiation tolerant materials. Recent in situ studies reveal the shrinkage of hexagon-shaped nanovoids in (110) textured Cu. However, the evolution of voids with irregular geometries under irradiation is less well understood. Here, in situ Kr ion irradiation was performed at 100 °C on single-crystal Cu (112) that possesses nanovoids with high aspect ratio. In situ studies show these elongated voids fragment into smaller voids and shrink gradually with increasing dose. Phase field simulations confirm that fragmentation of the void is governed by the competing kinetics between atoms diffusing toward and away from the elongated nanovoid. In conclusion, cost irradiation analysis reveals the formation of high-density defect clusters.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2026

Symposium MT02: Statistical Mechanics-Based Computational Tools for the Study of Phase Transformation in Complex Materials (Final Report)

Symposium MT02 brought together a diverse and interdisciplinary community of scientists specializing in Statistical Mechanics-based computational modeling to investigate phase transformations in materials exhibiting complex disordered structures. As the demand for materials with extreme performance metrics grows—from aerospace components to next-generation optical fibers—the ability to predict microstructural evolution under non-equilibrium conditions has become paramount. The primary goal of this symposium was to identify, evaluate, and discuss advanced computational tools capable of designing precise manufacturing conditions to tailor material properties efficiently. By fostering a dialogue between computational theorists and experimentalists, the symposium sought to establish new protocols for predicting how processing history—such as cooling rates or strain paths—dictates the final microstructure.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Synthesis, microstructure and micro-mechanical characterization of metal (Nb, Ti) – MAX phase (Ti 2 AlC) nanolaminates

We utilize elevated temperature physical vapor deposition (PVD) techniques to design metal/MAX multilayered nanocomposite thin films with alternating nanoscale metallic (Nb, Ti) and MAX phase (Ti 2 AlC) layer thicknesses. These metal/MAX nanolaminate architectures attempt to exploit a unique hierarchical topology – as interfaces between the layers are expected to be in direct competition with the internal interfaces within the MAX layers, to drive their tunable macroscopic mechanical behavior. Two metal/MAX nanolaminates – Nb/Ti 2 AlC and Ti/Ti 2 AlC – were deposited. The Nb/Ti 2 AlC metal/MAX system showed highly diffused layer interfaces with distinct Ti – rich and Nb–Al – rich layers, with the presence of MAX phase alongside TiC and other Ti–Al and Nb–Al intermetallic phases. The Nb/Ti 2 AlC system possessed a layered architecture, though the MAX phases were not found to be continuously present in each alternating layer. The second Ti/Ti 2 AlC system showed a non-lamellar nanocomposite microstructure and the formation of mixed Ti n+1 AlC n phases (a mix of n = 1, 2), and no indication of layering. Diffusion occurring between the metal/MAX layers in both cases, likely due to the elevated temperatures during the deposition process, is speculated as the likely cause of these resultant microstructures. The mechanical properties of both systems were evaluated using micromechanical (nanoindentation and micro-pillar compression) techniques, which demonstrated high strengths for both systems (Nb system: yield and instability strengths of 4.88 ± 0.1 GPa and 5.57 ± 0.03 GPa, Ti system: yield and instability strength of 5.61 ± 0.28 GPa and 6.21 ± 0.25 GPa). In conclusion, this work highlights the promising mechanical properties of metal/MAX multilayered depositions and summarizes the challenges in PVD synthesis of metal/MAX multilayered nanolaminates.

MAX phase↗

DOE OSTI2024

A mechanistic interpretation of Nelson curves for PVP failures under high temperature hydrogen attack

As an empirically established design criterion, Nelson curves that relate the service temperature and the allowable hydrogen partial pressure have been developed and utilized for more than sixty years in pressure vessels and piping (PVP) safety design. Despite a relatively clear thermodynamic understanding of the high-temperature-hydrogen-attack (HTHA) problem, the detailed fracture process on the microstructural length scales, however, remains elusive, and a quantitative assessment of the PVP lifetime under HTHA from the available creep fracture dataset is still not possible. This work develops a microstructure-informed and micromechanics-based model by incorporating a synergy between hydrogen transport and intergranular-cavity-based fracture process. Based on the available creep lifetime data of C-0.5Mo steels, we are able to calibrate material constitutive parameters, and then conduct nonlinear finite element simulations that reveal a real-time stress-induced hydrogen diffusional transport along grain boundaries, coupled with a microstructure-explicit failure process, from which Nelson curves can be computed. Such failure analyses allow us to delineate two distinct regimes on the Nelson curves, i.e., dislocation-creep-controlled or grain boundary diffusion-assisted cavity growth. More importantly, we found that a small change of the pipe thickness and applied stresses can significantly shift these lifetime curves. However, these two parameters are usually not provided in Nelson curves, thus limiting their usage in material selection and safety design. In conclusion, this discrepancy can clearly be mitigated by extensive parametric studies from our micromechanical modeling/simulation framework.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Enhanced CO 2 Methanation Activity of Sm 0.25 Ce 0.75 O 2-δ –Ni by Modulating the Chelating Agents-to-Metal Cation Ratio and Tuning Metal–Support Interactions

Highly active and selective CO 2 methanation catalysts are critical to CO 2 upgrading, synthetic natural gas production, and CO 2 emission reduction. Wet impregnation is widely used to synthesize oxide-supported metallic nanoparticles as the catalyst for CO 2 methanation. However, as the reagents cannot be homogeneously mixed at an atomic level, it is challenging to modulate the microstructure, crystal structure, chemical composition, and electronic structure of catalysts via wet impregnation. In this work, a scalable and straightforward catalyst fabrication approach has been designed and validated to produce Sm 0.25 Ce 0.75 O 2-δ -supported Ni (SDC–Ni) as the CO 2 methanation catalyst. By varying the chelating agents-to-total metal cations ratio (C/I ratio) during the catalyst synthesis, we can readily and simultaneously modulate the microstructure, metallic surface area, crystal structure, chemical composition, and electronic structure of SDC–Ni, consequently fine-tuning the oxide–support interactions and CO 2 methanation activity. The optimal C/I ratio (0.1) leads to an SDC–Ni catalyst that facilitates C–O bond cleavage and significantly improves CO 2 conversion at 250 °C. A CO 2 -to-CH 4 yield of >73% has been achieved at 250 °C. Furthermore, a stable operation of >1500 hours has been demonstrated, and no degradation is observed. Extensive characterizations were performed to fundamentally understand how to tune and enhance CO 2 methanation activity of SDC–Ni by modulating the C/I ratio. The correlation of physical, chemical, and catalytic properties of SDC–Ni with the C/I ratio is established and thoroughly elaborated in this work. This study could be applied to tune the oxide–support interactions of various catalysts for enhancing the catalytic activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Modeling defect cluster evolution in irradiated structural materials: Focus on comparing to high-resolution experimental characterization studies

Exposure of metallic structural materials to irradiation environments results in significant microstructural evolution, property changes, and performance degradation, which limits the extended operation of current generation light water reactors and restricts the design of advanced fission and fusion reactors. Further, it is well recognized that these irradiation effects are a classic example of inherently multiscale phenomena and that the mix of radiation-induced features formed and the corresponding property degradation depend on a wide range of material and irradiation variables. This inherently multiscale evolution emphasizes the importance of closely integrating models with high-resolution experimental characterization of the evolving radiation-damaged microstructure. Lastly, this article provides a review of recent models of the defect microstructure evolution in irradiated body-centered cubic materials, which provide good agreement with experimental measurements, and presents some outstanding challenges, which will require coordinated high-resolution characterization and modeling to resolve.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

NASA NTRS2000

BUNDLE: A Novel Furnace for Performing Controlled Directional Solidification Experiments in a Microgravity Environment

NASA Marshall Space Flight Center has developed a novel directional solidification furnace prototype for processing metals and alloys experiments in a microgravity environment. The BUNDLE (Bridgman Unidirectional Dendrite in Liquid Experiment) furnace is intended to accommodate the science requirements of Flight Definition Principle Investigators studying cellular/dendritic growth in aluminum and lead alloys at processing temperatures up to 1200 C. The furnace implements a number of innovative features to achieve high thermal gradients and quench rates in a low-power, light-weight design. These include a pyrolytic boron nitride/graphite composite heating element surrounded by layers of self-supporting refractory metal shielding, and a graphite fiber enhanced cold zone allowing high levels of heat extraction from the sample crucible. Novel to the BUNDLE design is an in-situ helium gas quench capability that ensures rapid freezing of the solidifying region (mushy zone) of the metal sample within the furnace without sample disturbance prior to quenching; this is a stringent requirement for subsequent analysis and understanding of microstructural development. The experiment hardware concept features multiple furnaces that may be "bundled" together so many samples, currently up to eight, can be processed at one time. The design of BUNDLE is flexible enough to be implemented on the Shuttle and Space Station in a number of locations (SpaceHab, Express Rack, MPESS, ISPR, etc). BUNDLE prototype furnaces have directionally solidified and quenched 1cm diameter lead - 5.8 weight percent antimony and aluminum - 4 weight percent copper alloys. Quenching of the mushy zone, as recorded by in-situ thermocouples, occurred on the order of 0.5 seconds or less, a rate within the PI's requirements. Subsequent metallographic examination revealed the solidified microstructure to be, as expected, unidirectional. Both the dendrite tips and the eutectic reaction were planar in nature indicating uniform axial heat flow. Delineation between the growing dendrites and eutectic structure with the "quenched-in" liquid was sharp, attesting to the efficacy of the helium quench. BUNDLE's conception, development, capability, and adaptability are presented (in view of Flight PI's needs and science requirements) through viewgraphs depicting actual hardware, generated thermal analysis, and micrographs prepared from BUNDLE processed, flight-like samples.

Carrasquillo, Edgar J.↗

NASA NTRS2001

BUNDLE - A Novel Furnace for Performing Controlled Directional Solidification Experiments in a Microgravity Environment

Carrasquillo, Edgar J.↗

DOE OSTI2016

Investigating Accident Tolerant Fuel Concepts using the BISON Fuel Performance Code

There has been an increased interest in research of accident tolerant fuels (ATF) and claddings for use in commercial reactors ever since the events that occurred at the Fukushima Daiichi nuclear power plant in 2011. The economic impact of these events on the nuclear energy sector is significant. As a result, the United States Department of Energy's Office of Nuclear Energy accelerated research in nuclear fuel concepts with enhanced accident tolerance as part of its Fuel Cycle Research and Development (FCRD) Advanced Fuels Campaign (AFC). A report produced by the AFC entitled Light Water Reactor Accident Tolerant Fuel Performance Metrics outlines a set of metrics that can be used to guide selection of promising ATF concepts. Moreover, the report specifies that a down-selection is to occur in the 2016-2017 time frame, at which time the program will move from a proof-of-concept to a proof-of-principle stage with continued research and development into a small set of concepts. Given the time necessary for comprehensive irradiation experiments and post-irradiation examination, it is impossible to perform a complete set of experiments for material characterization. Therefore, the AFC is utilizing computational analysis tools in an effort to understand the proposed materials under a variety of normal operating and accident conditions. For some time, the DOE's Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has been developing computational analysis tools for nuclear fuel simulation. These codes include BISON and Marmot which investigate fuel behavior at the continuum and microstructural scales, respectively. In 2014, NEAMS introduced what it calls High Impact Problems (HIPs) into its program plan. These HIPs are intended to make significant advancements in a particular area of nuclear power research in a short period of time (3 years or less). NEAMS has chosen an ATF project, which emphasizes utilizing BISON and Marmot to model proposed materials, as its first HIP. This summary focuses on the methodology being utilized for investigation of ATF concepts using the BISON fuel performance code. First, we give an overview of the model development for two candidate ATF materials, FeCrAl for cladding and uranium silicide (U{sub 3}Si{sub 2}) for fuel. Then, we present the approach for deciding which simulations are necessary given the importance of such simulations in providing a detailed report into the fuel performance behavior of these materials by the conclusion of the HIP. In absence of experimental data and given the aggressive schedule outlined by the AFC for ATF research and development, computational analysis tools are required. These tools are being used to help guide experiment design and to perform bounding and sensitivity studies to gain valuable information for which experimental data is limited. In support of this effort, models have been incorporated into BISON for simulation of U{sub 3}Si{sub 2} and FeCrAl. Continued material model development and engineering analysis will help address questions related to the performance of these ATF materials under normal operating and accident conditions. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2013

Thermomechanical simulation of the DIAMINO irradiation experiment using the LICOS fuel design code

Two separate-effect experiments in the HFR and OSIRIS Material Test Reactors (MTRs) are currently under Post- Irradiation Examinations (MARIOS) and under preparation (DIAMINO) respectively. The main goal of these experiments is to investigate gaseous release and swelling of Am-bearing UO2-x fuels as a function of temperature, fuel microstructure and gas production rate. First, a brief description of the MARIOS and DIAMINO irradiations is provided. Then, the innovative experimental in-pile device specifically developed for the DIAMINO experiment is described. Eventually, the thermo-mechanical computations performed using the LICOS code are presented. These simulations support the DIAMINO experimental design and highlight some of the capabilities of the code. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗