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Results for “Microstructures, and Modelling”

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At least 775 records · Page 43

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DOE OSTI2021

Sensitivity of cellular automata grain structure predictions for high solidification rates

Understanding as-solidified grain structure development during constrained (G 0) alloy solidification conditions is a necessary component of understanding the larger process-microstructure relationships during additive manufacturing (AM) processing. This study applies a cellular automata (CA) model, for static solidification velocities and thermal gradients on the order of those expected in AM melt pools, to investigate grain shape development across ranges of input parameters governing temperature field evolution, nucleation, and growth. Variation in nucleated grain shape from columnar to equiaxed as a function of thermal gradient and nucleation density is modeled with CA and verified against the established transition model of Hunt and Gaumann. Furthermore, while thermal conditions and nucleation density are shown to have the largest roles on microstructure development, the sensitivity of grain structure was very unevenly distributed across parameter space. In particular, it was found that microstructure is very sensitive to mean nucleation undercooling and the interfacial response function in process space regimes near grain structure transitions, but entirely controlled by a combination of thermal gradient, solidification velocity, and nucleation density away from such transitions. The understanding of grain shape sensitivity obtained through CA modeling, particularly at large thermal gradient and nucleation density, will be necessary for accurate microstructure prediction during the extreme processing conditions and large input parameter uncertainty common to AM.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Mechanistic Modeling of Creep and Aging for Time Extrapolation in LPBF 316 SS - LANL

A polycrystal constitutive model was extended to quantify the effects heterogeneity in the microstructure, porosity, and internal stresses on the mechanical response (creep, tensile) of 316H steel processed by additive manufacturing. The starting point is a recently developed and fully calibrated advanced microstructuresensitive mechanistic constitutive model fit to literature data pertaining to conventionally processed steels. The model is embedded within the full field fast Fourier transform framework (LApx) and several hundred simulations were performed. Synthetic microstructures with different grain aspect ratios were generated using the Neper package to study the role of grain morphology on the mechanical responses. The effect of initial cell interior dislocation density, cell-wall density, precipitate content, porosity, and internal stresses on creep rates are quantified for different polycrystalline microstructures. The study allowed to prospectively quantify the role of distinct features of the microstructure on the mechanical response under tension and creep loading scenarios. Critically it is found that minor anisotropies in the tensile response of samples, emanating from the aspect ratio of grains correlated into significant differences in creep rate as a function of loading directions. The study also allows to identify initial microstructure porosities below which the materials response only moderately degraded by the initial microstructure.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Solidification dynamics in metal additive manufacturing: analysis of model assumptions

Solidification characteristics in the meltpool drive the process-microstructure relationship which helps dictate the material properties of as-built parts in additive manufacturing; therefore, being able to accurately and quickly simulate the size, shape, and solidification characteristics in the melt pool is of great interest to the field. In this study, we investigate various important physical phenomena (dynamic material properties, fluid-flow, radiation and vaporization) which can either be included or neglected in a continuum finite volume model (FVM) and their effect on the solidification conditions. Additionally, since the simplest form of such a model (conduction only) has an analytic solution which is much faster, its viability is also considered. Since the inclusion of some of these physical phenomena will inherently change the net energy input as well as the amount of energy needed to achieve melting of a control volume, each set of included phenomena had an effective absorption efficiency which was calibrated to closely match the dimensions of the melt pool to that of the ground truth data. The ground truth data for this study was defined to be the output of the FVM which included all the physical phenomena (OF). This study then goes on to compare the effects on solidification conditions each of these calibrated models has. It was found that most of the change in solidification conditions comes from the inclusion of latent heat. A posterior correlation factor (PCF) is then introduced to enable an analytic model to predict similar solidification conditions to OF model.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Predicting fracture behavior in single crystal nickel using a coupled crystal plasticity phase field damage approach

Understanding the fracture behavior of single crystal metals is critical for predicting material performance under mechanical loading. Here, in this study, we investigate the fracture characteristics of single crystal nickel tensile bars using a crystal plasticity coupled phase field damage (CP-PFD) model. Experimental tensile tests were conducted on 15 specimens spanning five crystallographic orientations and three thickness variants per orientation. The results revealed two distinct fracture modes: brittle fractures with 45-degree angled surfaces and ductile fractures characterized by significant necking. The CP-PFD model successfully replicated these fracture behaviors, demonstrating strong agreement with experimental observations. The model effectively predicted the strain at which necking and fracture occurred, as well as the orientation-dependent fracture mechanisms. By comparing experimental and simulated fracture surfaces, we establish the CP-PFD model as a robust tool for predicting single crystal behavior and damage evolution. This work provides insight into the microstructural dependence of fracture behavior and establishes a predictive framework for modeling orientation-dependent damage evolution in single-crystal nickel.

Crystal plasticity↗

NASA NTRSDate not supplied

Multiscale Thermal Conductivity Modeling of 3D Woven Composite Thermal Protection System Materials

Novel thermal protection systems (TPS) for re-entry and hypersonic vehicles utilize 3D woven composite materials with blended carbon filament tows (yarns) and a phenolic resin matrix. The presence of continuous carbon fibers provides superior stiffness and strength compared to legacy TPS, while the 3D weave pattern provides a great deal of design flexibility for both in-plane and through thickness thermomechanical behavior. However, modeling of 3D woven composites is notoriously complex and numerically intensive. The present investigation utilizes a unique ultra-efficient approach, known as Multiscale Recursive Micromechanics (MsRM), wherein recursive semi-analytical micromechanics methods are employed at various length scales within the composite. The MsRM approach has recently been extended to solve for the effective thermal conductivity as well as the local temperature and thermal flux fields throughout the composite. Presented model results focus on the impact of the microstructural geometry representation at each length scale on the material’s effective thermal conductivity, along with the local thermal flux and temperature fields induced in the microstructures, for a novel 3D woven TPS.

Composite↗

DOE OSTI2024

Comparison of hardening and microstructures of ferritic/martensitic steels irradiated with fast neutrons and dual ions

Ferritic/martensitic steels T91 and HT9 were irradiated with neutrons (BOR-60 reactor) and dual ions (9 MeV Fe 3+ and 3.42 MeV energy degraded He 2+ ) from 369 to 520 °C and damage levels of 16.6 to 72 dpa to quantify the possibility of using ion irradiation to simulate neutron irradiation in terms of microstructures and mechanical properties. Nanoindentation testing was performed to obtain the bulk equivalent hardness of the dual-ion irradiated samples. For the neutron irradiated samples, both nanoindentation and Vickers hardness testing were conducted. Transmission Electron Microscopy (TEM) characterizations of the cavities, dislocation loops and precipitates were conducted to account for the strengthening contribution of each microstructure element. The good agreement between the microstructure-predicted (dispersed barrier hardening) and measured strength of the irradiated specimens demonstrated the accuracy of the strengthening model and the nanoindentation tests. Furthermore, the comparison of mechanical property and microstructure changes in ion and neutron irradiated structural materials indicated that ion irradiation replicated many neutron irradiation features. However, a single 70 °C temperature shift is insufficient to match all complex microstructures of neutron vs. ion irradiation over the irradiation temperature range of 369–520 °C.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Dendrite Growth Morphology Modeling in Liquid and Solid Electrolytes

The main goal of this project is to develop a multi-scale modeling approach that connects micron-scale phase-field models and atomic-scale density functional theory (DFT)-based simulations via parameter- and relationship-passing in order to predict Li-metal dendrite morphology evolution, in both liquid and solid electrolytes. The key hypothesis of the DFT-informed phase-field multiscale modeling approach is that it can capture the electrochemical-mechanical driving forces and incorporate the roles of nano-meter-thin solid electrolyte interphase (SEI) in liquid electrolytes as well as of the microstructures of micro-meter-thick solid electrolytes (SEs) for all-solid-state batteries. In this project, we have formulated and implemented phase-field models to incorporate the electrochemical driving forces in liquid electrolytes and then incorporate mechanical driving forces to simulate dendrite growth in solid electrolytes with resolved microstructures. We have implemented two treatments for the SEI: an explicit model to include the microstructure of the SE or SEI in the phase field model and an implicit model to simulate the impact of nano-meter thick SEI in liquid electrolytes by varying the electrode/electrolyte interfacial properties. The key interfacial properties, including the electronic and ionic transport properties, the charge transfer reaction kinetics, and mechanical properties, were computed by DFT-based calculations. At the DFT-based model, one key advancement is to directly predict the charge transfer reaction kinetics at a complex Li/SEI/electrolyte interface by linking DFT with density functional tight binding (DFTB) calculations. As the main accomplishments, we have demonstrated two successful predictions in both solid electrolyte and liquid electrolyte based on this multiscale approach. The predicted intergranular Li dendrite growth in LLZO revealed the importance of trapped electrons at internal interfaces in the microstructure of LLZO. The predicted electroplating morphology of mossy Li and faceted Mg agreed well with experiments. The insights provided by the multiscale model and the model enabled electrolyte and SEI design will accelerate the development of Li-metal electrode for high energy density batteries, that meet DOE’s target on cell density (>350 Wh/kg) and cost below $100/kWhuse for EV applications.

25 ENERGY STORAGE↗

DOE OSTI2026

In-Situ Visualization of a Growing Brittle Crack in Aluminum Oxynitride Using Synchrotron X-Rays and the Double-Cleavage Drilled Compression Geometry

Brittle fracture is difficult to study in situ due to the speed of a growing crack and the often-catastrophic nature of failure in brittle materials. As a result, the influence of microstructural considerations, such as orientation, grain boundary locations, and strain field, on the crack path remains poorly understood. Presented in this study is a method addressing this knowledge gap, which utilizes the double-cleavage drilled compression geometry to achieve quasi-stable fracture in aluminum oxynitride (AlON). Synchrotron X-ray micro-computed tomography is used to characterize the crack shape and length, while high-energy diffraction microscopy provides information on the strains, orientations, and shapes of grains in the microstructure surrounding the crack tip. During testing, the crack grew in discrete and irregular jumps while the fracture toughness falls within reported ranges. The crack in AlON is found to have no greater tendency to crack intergranularly as compared to transgranularly, and grains which are cracked transgranularly do not display a trend in orientation or stress when compared to those around which the crack followed a grain boundary. The high resolution of the crack path and microstructural data provides a path forward for modeling and understanding 3D brittle fracture.

Gorske, Sara F.↗

DOE OSTI2025

Thermal conductivity measurement of U-Mo and U-Mo/Al interaction layers generated from in-pile irradiation using the suspended-bridge method

Here, this study presents the first measurement of the individual thermal conductivity of U-7wt.%Mo fuel particles and U-Mo/Al interaction layers (ILs) from in-pile irradiated dispersion fuel plates, using the suspended-bridge method. Nanorods of U-7wt.%Mo fuel and U-Mo/Al ILs were extracted by focused ion beam (FIB), and their microstructures were characterized with transmission electron microscopy (TEM). TEM revealed finely distributed nanobubbles in the U-7wt.%Mo matrix, along with an amorphous structure in the ILs. The thermal conductivity of in-pile irradiated U-7wt.%Mo was approximately 30% lower than that of the unirradiated material, ranging from 6.7 W/m·K at 300 K to 8.5 W/m·K at 380 K. The ILs exhibited even lower thermal conductivity, from 2.1 W/m·K at 300 K to 2.7 W/m·K at 380 K. These reductions, attributed to nanobubbles, fission products, and irradiation-induced point defects, were analyzed through a combination of microstructural characterization and literature-based transport models, which successfully reproduced the observed degradation trends.

42 - ENGINEERING↗

DOE OSTI2021

In situ synchrotron diffraction and modeling of non-equilibrium solidification of a MnFeCoNiCu alloy

The solidification mechanism and segregation behavior of laser-melted Mn 35 Fe 5 Co 20 Ni 20 Cu 20 was firstly investigated via in situ synchrotron x-ray diffraction at millisecond temporal resolution. The transient composition evolution of the random solid solution during sequential solidification of dendritic and interdendritic regions complicates the analysis of synchrotron diffraction data via any single conventional tool, such as Rietveld refinement. Therefore, a novel approach combining a hard-sphere approximation model, thermodynamic simulation, thermal expansion measurement and microstructural characterization was developed to assist in a fundamental understanding of the evolution of local composition, lattice parameter, and dendrite volume fraction corresponding to the diffraction data. This methodology yields self-consistent results across different methods. Via this approach, four distinct stages were identified, including: (I) FCC dendrite solidification, (II) solidification of FCC interdendritic region, (III) solid-state interdiffusion and (IV) final cooling with marginal diffusion. It was found out that in Stage I, Cu and Mn were rejected into liquid as Mn 35 Fe 5 Co 20 Ni 20 Cu 20 solidified dendritically. During Stage II, the lattice parameter disparity between dendrite and interdendritic region escalated as Cu and Mn continued segregating into the interdendritic region. After complete solidification, during Stage III, the lattice parameter disparity gradually decreases, demonstrating a degree of composition homogenization. The volume fraction of dendrites slightly grew from 58.3 to 65.5%, based on the evolving composition profile across a dendrite/interdendritic interface in diffusion calculations. Postmortem metallography further confirmed that dendrites have a volume fraction of 64.7 ± 5.3% in the final microstructure.

36 MATERIALS SCIENCE↗

DOE OSTI2023

An efficient instance segmentation approach for studying fission gas bubbles in irradiated metallic nuclear fuel

Abstract Gaseous fission products from nuclear fission reactions tend to form fission gas bubbles of various shapes and sizes inside nuclear fuel. The behavior of fission gas bubbles dictates nuclear fuel performances, such as fission gas release, grain growth, swelling, and fuel cladding mechanical interaction. Although mechanical understanding of the overall evolution behavior of fission gas bubbles is well known, lacking the quantitative data and high-level correlation between burnup/temperature and microstructure evolution blocks the development of predictive models and reduces the possibility of accelerating the qualification for new fuel forms. Historical characterization of fission gas bubbles in irradiated nuclear fuel relied on a simple threshold method working on low-resolution optical microscopy images. Advanced characterization of fission gas bubbles using scanning electron microscopic images reveals unprecedented details and extensive morphological data, which strains the effectiveness of conventional methods. This paper proposes a hybrid framework, based on digital image processing and deep learning models, to efficiently detect and classify fission gas bubbles from scanning electron microscopic images. The developed bubble annotation tool used a multitask deep learning network that integrates U-Net and ResNet to accomplish instance-level bubble segmentation. With limited annotated data, the model achieves a recall ratio of more than 90%, a leap forward compared to the threshold method. The model has the capability to identify fission gas bubbles with and without lanthanides to better understand the movement of lanthanide fission products and fuel cladding chemical interaction. Lastly, the deep learning model is versatile and applicable to the micro-structure segmentation of similar materials.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Combinatorial deposition of Au–Bi alloys via high-rate magnetron sputtering

Gold–bismuth (Au–Bi) alloy films are promising candidate materials for inertial confinement fusion (ICF) hohlraums due to their high laser-to-x-ray conversion efficiency, particularly compared with Au, Ta–Au, and Bi hohlraums. However, the fabrication of uniform and dense Au–Bi alloy films remains a challenge. Here, we use a combination of Monte-Carlo modeling and experiments to demonstrate that the microstructure and properties of Au–Bi alloy films can be greatly improved when direct-current magnetron sputtering with high deposition rates of ⩾5 μm h -1 is used. Resultant films are ~90% of their maximum theoretical densities and have low O content of <1 at.%. Films with Bi content above 40 at. % exhibit high electrical resistivity >100μΩ cm, making them suitable for both magnetized and non-magnetized ICF schemes.

Materials science↗

DOE OSTI2021

Inherent issues regarding the use of in situ x-ray diffraction measurements to determine temperature in shock-compressed metals

Temperature determination in shock compressed solids constitutes an important and long-standing scientific need. Since the reduction of Bragg diffracted peaks due to temperature increase, using the Debye-Waller factor, is well established, we examined the use of this approach to determine temperatures in shock compressed gold and platinum by representing the shocked state as a superposition of density and temperature changes. Comparison of the calculated and measured diffraction peaks did not show good agreement, because x-ray diffraction (XRD) profiles in the shock compressed state are not governed solely by density and temperature changes. XRD results are also influenced measurably by shock wave induced microstructural changes. Our results demonstrate that contributions from microstructural changes need to be incorporated and modeled in the theoretical analysis to use XRD measurements for reliable temperature determination in shock compressed solids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Sensitivity of Thermal Predictions to Uncertain Surface Tension Data in Laser Additive Manufacturing

To understand the process-microstructure relationships in additive manufacturing (AM), it is necessary to predict the solidification characteristics in the melt pool. This study investigates the influence of Marangoni driven fluid flow on the predicted melt pool geometry and solidification conditions using a continuum finite volume model. A calibrated laser absorptivity was determined by comparing the model predictions (neglecting fluid flow) against melt pool dimensions obtained from single laser melt experiments on a nickel super alloy 625 (IN625) plate. Using this calibrated efficiency, predicted melt pool geometries agree well with experiments across a range of process conditions. When fluid mechanics is considered, a surface tension gradient recommended for IN625 tends to overpredict the influence of convective heat transfer, but the use of an intermediate value reported from experimental measurements of a similar nickel super alloy produces excellent experimental agreement. Despite its significant effect on the melt pool geometry predictions, fluid flow was found to have a small effect on the predicted solidification conditions compared to processing conditions. We find that this result suggests that under certain circumstances, a model only considering conductive heat transfer is sufficient for approximating process-microstructure relationships in laser AM. Extending the model to multiple laser passes further showed that fluid flow also has a small effect on the solidification conditions compared to the transient variations in the process. Furthermore, limitations of the current model and areas of improvement, including uncertainties associated with the phenomenological model inputs are discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Material Discovery and Design Principles of Perovskite Oxides for Reversible Solid Oxide Cells (R-SOC)

Reversible solid oxide cells (R-SOCs) are highly efficient devices for energy conversion and storage, capable of operating for both hydrogen utilization and production. In fuel cell mode, an R-SOC consumes hydrogen or natural gas to generate electricity, while in electrolysis mode, it produces hydrogen from steam. The discover of new materials with rapid oxygen surface exchange kinetics and enduring stability is crucial for the economically viable commercialization of R-SOCs. To facilitate this pursuit, we conducted extensive Density Functional Theory (DFT) calculations and developed Machine Learning (ML) models to predict critical catalytic properties essential for R-SOCs, such as oxygen surface exchange/diffusivity, and area-specific resistance (ASR). BaCoxFeyZrzO3-d(BFCZ)(x+y+z=1) emerged as a promising family of electrode materials with high activity and stability, validated through systematic experimental study. Moreover, a robust numerical multiphysics model was developed to optimize materials and microstructure parameters, providing the ability to predict the performance of functional R-SOCs.

Liu, Jian↗

DOE OSTI2024

A Novel Approach to Investigate Thermal Protection Systems Materials

The Koo Research Group (KRG) at The University of Texas at Austin (UT) and KAI has specialized in “Ablation Research” for more than fifteen years. Recently, the group has developed several incredibly unique capabilities that can advance “Thermal Protection Systems (TPS) Materials Research & Development” using an integrated experimental and numerical approach. The paper aims to introduce the methodology KRG has developed to solve this challenging problem. It will discuss how the KRG develops “Process-Properties-Performance” relationships of novel TPS materials in a systematical approach using (a) processing and fabrication, (b) thermal characterization of properties, (c) aerothermal testing, (d) microstructures characterization and analysis, and (e) numerical modeling. Progress and challenges of this research will also be discussed.

Engineering↗

NASA NTRS1974

Oxidation behavior of TD-NiCr in a dynamic high temperature environment

The oxidation behavior of TD-NiCr has been studied in static and high-speed flowing air environments at 1100 and 1200 C. It has been found that the stable oxide morphologies formed on the specimens exposed to the static and dynamic environments were markedly different. The faceted crystal morphology characteristic of static oxidation was found to be unstable under high-temperature, high-speed flow conditions and was quickly replaced by a porous NiO 'mushroom' type structure. Also, it was found that the rate of formation of CrO3 from Cr2O3 was greatly enhanced by high gas velocity conditions. The stability of Cr2-O3 was found to be greatly improved by the presence of an outer NiO layer, even though the NiO layer was very porous. An oxidation model is proposed to explain the observed microstructures and overall oxidation behavior of TD-NiCr alloys.

Tenney, D. R.↗

NASA NTRS1983

Correlations Between Metallurgical Characterization Studies, Exploratory Mechanical Tests, and Continuum Mechanics Approaches to Constitutive Equations

Austenitic stainless steels, such as types 316 and 304, are widely used as pressure vessel materials in the temperature range of 425 to 650 C. Stainless steel specimens were tested to rupture at two different stress levels sigma and sigma 2 sigma 1 sigma 2) to establish the normal stain-time behavior. A subsequent test was performed in which the specimen was crept at the higher stress (sigma 1) to the beginning of the secondary stage of creep, presumed to be the strain/time conditions at which a steady state microstructure is developed, and then the stress was reduced to the lower level (sigma 2). The associated microstructure, and significance of this microstructure on the creep strain-hardening model for variable uniaxial loads were assesed and found to be consistent with the use of creep-recovery models at high stresses and temperatures and strain-hardening models at low stresses and tempertures.

Moteff, J.↗