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At least 433 records · Page 24

Critical statistical assessment of data in metal additive manufacturing

Obtaining high quality data reflecting the relationships between the additive manufacturing (AM) process parameters, material microstructure and mechanical properties is crucial for the use of machine learning in AM. A database of over 4,000 data entries of metal AM was created thanks to a large number of literature studies on key process parameters and indicators of build quality. Meta-analysis reveals critical biases in the literature. Firstly, majority of studies report only high quality builds, these imbalances in reporting result in weak correlation between process parameters, properties and consolidation, limiting the ability of machine learning models to generalize beyond optimized conditions. Nevertheless, the trained models accurately predict yield strength ($R^2 = 0.85$), suggesting that certain process–property relationships are effectively captured within these models. Secondly, quantitative microstructural data are largely absent, limiting the learning of the microstructure-mechanical properties relationships. Finally, current process window identification is based largely on the consolidation, despite significant uncertainty in its measurement. It is important to identify the process map on the basis of not only the consolidation, but also mechanical behaviour under loading. Such a identification shows that 316 L and Inconel have much larger process map (i.e. highly printable) in comparison to the AlSi10Mg and Ti6Al4V.

Additive manufacturing↗

Quantification of solution annealing effects on microstructure and property in a laser powder bed fusion 316H stainless steel

Solution annealing (SA) is an effective way to mitigate microstructural heterogeneity and to optimize mechanical performance of alloys manufactured by laser powder bed fusion (LPBF). In this study, a comprehensive and quantitative understanding of the recovery and recrystallization processes in the SA temperature range of LPBF 316H stainless steel is provided using results from analytical electron microscopy and in-situ high-energy synchrotron x-ray scattering. The profound effect of dislocation structures and secondary phase particles on mechanical performance, particularly under tension and creep conditions, is rationalized using deformation models that incorporate microstructural inputs. This study, for the first time, quantifies the broad effect of nano oxide inclusions on dislocation recovery kinetics, on grain growth and recrystallization kinetics, and on tension strength and creep resistance. The fundamental differences between the LPBF and the conventional wrought materials are revealed. The findings address critical questions in post-build processing of AM materials and pave the way for their rapid qualification for high temperature applications.

In-situ X-ray diffraction↗

Modeling deformation and failure in AlSi-polyester abradable sealcoating material using microstructure-based finite element simulation

A plasma-sprayed aluminum-silicon (AlSi)/polyester coating is applied in modern gas turbine engines as an abradable sealcoating to maintain tight clearances between the rotating blades and the static casing. While running the engine, the rotating blades “rub” with the abradable coating, which results in extreme strain rate (up to 10 6 ) dynamics and a high-temperature environment. Due to the difficulty of collecting direct measurements, predictive computational models are important for analyzing the deformation and failure of the abradable material, to help meet the design target of avoiding damage to the blade tip and maintaining high fuel efficiency. In this research, a microstructure-based finite element (FE) computational model was developed to capture the complex mechanical behavior of the AlSi/polyester microstructure. The model is based on a virtual representative-volume-element (RVE) of a metal-polymer microstructure, reconstructed from x-ray computed tomography. It models the plastic deformation of, and damage to, each AlSi and polyester constituents, as well as the failure at their interface. The model was calibrated and validated with uniaxial tension and compression experiments, conducted at two temperatures (298 K and 533 K) at an applied strain rate of 10 3 - 10 4 s -1 . The material exhibited strongly asymmetric tension-compression behavior and a sensitivity to temperature, which was well captured by the model. The model was further applied to investigate changes in mechanical behavior due to variations in constituents’ volume fractions, which provides guidance to the microstructural design of AlSi/polyester abradable materials. The model is expected to facilitate the development of improved abradable materials by bypassing the conventional trial-and-error approach and extensive testing requirements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Understanding coarsening of a post-corrosion microstructure in a molten salt by combining phase-field modeling and in situ tomography

Alloys corroding in molten salt have been observed to form bicontinuous, nanoporous microstructures via dealloying, which subsequently undergo coarsening due to facile transport in high-temperature conditions. In this work, we describe a methodology to elucidate the underlying transport mechanisms during coarsening of a bicontinuous microstructure via quantitative comparisons between phase-field simulations and four-dimensional in situ experiments, in this case X-ray nanotomography of the coarsening of a dealloyed 80 wt% Ni-20 wt% Cr microwire in molten KCl-MgCl 2 at 800°C. We conduct phase-field simulations initialized from experimental data to model coarsening via three different transport mechanisms: surface diffusion, solid bulk diffusion, and liquid bulk diffusion. These simulations reproduce key features of the experiment, such as the densification of the outer layer of the dealloyed wire and the reduction in radius over time. We quantitatively compare different microstructural characteristics between the simulations and experiment and extract temporal scaling factors that optimally match the time scales of the simulations to that of the experiment. This allows us to evaluate morphological similarity between the simulations and experiment and relate the experimental coarsening kinetics to fundamental material properties. We find that surface diffusion is most likely to be the dominant coarsening mechanism, and its kinetics imply a surface diffusivity of D S = 8.9 x 10 -20 m 3 /s, which is within the range of reported values for Ni-vacuum interfaces at 800°C. However, the difference between the experiment and the surface diffusion simulation increases substantially at late times, suggesting that other mechanisms, such as the dissolution of residual Cr, may be at play.

36 MATERIALS SCIENCE↗

Process Modeling of U-10wt% Mo Alloys Using Integrated Computational Materials Engineering

Low-enriched uranium alloyed with 10 wt% molybdenum (U-10Mo) has been identified as a promising alternative to highly enriched uranium as fuel for the nation’s high-performance research reactors. Manufacturing the U-10Mo alloy consists of multiple complex thermomechanical processes, which is highly challenging for computational modeling. The integrated computational materials engineering (ICME) concept supports building a microstructure-based framework to investigate the effect of manufacturing processes on the material microstructure. In this report, an ICME model that combines homogenization, hot rolling, annealing, and cold rolling is presented as an example of implementing the ICME concept for modeling the manufacturing processes of the U-10Mo alloy. The integrated model enables information to be passed between the different model components, leading to an improved prediction and a better understanding of microstructure across multiple processes. The integrated model was also implemented to investigate the variation of chemical composition, thickness of the zirconium interlayer, grain growth, and carbide redistribution and fracture of U-10Mo during the thermomechanical processes. With the homogenization model, a molybdenum concentration map can be reconstructed from any given microstructure, and the homogenization time needed to reach a desired homogenization level can also be approximated. The microstructure-based finite-element rolling model, shows that the homogenization process reduces the nonuniformity in the thickness of the zirconium interlayers on the U-10Mo. With the output from the rolling model, a statistical analysis of second-phase hard particles was conducted to quantify the particle redistribution and interparticle spacing between carbides during the deformation. Also, new stringer identification criteria were proposed to predict the correlation between stringer volume fractions and hot-rolling reduction. A macro-finite-element method hot-rolling model showed that higher reduction passes can be achieved within the mill separation force range, and a new “aggressive” rolling schedule was proposed. The model also showed the importance of can material on the quality of rolled foils, with stronger can materials resulting in hot-rolled U-10Mo free of defects (waviness, dog-boning). The deformation-induced recrystallization model demonstrated capability to use inputs from deformation simulations of strain accumulation in U-10Mo samples to predict grain growth behavior of the fuel during thermal treatment stages. Finally, a plane-strain compression mode simulated particle fracture and calculates the void volume fraction generated during cold rolling. The macro-finite-element method cold-rolling model showed that smaller diameter rolls are necessary to achieve the desired foil thickness.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Cathode Modeling of Solid-State Batteries

The search for safe, reliable, and compact high-capacity energy storage devices has led to increased interest in all-solid-state battery research. The use of solid electrolytes provides enhanced safety and durability due to their reduced flammability and increased mechanical strength compared to organic liquid electrolytes. Still, the use of solid electrolytes remains challenging. Computational modeling plays a substantial role in addressing these challenges. A particle dynamics electromechanical model for simulating electrochemical processes in a solid-state battery cathode will be presented. The model presents cathode microstructure at the particle level as a mixture of ionically conductive solid electrolyte particles, electrically conductive carbon additives, and cathodic reactant particles. After densification, the particle connectivity is analyzed to reconstruct the complex electric network connecting reactant particles with an anodic and cathodic current collectors through the electrolyte and carbon particles. The Kirchhoff’s matrix equation describing this electric network, is solved to obtain values of various critical parameters, such as the overall conductivity of the cathode for lithium ions and electrons, cathodic reactant material utilization, and the distribution of the electric current and voltages within the cathode. In addition, by representing the reactant particles as electrolyte or galvanic microcells governed by the Butler-Volmer electrochemical equation, the overall performance of battery cells during charge or discharge processes, respectively, can be predicted for a given cathodic powder composition. The presented model, executed on a high-performance computing architecture, essentially provides a valuable guidance in designing and developing future solid-state batteries.

solid-state battery↗

Investigation of Effects of Material Architecture on the Elastic Response of a Woven Ceramic Matrix Composite

To develop methods for quantifying the effects of the microstructural variations of woven ceramic matrix composites on the effective properties and response of the material, a research program has been undertaken which is described in this paper. In order to characterize and quantify the variations in the microstructure of a five harness satin weave, CVI SiC/SiC, composite material, specimens were serially sectioned and polished to capture images that detailed the fiber tows, matrix, and porosity. Open source quantitative image analysis tools were then used to isolate the constituents and collect relevant statistics such as within ply tow spacing. This information was then used to build two dimensional finite element models that approximated the observed section geometry. With the aid of geometrical models generated by the microstructural characterization process, finite element models were generated and analyses were performed to quantify the effects of the microstructure and its variation on the effective stiffness and areas of stress concentration of the material. The results indicated that the geometry and distribution of the porosity appear to have significant effects on the through-thickness modulus. Similarly, stress concentrations on the outer surface of the composite appear to correlate to regions where the transverse tows are separated by a critical amount.

Goldberg, Robert K.↗

Harnessing structural stochasticity in the computational discovery and design of microstructures

This paper presents a deep generative model-based design methodology for tailoring the structural stochasticity of microstructures. Although numerous methods have been established for designing deterministic (periodic) or stochastic microstructures, a systematic design approach that allows the unified treatment of both deterministic and stochastic microstructure design domains has yet to be created. The proposed methodology resolves this issue by learning a unified feature space that embodies diverse structural patterns with continuously varying stochasticity levels. A highly diverse microstructure database is established to incorporate various types of deterministic and stochastic microstructure patterns. A property-aware deep generative model is proposed to learn a unified feature space of the structural characteristics, as well as the relationship between structure features and properties of interest. Autoencoder (AE), Variational Autoencoder (VAE), and Adversarial Autoencoder (AAE) are compared to understand their relative merits in the property-aware learning of the unified feature space. Microstructural designs with tailorable stochasticity and properties are obtained by searching the unified feature space. Multiple design cases are presented to demonstrate the capability of designing microstructures for structural stochasticity and properties. Furthermore, the proposed method is employed to create stochastically graded structures, which manipulate the mechanical behaviors by varying the local stochasticity of the structure.

36 MATERIALS SCIENCE↗

Inhomogeneous Distribution and Coarsening of y″ Precipitates in a Ni-Based Superalloy and Their Effect on Creep

It has been reported that the addition of Nb or Ta in the high Ti/Al ratio alloys promotes the formation of y″ precipitates solely and greatly contributes to the elevated temperature strength and resistance to creep deformation. In this study, the y''-dominant INCONEL alloy 725 (IN725) variants (named M725-Nb/Ta) modified with a high level of Nb/Ta additions and high Ti/Al ratio was chosen as a model alloy for microstructural observation of y'' variants upon creep. Following the high temperature aging (HTA), y'' was found to be the main strengthening precipitate with no detectable y’ in both M725 alloys. After creep, the grip/gage sections of the crept M725-Nb/Ta exhibited preferential coarsening and inhomogeneous distribution of y''. That is, one or two of the variants were preferentially coarsened at the expense of another variant, and sandwich-like structures, comprising of cubic y′ precipitates with small y″ discs on each face, were formed. This variant selection behavior taking place in the grip section with no stress applied was different from the typical stress-induced variant selection in previous literature. However, the sample with prior high temperature exposure (700 °C for 500 hours) with varying y″ characteristics demonstrated a similar trend of creep when compared with those in the HTA sample, suggesting that the coarsening and the inhomogeneous distribution of y'' was not the determinant of creep life in bulk M725-Nb/Ta alloys.

Hung, Chang-Yu↗

Derivation of heterogeneous material distributions and their sensitivity to HM-coupled two-phase flow models exemplified with the LASGIT experiment

Abstract Advective gas transport in bentonite, a possible buffer material in repositories for radioactive materials, is difficult to simulate in numerical continuum models, partly due to the complicated microstructure of bentonite. To generate reliable models of repositories nevertheless, spatially distributed heterogeneous material properties can be used to allow localization of gas flow. In this study, a pore-size-dependent stochastic approach of the gas entry pressure is derived from Mercury Intrusion Porosimetry, which is used to replicate measurements from the LASGIT experiment. In addition, three benchmark tests are simulated to investigate the dependence of heterogeneous distributions of material properties on the mesh discretization, the temporal dependence, and the coupling between the processes influenced by the heterogeneous parameters. The numerical modeling results of the LASGIT experiment show that the onset of gas flow into the system and the subsequent increase in pressure and stress can be well reproduced using heterogeneous distributions. Compared to a model with homogeneous material properties, heterogeneous distributions may allow the generation of dilatancy-controlled microfractures—an important feature with regard to the advective gas flow in bentonites. However, it can be observed that the heterogeneous distributions in LASGIT are less significant, as technical gaps or differences in material types could have a greater impact.

Environmental Sciences & Ecology↗

Heterogeneous creep deformation behavior of functionally graded transition joints (GTJs)

Dissimilar metal welds (DMWs) made between ferritic steels and austenitic alloys are used extensively in high-temperature power plant components. These DMWs experience premature creep failure in the ferritic steel’s heat affected zone (HAZ), close to the weld interface. Steep variations in microstructure and chemical composition across the dissimilar weld interface have been the contributing factors for the failure. Graded transition joints (GTJs), developed by functionally grading the chemical composition in layers, have been proposed as potential candidates to replace DMWs. In this research, GTJ coupons were fabricated between 2.25Cr-1Mo steel and Alloy 800H base material using two filler materials: (i) Inconel 82 and (ii) P87. These samples were aged at 600°C for 2000h to accelerate high-temperature microstructural evolution seen in service conditions, before subjecting them to short-term (~1 month) creep tests. Surface strains were measured using digital image correlation (DIC) technique to extract creep strain rates at different locations within GTJs. Both the GTJs exhibited heterogeneous creep strain distribution. Creep strain accumulated in the FGHAZ of 2.25Cr-1Mo steel, similar to type IV failure associated with Cr-Mo steel weldments. Microstructure based creep model framework was developed to describe the discrete creep strain rates observed in various 2.25Cr-1Mo steel regions of GTJs.

36 MATERIALS SCIENCE↗

Microstructure and properties of a high temperature Al–Ce–Mn alloy produced by additive manufacturing

An Al–10Ce-8Mn (wt%) alloy was designed and fabricated by laser powder bed fusion additive manufacturing (AM). The rapid cooling rates of the AM process produced a refined microstructure with a large fraction of reinforcing intermetallic phases. The tensile properties of the alloy were characterized in the as-fabricated state and following thermal exposure. The properties of the as-fabricated microstructure showed exceptional high-temperature performance and strength retention at elevated temperatures up to 400 °C relative to benchmark wrought Al and AM Al alloy properties. Characterization of the microstructure and thermodynamic modeling of the ternary Al–Ce–Mn system rationalized the solidification and solid-state phase transformations. Finally, analysis of the relevant strengthening mechanisms for both the as-fabricated and thermally exposed conditions was performed.

36 MATERIALS SCIENCE↗

Modeling the thermodynamics of the FeTi hydrogenation under para-equilibrium: An ab-initio and experimental study

We report FeTi-based hydrides have recently re-attracted attention as stationary hydrogen storage materials due to favorable reversibility, good sorption kinetics and relatively low costs compared to alternative intermetallic hydrides. Employing the OpenCalphad software, the thermodynamics of the (FeTi) 1-x H x (0 ≤ x ≤ 1) system were assessed as a key basis for modeling hydrogenation of FeTi-based alloys. New thermodynamic data were acquired from our experimental pressure-composition-isotherm (PCI) curves, as well as first-principles calculations utilizing density functional theory (DFT). The thermodynamic phase models were carefully selected based on critical analysis of literature information and ab-initio investigations. Key thermodynamic properties such as dissociation pressure, formation enthalpies and phase diagrams were calculated in good agreement to our performed experiments and literature-reported data. This work provides an initial perspective, which can be extended to account for higher-order thermodynamic assessments and subsequently enables the design of novel FeTi-based hydrides. In addition, the assessed thermodynamic data can serve as key inputs for kinetic models and hydride microstructure simulations.

08 HYDROGEN↗

Designing and transforming yield-stress fluids

We review progress in designing and transforming multi-functional yield-stress fluids and give a perspective on the current state of knowledge that supports each step in the design process. We focus mainly on the rheological properties that make yield-stress fluids so useful and the trade-offs which need to be considered when working with these materials. Thinking in terms of "design with" and "design of' yield-stress fluids motivates how we can organize our scientific understanding of this field. "Design with" involves identification of rheological property requirements independent of the chemical formulation, e.g. for 3D direct-write printing which needs to accommodate a wide range of chemistry and material structures. "Design of includes microstructural considerations: conceptual models relating formulation to properties, quantitative models of formulation-structureproperty relations, and chemical transformation strategies for converting effective yield-stress fluids to be more useful solid engineering materials. Finally, future research directions are suggested at the intersection of chemistry, soft-matter physics, and material science in the context of our desire to design useful Theologically-complex functional materials.

36 MATERIALS SCIENCE↗

Designing Particle Morphologies for Materials with Solid Transport Limitations: A Case Study of Lithium and Manganese Rich Cathode Oxides

A lithium and manganese rich nickel-manganese-cobalt oxide (LMR-NMC) cathode is a promising candidate for next-generation batteries due to its high specific capacity, low cost, and low cobalt content. However, the material suffers from poor rate capability due to the diffusion limitations of lithium in the cathode particles. Understanding the material performance requires careful control of the morphology of the cathode particles, taking into account the primary and agglomerated diffusion pathways and the presence of pores, some of which could be closed from electrolyte infiltration. Here, in this study, we use a microstructure-based mathematical model combined with experimental data to understand the role of the complex cathode particle morphology in the rate performance of the material. Scanning electron microscopy images of cathodes made under different synthesis conditions, which results in different agglomerate morphologies, serve as the input into the mathematical model. The model is then compared to rate data to understand the controlling parameters. The presence of intra-agglomerate closed pores results in a large agglomerate diffusion length in comparison to the ideal condition, where the primary particles are agglomerated in an open and dispersed manner such that the entire interfacial area is available for electrochemical reaction. Smaller primary and agglomerate diffusion lengths result in better electrochemical performance. This points us toward designing the morphology of the cathode particles to compensate for the diffusion limitation of LMR-NMC while maximizing the density.

Tewari, Deepti↗

Neutron Imaging With Li-Glass Based Multicore SCIntillating FIber (SCIFI)

The improvement of neutron imaging towards and beyond the microscale is a well-documented need for the iterative characterization and modeling of numerous microstructured X-ray opaque materials. This work presents the recent progress in evaluating a SCIntillating FIber (SCIFI) proof-of-concept towards micron-level thermal neutron radiography. These SCIFIs are composed of 6 Li-enriched silicate glass cores doped with a Ce activator. The cores possess ~8.5 μm diameters and ~10 μm pitch following fiber drawing with a cladding glass into an all-solid multicore fiber. A polished 5 mm × 5 mm array of 100 microstructured multicore SCIFI pixels was fabricated into a 1 mm thick faceplate. The neutron efficiency and light yield of the faceplate are characterized as functions of the 7.38 weight percent of Li 2 O, thickness, and the 70% active volume. It was determined that approximately 39% of a thermal neutron (2 Å) beam can be absorbed by the faceplate. The 6 L i ( n , &#x03B1;<!-- α --> ) t reaction is estimated to produce 7,700 ± 1,000 scintillation photons per event, referencing light collection from 241 Am irradiation of the faceplate. Simulations suggest that on average 17.5 ± 1.4% of these photons will be transported to an end of the fiber array for a thermal beam, with at least 7.2% of that total scintillation light being confined into the fiber cores in which it originated. The SCIFI faceplate was integrated into the Neutron Microscope (NM) at the Pulse OverLap DIffractometer (POLDI) beamline located at the Paul Scherrer Institut to image a Siemens star test object. Processed neutron radiographs acquired with the proof-of-concept faceplate resolved features at a state-of-the-art resolution of 16.1 ± 0.5 μm. The potential for even high resolution designs having smaller pitch or different cladding material is discussed.

47 OTHER INSTRUMENTATION↗

The Dynamic Response of Polymers Interrogated by 3rd Generation X-ray Light Sources

Future predictive models of materials response under extreme conditions will be increasingly phaseand microstructure-aware. As such, model development and validation will require new types of experimental data that probe responses at lattice-to-mesoscales in real time during dynamic events. High brilliance X-ray light sources coupled to dynamic driver platforms offer tremendous potential for providing new insights into the physics of materials under dynamic conditions. Over the last several years, data from burgeoning facilities are already challenging historical model assumptions in several areas.

36 MATERIALS SCIENCE↗

Fracture Toughness Properties of Tritium Charged and Aged Stainless Steels: SRNL and SNL Collaboration Test Plan and 2018 Results

Forged stainless steels are used as the materials of construction for tritium reservoirs. During service, tritium diffuses into the reservoir walls and radioactively decays to helium-3. Tritium and decay helium cause a higher propensity for cracking which could lead to a tritium leak or failure of a tritium reservoir. Fracture toughness properties are needed for designing tritium reservoirs and evaluating the long-term effects of tritium on their structural properties. A key result of prior studies is that the long-term cracking resistance of stainless steels in tritium service depends greatly on the interaction between decay helium and the steels’ forged microstructure. Designers and modelers at Sandia National Laboratories (SNL) have identified key gaps in the data available on material performance in tritium. Thus, a collaborative plan and schedule of tests have been developed with SRNL and SNL to fill these gaps using a range of tensile test and fracture mechanics test geometries, at stockpile relevant temperatures. These studies target the fundamental deformation mechanisms and the influence of tritium-decay-helium on their behavior. This report outlines the goals of each program and describes the sample test matrices and experimental conditions. This report fulfills the requirements for a portion of the Enhanced Surveillance Campaign (ESC) FY19 Level 2 milestone 6725 to deliver an annual report on the aging studies of reservoir materials.

36 MATERIALS SCIENCE↗