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DOE OSTI2018

Optimization of Process Parameters for the Axial Distortion and Distortion Range During Die Quenching of a Spiral Bevel Gear

The strength of high-duty gears can be improved by carburizing and quenching processes. Quenching distortion is inevitable during the process, and it has direct effects on the precision of the gear. For spiral bevel gear with big diameter and small thickness, die quenching process is applied in the manufacturing to control the distortion in axial direction. Die quenching parameters must be optimized to minimize the distortion while considering non-uniformity of chemical compositions and loads. In this paper, material models of gear material (22CrMoH) built based on the phase transformation kinetics, static mechanical properties and phase transformation plasticity equations. Finite element analysis (FEA) models are conducted to study the whole die quenching process based on the production process. Die quenching experiments and testing of microstructures and distortions are conducted to verify the accuracy of the FEA models. The effects of loads and bottom die obliquity on the final distortion are studied to set the appropriate range and control distortion. The distortion was very sensitive to the bottom die obliquity and some part of load ranges. The distortion changes little when the load of inner die was in the range of 1.38-2.07 MPa and the load of outer die was in the range of 2.07-2.76 MPa. The distortion range is fitted the production requirements by setting the inclination angle of bottom die between 0.12° and 0.29°.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Anisotropy in the deep Earth

Not provided.Seismic anisotropy has been found in many regions of the Earth's interior. Its presence in the Earth's crust has been known since the 19th century, and is due in part to the alignment of anisotropic crystals in rocks, and in part to patterns in the distribution of fractures and pores. In the upper mantle, seismic anisotropy was discovered 50 years ago, and can be attributed for the most part, to the alignment of intrinsically anisotropic olivine crystals during large scale deformation associated with convection. There is some indication for anisotropy in the transition zone, particularly in the vicinity of subducted slabs. Here we focus on the deep Earth – the lower mantle and core, where anisotropy is not yet mapped in detail, nor is there consensus on its origin. Most of the lower mantle appears largely isotropic, except in the last 200–300 km, in the D" region, where evidence for seismic anisotropy has been accumulating since the late 1980s, mostly from shear wave splitting measurements. Recently, a picture has been emerging, where strong anisotropy is associated with high shear velocities at the edges of the large low shear velocity provinces (LLSVPs) in the central Pacific and under Africa. These observations are consistent with being due to the presence of highly anisotropic MgSiO3 post-perovskite crystals, aligned during the deformation of slabs impinging on the core-mantle boundary, and upwelling flow within the LLSVPs. In this report we also discuss mineral physics aspects such as ultrahigh pressure deformation experiments, first principles calculations to obtain information about elastic properties, and derivation of dislocation activity based on bonding characteristics. Polycrystal plasticity simulations can predict anisotropy but models are still highly idealized and neglect the complex microstructure of polyphase aggregates with strong and weak components. A promising direction for future progress in understanding the origin of seismic anisotropy in the deep mantle and its relation to global mantle circulation, is to link macroscopic information from seismology and microscopic information mineral physics through geodynamics modeling. Anisotropy in the inner core was proposed 30 years ago to explain faster P wave propagation along the direction of the Earth's axis of rotation as well as anomalous splitting of core sensitive free oscillations. There is still uncertainty about the origin of this anisotropy. In particular, it is difficult to explain its strength, based on known elastic properties of iron, as it would require almost perfect alignment of iron crystals. Indeed, the strongly anomalous P travel times observed on paths from the South Sandwich Islands to Alaska may or may not be due to inner core anisotropy, and will need to be explained before consensus can be reached on the strength of anisotropy in the inner core and its origin.

58 GEOSCIENCES↗

DOE OSTI2024

Role of interfaces on the mechanical response of accumulative roll bonded nanometallic laminates investigated via dislocation dynamics simulations

Unraveling the effects of continuous dislocation interactions with interfaces, particularly at the nanometer length scales, is key to a broader understanding of plasticity, to material design and to material certification. To this end, this work proposes a novel discrete dislocation dynamics-based model for dislocation interface interactions tracking the fate of residual dislocation on interfaces. This new approach is used to predict the impact of dislocation/interface reactions on the overall mechanical behavior of accumulative roll bonded nanometallic laminates. The framework considers the dynamic evolution of the interface concurrent with a large network of dislocations, thus, accounting for the local short and long range effects of the dislocations under the external boundary conditions. Specifically, this study focuses on two-phase Fe/Cu nanometallic laminates, and investigates the role of the underlying elastic and plastic contrast of the Fe and the Cu layers on the composite response of the material. Moreover, the role of initial microstructures, resulting from processing is also investigated. Subsequently, the model is used to examine the effect of layer thickness and interface orientation relationship on the residual stresses of the relaxed microstructure. The associated mechanical response of these laminates are compared when loaded under normal direction compression, as well as shear compression. Finally, this work predicts a dominant effect of the layer thickness, as compared to the interface orientation relationship, on the macroscopic response and on the residual stresses of these nanolaminates, while the local dislocation transmission propensity through the interface is significantly influenced by the corresponding orientation relationship.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Experimental verification of a crystal plasticity-based simulation framework for predicting microstructure and geometric shape changes: Application to bending and Taylor impact testing of Zr

This paper is concerned with experimental verification of a recently developed multi-scale simulation framework for plastic deformation of metallic materials from quasi-static to impact deformation conditions. The framework is a visco-plastic self-consistent (VPSC) polycrystalline model embedded in an implicit finite element method (FE-VPSC) to provide a microstructure-sensitive constitutive response at each material point. Each material point of the FEM model is a polycrystalline aggregate with crystallographic deformation mechanisms operating at the single crystal scale with their evolving activity based on a dislocation density-based hardening law and texture. Four beams and three cylinders machined in different orientations from a textured plate of high-purity zirconium are tested quasi-statically in 4-point bending and at speeds of 100 m/s, 170 m/s and 243 m/s during Taylor impact tests, respectively. The variation in dimensional changes resulting from different sample orientations in the plate with respect to loading directions is measured for each sample. Moreover, texture and twinning characterization is performed using electron backscattered diffraction (EBSD). The deformation processes and underlying evolution of microstructure are successfully simulated using the FE-VPSC framework. In doing so, the model parameters are optimized and validated across a broad range of strain rates and temperatures. Simulation results in terms of geometrical changes and microstructural evolution are compared with the experimental measurements. The model predicts anisotropic material flow resulting from the hard-to-deform crystallographic directions, the development of gradients in texture and twinning through the geometries, tension–compression asymmetry, as well as the extent of plasticity under impact.

42 ENGINEERING↗

DOE OSTI2024

Image-Based Digital Twin for Assessing the Coupled Electro-Chemo-Mechanical Behavior of Li-Ion Batteries

In energy storage materials, strong electrochemical-mechanical coupling and highly anisotropic material properties contribute to the formation and propagation of micro-cracking during charge/discharge cycling, resulting in reduced performance and service life. In this work, a digital twin is created to investigate the performance of a Li-ion battery cathode and simulate degradation accumulation. Pixel-based model construction is used to represent the complex material geometries from microstructural images supplied by the National Renewable Energy Laboratory (NREL). Because of the expected large deformation and crack opening, the reproducing kernel particle method (RKPM), a meshfree method with discretization at the image pixels, is used to approximate the field variables: electrostatic potential, concentration, and displacement. An interface modified reproducing kernel (IM-RK) is constructed by scaling a smooth kernel function with an interface-distance function to achieve strategic discontinuity types (i.e. weak discontinuities for strain discontinuities and strong discontinuities for cracks) and alleviate Gibbs oscillations near these transition zones. The discrete nature of the images' pixel points is employed throughout the model and approximation construction. The mechanical model is verified using an image-based microstructure under tensile loading. A transient electro-chemo-mechanical coupled simulation is performed to evaluate the potential micro-cracking induced degradation of the battery cathode material subjected to charge/discharge cycling.

battery degradation↗

DOE OSTI2019

Crystal Viscoplasticity Model of Molybdenum Including the Influence of Silicon in Solid Solution [Crystal Viscoplasticity Model of Mo Including the Influence of Si in Solid Solution]

Molybdenum (Mo)-based alloys offer higher temperature capability than nickel-based superalloys. The challenge of designing these alloys is tailoring the chemistry and microstructure to achieve high-temperature strength, creep and fatigue resistance, and oxidation resistance while maintaining lower-temperature ductility and damage tolerance. Structure-properties modeling tools can be used to identify optimum microstructures. However, one missing element in this tool set is a constitutive model for the more ductile α-Mo phase over the entire temperature range from room temperature to 1,400°C. A crystal viscoplasticity model is developed for α-Mo, including the influence of varying amounts of silicon (Si) in solid solution. As a result, the temperature, strain rate, and Si dependence of the deformation behavior needed to determine the model parameters are obtained from new compression experiments.

36 MATERIALS SCIENCE↗

DOE OSTI2018

An investigation of the microstructure and ductility of annealed cold-rolled tungsten

Tungsten is notoriously brittle metal at room temperature. Furthermore, contrary to most metals, plastic deformation increases ductility and recrystallization decreases ductility of tungsten. The fundamentals that govern this behavior have challenged academia and industry for decades. This paper focuses on understanding the controlling factors of ductility through a systematic investigation of the changes in microstructure and mechanical properties of cold-rolled tungsten that occur during annealing. Cold-rolled tungsten samples were annealed at temperatures up to 1400 °C, and mechanical testing and microstructural analysis was performed before and after annealing. Furthermore, a dislocation mobility model based on the Orowan equation was applied. The mechanisms of deformation are discussed within the context of deformed and annealed microstructures. The high fraction of low angle grain boundaries and high density of edge dislocations were found to be the most important factors for ductility. Although there were gradual changes in microstructure and mechanical properties, the ductility of cold-rolled tungsten was maintained up to 1300 °C. The material recrystallized when annealed above this temperature, had no ductility, and suffered brittle fracture. Microstructural characterizations of the as-rolled material revealed a typical BCC texture, with grains elongated in rolling direction and a large amount of edge dislocations and low angle grain boundaries. The level of texturing and the fraction of low angle grain boundaries diminished after recrystallization. It was found that, compared to the recrystallized material, as-rolled tungsten can accommodate over 7 orders of magnitude higher deformation velocity due to the high density of edge dislocations.

36 MATERIALS SCIENCE↗

NASA NTRS2022

Development of an Effective Finite-rate Oxidation Model for NuSil-coated Charred Carbon Preform Ablators

Recently, a detailed effective finite-rate surface chemistry model was developed for the oxidation of FiberForm [1] using the molecular beam experimental data of Poovathingal et al., [2]. FiberForm is the major building block of the thermal protection system (TPS) material Phenolic Impregnated Carbon Ablator (PICA), commonly used by NASA. The surface chemistry model consists of detailed surface reaction mechanisms such as adsorption, desorption, and several types of Langmuir-Hinshelwood (LH) reactions to characterize the oxygen-carbon interactions at the surface. This model provides excellent agreement with the experimental data for oxidation product compositions and corresponding translational energy distributions. Further, an effective oxidation model was constructed that captures the equivalent interaction of oxygen inside the microstructure (including multiple surface collisions) via a modified reactivity for a smooth wall boundary condition. This enables the use of this model directly into Computational Fluid Dynamics (CFD) codes and Material Response (MR) codes to accurately simulate the gas–surface interactions within FiberForm without using the detailed micro-structure. However, this effective model is valid only for the virgin FiberForm. As the TPS material undergoes ablation, the preform carbon burns and turns into char. In addition, PICA is also coated with a protective silicon coating called NuSil for the purpose of mitigating the spread of phenolic dust, and limit contamination during clean room operations. Fig. 1 shows a X-ray microtomography image of a charred NuSil-coated PICA. The NuSil layer introduces species containing silicon into the product mixture. Further, the reactivity of the carbon within the char layer is different from the virgin FiberForm as shown in Fig. 2. Recently a new set of molecular beam experiments were performed on this NuSil-coated TPS material [3] with the same type of oxygen beam used in the previous experiments. Using the latest experimental data, the previously developed effective model will be extended to account for the charred carbon as well as the NuSil coating. Finally, this new effective model with three phases – preform carbon, char, and NuSil; will be compared and validated against the experimental product compositions.

K Swaminathan Gopalan↗

DOE OSTI2020

Microcomputed X-Ray Tomographic Imaging and Image Processing for Microstructural Characterization of Explosives

Microstructural characterization of composite high explosives (HEs) has become increasingly important over the last several decades in association with the development of high fidelity mesoscale modeling and an improved understanding of ignition and detonation processes. HE microstructure influences not only typical material properties (e.g., thermal, mechanical) but also reactive behavior (e.g., shock sensitivity, detonation wave shape). A detailed nondestructive 3D examination of the microstructure has generally been limited to custom-engineered samples or surrogates due to poor contrast between the composite constituents. Highly loaded (>90 wt%) HE composites such as plastic-bonded explosives (PBX) are especially difficult. Here, we present efforts to improve measurement quality by using single and dual-energy microcomputed X-ray tomography and state-of-the-art image processing techniques to study a broad set of HE materials. Some materials, such as PBX 9502, exhibit suitable contrast and resolution for an automatic segmentation of the HE from the polymer binder and the voids. Other composite HEs had varying levels of success in segmentation. Post-processing techniques that used commercially available algorithms to improve the segmentation quality of PBX 9501 as well as zero-density defects such as cracks and voids could be easily segmented for all samples. Aspects of the materials that lend themselves well to this type of measurement are discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2022

A fractional model for anomalous diffusion with increased variability: Analysis, algorithms and applications to interface problems

Fractional equations have become the model of choice in several applications where heterogeneities at the microstructure result in anomalous diffusive behavior at the macroscale. Here, we introduce a new fractional operator characterized by a doubly-variable fractional order and possibly truncated interactions. Under certain conditions on the model parameters and on the regularity of the fractional order we show that the corresponding Poisson problem is well-posed. Additionally, we introduce a finite element discretization and describe an efficient implementation of the finite-element matrix assembly in the case of piecewise constant fractional order. Through several numerical tests, we illustrate the improved descriptive power of this new operator across media interfaces. Furthermore, we present one-dimensional and two-dimensional h-convergence results that show that the variable-order model has the same convergence behavior as the constant-order model.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2011

Physics-Based Design Tools for Lightweight Ceramic Composite Turbine Components with Durable Microstructures

Under the Supersonics Project of the NASA Fundamental Aeronautics Program, modeling and experimental efforts are underway to develop generic physics-based tools to better implement lightweight ceramic matrix composites into supersonic engine components and to assure sufficient durability for these components in the engine environment. These activities, which have a crosscutting aspect for other areas of the Fundamental Aero program, are focusing primarily on improving the multi-directional design strength and rupture strength of high-performance SiC/SiC composites by advanced fiber architecture design. This presentation discusses progress in tool development with particular focus on the use of 2.5D-woven architectures and state-of-the-art constituents for a generic un-cooled SiC/SiC low-pressure turbine blade.

DiCarlo, James A.↗

DOE OSTI2017

Dislocation loop formation in model FeCrAl alloys after neutron irradiation below 1 dpa

FeCrAl alloys with varying compositions and microstructures are under consideration for accident-tolerant fuel cladding, but limited details exist on dislocation loop formation and growth for this class of alloys under neutron irradiation. Four model FeCrAl alloys with chromium contents ranging from 10.01 to 17.51 wt % and alunimum contents of 4.78 to 2.93 wt % were neutron irradiated to doses of 0.3–0.8 displacements per atom (dpa) at temperatures of 335–355°C. On-zone STEM imaging revealed a mixed population of black dots and larger dislocation loops with either a/2< 111 > or a< 100 > Burgers vectors. Weak composition dependencies were observed and varied depending on whether the defect size, number density, or ratio of defect types was of interest. Here, the results were found to mirror those of previous studies on FeCrAl and FeCr alloys irradiated under similar conditions, although distinct differences exist.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Effect of magneto-mechanical synergism in the process-structure correlation in Fe–C alloys: A phase-field modeling approach

Applied magnetic fields can alter phase equilibria and kinetics in steels; however, quantitatively resolving how magnetic, chemical, and elastic driving forces jointly influence the microstructure remains challenging. We develop a quantitative magneto-mechanically coupled phase-field model for the Fe–C system that couples a CALPHAD-based chemical free energy with demagnetization-field magnetostatics and microelasticity. Here, the model reproduces single- and multi-particle evolution during the α → γ inverse transformation at 1023 K under external fields up to 20 T, including ellipsoidal morphologies observed experimentally at 8 T. Chemically driven growth is isotropic; a magnetic interaction introduces an anisotropic driving force that elongates γ precipitates along the field into ellipsoids, while elastic coherency promotes faceting, yielding elongated cuboidal or “brick-like” particles under combined magneto-elastic coupling. Growth kinetics increase with C content, and decrease with field strength and misfit strain. Multi-particle simulations reveal dipolar interaction-mediated coalescence for field-parallel neighbors and ripening for field-perpendicular neighbors. Incorporating field-dependent diffusivity from experiment slows kinetics as expected; a first-principles-motivated anisotropic diffusivity correction is estimated to be small (<2%). These results establish a process-structure link for magnetically assisted heat treatments of Fe–C alloys and provide guidance for microstructure control via chemo-magneto-mechanical synergism.

Magnetic field↗

DOE OSTI2017

Using snowflake surface-area-to-volume ratio to model and interpret snowfall triple-frequency radar signatures

Abstract. The snowflake microstructure determines the microwave scattering properties of individual snowflakes and has a strong impact on snowfall radar signatures. In this study, individual snowflakes are represented by collections of randomly distributed ice spheres where the size and number of the constituent ice spheres are specified by the snowflake mass and surface-area-to-volume ratio (SAV) and the bounding volume of each ice sphere collection is given by the snowflake maximum dimension. Radar backscatter cross sections for the ice sphere collections are calculated at X-, Ku-, Ka-, and W-band frequencies and then used to model triple-frequency radar signatures for exponential snowflake size distributions (SSDs). Additionally, snowflake complexity values obtained from high-resolution multi-view snowflake images are used as an indicator of snowflake SAV to derive snowfall triple-frequency radar signatures. The modeled snowfall triple-frequency radar signatures cover a wide range of triple-frequency signatures that were previously determined from radar reflectivity measurements and illustrate characteristic differences related to snow type, quantified through snowflake SAV, and snowflake size. The results show high sensitivity to snowflake SAV and SSD maximum size but are generally less affected by uncertainties in the parameterization of snowflake mass, indicating the importance of snowflake SAV for the interpretation of snowfall triple-frequency radar signatures.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2027

A multi-region approach for the analysis of porous materials and gas-solid reactions using USAXS-SAXS-WAXS: application to CaO carbonation

The reaction rate of gas-solid non-catalytic reactions is typically investigated using reactant conversion data over time and ex-situ measurements of the porous solid reactant textural properties; these data enable the experimental estimation of the initial intrinsic reaction rate, whereas the evolution of the textural properties and the reaction rate over time are evaluated theoretically using reaction models. In this work, a different methodology is presented, based on: a) in-situ time-resolved USAXS-SAXS-WAXS measurements of the solid sample, and b) a multi-region modeling approach; this methodology allows for the estimation of the textural properties and the intrinsic reaction rate at any time during the reaction. Referring to a reaction in which a solid product is obtained from a solid reactant and a gaseous reactant, the porous particle is described as consisting of several distinct regions with different microstructural properties, and both a gas-solid reaction model and a SAXS model are derived and applied to the carbonation of porous CaO. The proposed reaction model highlights the role of the inaccessible reactant and accurately predicts the solid reactant conversion versus time profile. The SAXS model accurately predicts the measured linear trends of the Porod invariant and of the pre-factor of the power law scattering profile versus CaO mass fraction; in the absence of chemical reactions, the proposed equations extend classical SAXS theory to porous materials containing macropores and nonporous solid phases in addition to standard nanoscale inhomogeneous regions.

CO2 solid sorbents↗

DOE OSTI2021

Phase-field model of precipitation processes with coherency loss

A phase-field model is proposed to simulate coherency loss coupled with microstructure evolution. A special field variable is employed to describe the degree of coherency loss of each particle and its evolution is governed by a Ginzburg-Landau type kinetic equation. For the sake of computational efficiency, a flood-fill algorithm is introduced that can drastically reduce the required number of field variables, which allows the model to efficiently simulate a large number of particles sufficient for characterizing their statistical features during Ostwald ripening. The model can incorporate size dependence of coherency loss, metastability of coherent particles, and effectively incorporate the underlying mechanisms of coherency loss by introducing a so-called differential energy criterion. The model is applied to simulate coarsening of Al 3 Sc precipitates in aluminum alloy and comprehensively compared with experiments. Our results clearly show how the particle size distribution is changed during coherency loss and affects the coarsening rate.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Morphology selection in dealloying: A phase field study of the coupling among kinetic mechanisms

A phase field model is used to investigate how the corrosion rate and morphology of a dealloying metal is controlled by the kinetic rates of bulk solid diffusion, interfacial diffusivity, and interface dissolution. A specific focus is investigating the manner by which variations in these kinetic parameters synergistically influence the onset of a morphological instability at the solid-liquid interface, which is known to precede rapid dealloying corrosion towards highly topologically complex structures such as bicontinuous porous solids. This work demonstrates that this instability can be suppressed by either an increase of interdiffusion in the solid alloy, or by a decreasing rate of dissolution at the solid-liquid interface. When the instability is suppressed, the result is a relatively planar, passivated dealloying front. Importantly, however, coupled changes in kinetic parameters can also promote the morphological instability and sustain fine-scale ligament and pore formation. Finally, the relevance of the solid-liquid interfacial diffusion for determining the rate of dealloying and ligament formation is highlighted. By elucidating the mechanistic influence of bulk and interfacial kinetic factors on the dealloyed morphology, this work helps to rationalize the contrasting morphologies observed in various dealloying systems.

Diffusion↗

DOE OSTI2024

Predicting Mechanical Properties from Microstructure Images in Fiber-Reinforced Polymers Using Convolutional Neural Networks

Evaluating the mechanical response of fiber-reinforced composites can be extremely time-consuming and expensive. Machine learning (ML) techniques offer a means for faster predictions via models trained on existing input–output pairs and have exhibited success in composite research. This paper explores a fully convolutional neural network modified from StressNet, which was originally used for linear elastic materials, and extended here for a non-linear finite element (FE) simulation to predict the stress field in 2D slices of segmented tomography images of a fiber-reinforced polymer specimen. The network was trained and evaluated on data generated from the FE simulations of the exact microstructure. The testing results show that the trained network accurately captures the characteristics of the stress distribution, especially on fibers, solely from the segmented microstructure images. The trained model can make predictions within seconds in a single forward pass on an ordinary laptop, given the input microstructure, compared to 92.5 h to run the full FE simulation on a high-performance computing cluster. These results show promise in using ML techniques to conduct fast structural analysis for fiber-reinforced composites and suggest a corollary that the trained model can be used to identify the location of potential damage sites in fiber-reinforced polymers.

Sun, Yixuan (ORCID:0000000311093380)↗