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At least 703 records · Page 39

Insight into the Competitive Adsorption Behavior of Polymer Chains in Silica Nanopores by Small-Angle Neutron Scattering

Processive hydrogenolysis catalysts, in which a metal nanoparticle (e.g., Pt) embedded at the bottom of a cylindrical silica nanopore can repeatedly cleave polymer chains and produce value-added hydrocarbon products, offer a potential solution for billions of tons of waste plastics. As the chain stays longer near the Pt catalysts, it would have a higher chance of getting cut, and therefore the molecular weight distribution of the product could be affected by the adsorption behavior of virgin chains (long polymers) versus cleaved chains (short polymers) into the nanopores. Further, this work reports a model study to understand the competitive adsorption behavior of the two different molecular weight polymers that are mixed, mimicking the reaction medium in the intermediate stage of the catalytic reaction. This study employs small-angle neutron scattering (SANS), which takes advantage of contrast differences between hydrogenous and deuterated polystyrenes to experimentally observe the relative composition of the two polymers in the silica nanopores. Our results reveal preferential adsorption of longer chains in the silica nanopores, which is consistent with the theoretical prediction in the literature for the case of the enthalpic attraction between polymers and pore walls.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Constitutive modeling for isotropic materials (HOST)

The results of the first year of work on a program to validate unified constitutive models for isotropic materials utilized in high temperature regions of gas turbine engines and to demonstrate their usefulness in computing stress-strain-time-temperature histories in complex three-dimensional structural components. The unified theories combine all inelastic strain-rate components in a single term avoiding, for example, treating plasticity and creep as separate response phenomena. An extensive review of existing unified theories is given and numerical methods for integrating these stiff time-temperature-dependent constitutive equations are discussed. Two particular models, those developed by Bodner and Partom and by Walker, were selected for more detailed development and evaluation against experimental tensile, creep and cyclic strain tests on specimens of a cast nickel base alloy, B19000+Hf. Initial results comparing computed and test results for tensile and cyclic straining for temperature from ambient to 982 C and strain rates from 10(exp-7) 10(exp-3) s(exp-1) are given. Some preliminary date correlations are presented also for highly non-proportional biaxial loading which demonstrate an increase in biaxial cyclic hardening rate over uniaxial or proportional loading conditions. Initial work has begun on the implementation of both constitutive models in the MARC finite element computer code.

Lindholm, Ulric S.↗

Meshfree simulation and experimental validation of extreme thermomechanical conditions in friction stir extrusion

Abstract Friction stir extrusion (FSE) is a novel solid-phase processing technique that consolidates and extrudes metal powders, flakes, chips, or billets into high-performance parts by plastic deformation, which has the potential to save substantial processing time and energy. Currently, most studies on FSE are experimental and only a few numerical models have been developed to explain and predict the complex physics of the process. In this work, a meshfree simulation framework based on smoothed particle hydrodynamics (SPH) was developed for FSE. Unlike traditional grid-based methods, SPH is a Lagrangian particle-based method that can handle severe material deformations, capture moving interfaces and surfaces, and monitor the field variable histories explicitly without complicated tracking schemes. These aspects of SPH make it attractive for the FSE process, where in situ evolution of field variables is difficult to observe experimentally. To this end, a 3-D, fully thermomechanically coupled SPH model was developed to simulate the FSE of aluminum wires. The developed model was thoroughly validated by comparing the numerically predicted material flow, strain, temperature history, and extrusion force with experimental results for a certain set of process parameters. The validated SPH model can serve as an effective tool to predict and better understand the extreme thermomechanical conditions during the FSE process.

99 GENERAL AND MISCELLANEOUS↗

Simulated lightning strike investigation of CFRP comprising a novel Polyaniline/Phenol based electrically conductive resin matrix

Traditional carbon fiber reinforced plastics (CFRPs) have been reported to exhibit lower electrical conductivity in the through-thickness direction, and have since paved the path for developing new resin systems to improve the through-thickness electrical conductivity and functionality of CFRP laminates. This work designs and investigates a novel Polyaniline (PANI)/Phenol resin, which possesses high electrical conductivity and mechanical strength. The CFRP manufactured by this PANI/Phenol resin with an addition of up to (~23.30%) phenol resulted in 0.6 S/cm through-thickness conductivity and demonstrated flexural strength and modulus values of 477 MPa and 59.2 GPa, respectively. We further evaluate the effectiveness of lightning strike protection of PANI/Phenol-based conductive CFRP laminates with a simulated lightning strike test. In essence, this research reports on PANI/Phenol-based CFRP's effectiveness as a material for lightning suppression without applying traditional metal-based lightning strike protection (LSP) systems.

36 MATERIALS SCIENCE↗

Effects of Zr addition on lattice strains and electronic structures of NbTaTiV high-entropy alloy

We report the room-temperature (RT) deformation behavior for two single-phase body-centered-cubic (BCC) refractory high-entropy alloys (RHEAs), NbTaTiV and NbTaTiVZr, has been comprehensively investigated via in-situ neutron-diffraction experiments. Our work shows that the addition of Zr leads to the transition of mechanical response from ductile to brittle behavior. The results of lattice-strain evolutions obtained from in-situ neutron diffraction for the ductile NbTaTiV RHEA exhibit atypical plastic-deformation behavior, i.e., the reduced plasticanisotropic deformation, leading to an even distribution of the applied stress amongst the grains with different orientations rather than forming stress concentrations in {200}-oriented grains during plastic-deformation. Density functional theory (DFT) analysis shows that NbTaTiVZr has a lower electron density at the Fermi level, larger lattice distortion, and stronger charge transfer, as compared to NbTaTiV, suggesting higher strength and lower ductility in NbTaTiVZr, which are consistent with the current experimental results.

36 MATERIALS SCIENCE↗

Boost of the Bio-memristor Performance for Artificial Electronic Synapses by Surface Reconstruction

Biomaterial-based memristors (bio-memristors) are often adopted to emulate biological synapse functions and applied to construct neural computing networks in brain-inspired chip systems. However, the randomness of conductive filament formation in bio-memristors inhibits their switching performance by causing the dispersion of the device-switching parameters. In this case, a facile porous silk fibroin (p-SF) memristor was obtained through a protein surface reconstruction strategy, in which the size of the hole can be adjusted by the density of hybrid nanoseeds. Here, the porous SF memristors exhibit greatly enhanced electrical characteristics, including uniform I-V cycles, centralized distribution of the switching voltages, and both high and low resistances, compared to devices without pores. The results of three-dimensional (3D) simulations based on classical density functional theory (cDFT) suggest that the reconstructed pores in the SF layers guide the formation and fracture of Ag filaments under an electric field and enhance the overall conductivity by separating Ag + ion and electron diffusion pathways. Ag + ions are predicted to preferentially diffuse through pores, whereas electrons diffuse through the SF network. Interestingly, the device conductance can be bidirectionally modulated gradually by positive and negative voltages, can faithfully simulate short-term and long-term plasticity, and can even realize the triplet-spike-timing-dependent plasticity (triplet-STDP) rule, which can be used for pattern recognition in biological systems. The simulation results reveal that a memristor network of this type has an accuracy of ~95.78% in memory learning and the capability of pattern learning. This work provides a facile technology route to improve the performance of bionic-material memristors.

36 MATERIALS SCIENCE↗

Tensile deformation behavior of twist grain boundaries in CoCrFeMnNi high entropy alloy bicrystals

High entropy alloys (HEA) are a class of materials that consist of multiple elemental species in similar concentrations. The use of elements in far from dilute concentrations introduces a multi-dimensional composition design space by which the properties of metallic systems can be tailored. While the mechanical behavior of HEAs has been the subject of active research recently, the role of grain boundaries (GBs) in their deformation behavior remains poorly understood. Motivated by recent experiments on HEAs demonstrating that GBs act as nucleation sites for deformation twins, herein, we leverage atomistic simulations to construct a series of equiatomic CoCrFeMnNi HEA bicrystals with $\langle 110 \rangle$ and $\langle 111 \rangle$ symmetric twist GBs and examine their tensile behavior and underlying deformation mechanisms at 77 K. Simulation results reveal that plastic deformation proceeds by the nucleation of partial dislocations from GBs, which then grow with further loading by bowing into the bulk crystals leaving behind stacking faults. Variations in the nucleation stress exist as function of GB character, defined in this work by the twist angle. Our results provide future avenues to explore GBs as a microstructure design tool to develop HEAs with tailored properties.

36 MATERIALS SCIENCE↗

Process Model for Friction Stir Welding

Friction stir welding (FSW) is a relatively new process being applied for joining of metal alloys. The process was initially developed by The Welding Institute (TWI) in Cambridge, UK. The FSW process is being investigated at NASA/MSEC as a repair/initial weld procedure for fabrication of the super-light-weight aluminum-lithium shuttle external tank. The FSW investigations at MSFC were conducted on a horizontal mill to produce butt welds of flat plate material. The weldment plates are butted together and fixed to a backing plate on the mill bed. A pin tool is placed into the tool holder of the mill spindle and rotated at approximately 400 rpm. The pin tool is then plunged into the plates such that the center of the probe lies at, one end of the line of contact, between the plates and the shoulder of the pin tool penetrates the top surface of the weldment. The weld is produced by traversing the tool along the line of contact between the plates. A lead angle allows the leading edge of the shoulder to remain above the top surface of the plate. The work presented here is the first attempt at modeling a complex phenomenon. The mechanical aspects of conducting the weld process are easily defined and the process itself is controlled by relatively few input parameters. However, in the region of the weld, plasticizing and forging of the parent material occurs. These are difficult processes to model. The model presented here addresses only variations in the radial dimension outward from the pin tool axis. Examinations of the grain structure of the weld reveal that a considerable amount of material deformation also occurs in the direction parallel to the pin tool axis of rotation, through the material thickness. In addition, measurements of the axial load on the pin tool demonstrate that the forging affect of the pin tool shoulder is an important process phenomenon. Therefore, the model needs to be expanded to account for the deformations through the material thickness and the forging affect of the shoulder. The energy balance at the boundary of the plastic region with the environment required that energy flow away from the boundary in both radial directions. One resolution to this problem may be to introduce a time dependency into the process model, allowing the energy flow to oscillate across this boundary. Finally, experimental measurements are needed to verify the concepts used here and to aid in improving the model.

Adams, Glynn↗

Comparing theoretical predictions of radiation-free velocities of edge dislocations to molecular dynamics simulations

Transonic defect motion is of interest for high strain-rate plastic deformation as well as for crack propagation. Ever since Eshelby's 1949 prediction [J. D. Eshelby, Proc. Phys. Soc. A 62, 307 (1949)] in the isotropic limit of a “radiation-free” transonic velocity $v$ RF = $\sqrt{2}$c T , where shock waves are absent, there has been speculation about the significance of radiation-free velocities (if they truly exist) for defect mobility. Here, in this work, we argue that they do not play any significant role in dislocation dynamics in metals, based on comparing theoretical predictions of radiation-free velocities for transonic edge dislocations with molecular dynamics simulations for two face-centered cubic metals: Ag, where theory predicts radiation-free states, and Cu, where it does not.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Microstructure-sensitive modeling of high temperature creep in grade-91 alloy

Predicting the effects of microstructure on high-temperature creep responses of steel components is critical to minimize the risks of failure and maximize economic viability in the energy sector. In this research, a recently developed advanced mechanistic constitutive model is employed to study the effect of microstructure on the creep responses and to rationalize experimentally reported variability in the performances of grade-91 alloy. Hundreds of experimental creep tests from the literature are used to assess the predictability of the model. The model proposed is shown to accurately predict the steady-state creep rates and also the less commonly considered, yet important, primary-to-secondary transients for a wide range of creep conditions. Further, the model is capable of extrapolating the creep response of grade 91 alloy even outside of the calibration regime. Using this model, the roles of initial microstructure described in terms of grain size, dislocation density, and precipitate content, on the creep responses are investigated. The effect of initial microstructure on the steady-state creep rates and creep-strain is found to vary with stress and temperature. Grain size plays a significant role in the low-stress creep, where the diffusional creep is dominant. On the other hand, the effects of dislocation densities and precipitate content are significant in the dislocation-plasticity-dominated high-stress and temperature regimes. Furthermore, by comparing model predictions against a large experimental creep database, it is found that variability in the creep responses can be rationalized on the basis of differences in the initial microstructure. Overall, this work provides a robust pathway for microstructure-aware engineering design, verification, and validation of metallic components for energy applications.

36 MATERIALS SCIENCE↗

Grain size effects on slip band development

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

36 MATERIALS SCIENCE↗

Soft Coiled Pneumatic Actuator with Integrated Length-Sensing Function for Feedback Control

SPIRA Coil actuators are formed from thin sheets of PET plastic laminated into a coil shape that unfurls like a “party horn” when inflated, while many soft actuators require large pressures to create only modest strains, SPIRA Coils can easily be designed and fabricated to extend over dramatic distances with relatively low working pressures. Internal metalized PET strips separate in the extended portion of the actuator, creating an electrical circuit with a resistance that corresponds to the actuator length. This paper presents and experimentally validates easy-to-use design models for the actuators’ self-retracting spring stiffness, its pneumatic extension force, and its internal length-sensing electrical resistance. Testing of the self-sensing capabilities demonstrates that the embedded sensor can be used to determine the actuator length with virtually no hysteresis. Feedback control with the resistance-based sensing resulted in length-control errors within 5% of the extended actuator length (i.e., 3 cm of 60 cm).

Greenwood, Jacob R. (ORCID:0000000310897854)↗

Effect of Temperature on the Deformation Behavior of B2 Austenite in a Polycrystalline Ni49.9Ti50.1 (at.Percent) Shape Memory Alloy

Superelasticity in austenitic B2-NiTi is of great technical interest and has been studied in the past by several researchers [1]. However, investigation of temperature dependent deformation in B2-NiTi is equally important since competing mechanisms of stress-induced martensite (SIM), retained martensite, plastic and deformation twinning can lead to unusual mechanical behaviors. Identification of the role of various mechanisms contributing to the overall deformation response of B2-NiTi is imperative to understanding and maturing SMA-enabled technologies. Thus, the objective of this work was to study the deformation of polycrystalline Ni49.9Ti50.1 (at. %) above A(sub f) (105 C) in the B2 state at temperatures between 165-440 C, and generate a B2 deformation map showing active deformation mechanisms in different temperature-stress regimes.

Garg, A.↗

Non-Magnetic, Tough, Corrosion- and Wear-Resistant Knives From Bulk Metallic Glasses and Composites

Quality knives are typically fabricated from high-strength steel alloys. Depending on the application, there are different requirements for mechanical and physical properties that cause problems for steel alloys. For example, diver's knives are generally used in salt water, which causes rust in steel knives. Titanium diver's knives are a popular alternative due to their salt water corrosion resistance, but are too soft to maintain a sharp cutting edge. Steel knives are also magnetic, which is undesirable for military applications where the knives are used as a tactical tool for diffusing magnetic mines. Steel is also significantly denser than titanium (8 g/cu cm vs. 4.5 g/cu cm), which results in heavier knives for the same size. Steel is hard and wear-resistant, compared with titanium, and can keep a sharp edge during service. A major drawback of both steel and titanium knives is that they must be ground or machined into the final knife shape from a billet. Since most knives have a mirrored surface and a complex shape, manufacturing them is complex. It would be more desirable if the knife could be cast into a net or near-net shape in a single step. The solution to the deficiencies of titanium, steel, and ceramic knives is to fabricate them using bulk metallic glasses (or composites). These alloys can be cast into net or near-net shaped knives with a combination of properties that exceed both titanium and steel. A commercially viable BMG (bulk metallic glass) or composite knife is one that exhibits one or all of the following properties: It is based on titanium, has a self-sharpening edge, can retain an edge during service, is hard, is non-magnetic, is corrosion-resistant against a variety of corrosive environments, is tough (to allow for prying), can be cast into a net-shape with a mirror finish and a complex shape, has excellent wear resistance, and is low-density. These properties can be achieved in BMG and composites through alloy chemistry and processing. For each desired property for knife fabrication and performance, there is an alloy development strategy that optimizes behavior. Although BMG knives have been demonstrated as far back as 1995, they never found commercial success because they had to be ground (which presented problems because the alloys contained beryllium), they weren't low cost (because they weren't cast to a net-shape), they were brittle (because they were made with a low-quality commercial material), and they had extremely poor corrosion resistance (because corrosion was not well-understood in these materials). Ultimately, these shortcomings prevented the widespread commercialization. In the current work, the inventors have applied more than a decade of research on BMGs from Caltech and JPL to develop a better understanding of how to make BMG knives that exhibit an optimal combination of properties, processing and cost. Alloys have been developed based in titanium (and other metals), that exhibit high toughness, high hardness, excellent corrosion resistance, no ferromagnetism, edge-retaining selfsharpening, and the ability to be cast like a plastic using commercially available casting techniques (currently used by commercial companies such as Liquidmetal Technologies and Visser Precision Casting). The inventors argue that depending on the application (diving, military, tactical, utility, etc.) there is an optimal combination of design and alloy composition. Moreover, with new casting technologies not available at the inception of these materials, net-shaped knives can be cast into complex shapes that require no aftermarket forming, except for sharpening using water-cooled polishing wheel. These combinations of discoveries seek to make low-cost BMG knives commercially viable products that have no equal among metal or ceramic knives. Current work at JPL focuses on net-shape casting of these alloys and testing their mechanical properties versus commercially available knives to demonstrate their benefits.

Hoffman, Douglas C.↗

Accounting for the effect of dislocation climb-mediated flow on the anisotropy and texture evolution of Mg alloy, AZ31B

The current study explores the role that dislocation climb has in mediating plasticity a Mg alloy at moderately elevated temperatures. Interrupted tensile tests were performed on samples of Mg alloy, AZ31B, sheet in the O temper condition over a range of strain rates (10 -5 to 10 -1 s -1 ) and temperatures (20–350°C) along the rolling and transverse directions. Experimental measurements of the resulting strain anisotropy and texture evolution were used as constraints during a parametric study employing a new crystal plasticity model (VPSC-CLIMB), which explicitly accounts for the kinematics of dislocation climb. The results reveal that the climb of basal (a) dislocations is not only important for dislocation recovery, but also demonstrate that climb accommodates a significant fraction of the strain in conditions where a power-law creep-type constitutive response prevails. This work does not discredit the notion that non-basal slip of (a) and (c+a) dislocations is important over a wide range of temperatures and strain rates. However, it demonstrates that the activation of dislocation climb as the mechanistic change within the power law regime provides an explanation for a wide range of observations, including the simultaneous reduction in strain anisotropy, slowed texture evolution, and rapid increase in strain rate sensitivity. Finally, it is hypothesized that these conclusions may even apply to cases in which grain boundary sliding and/or dynamic recrystallization are observed.

36 MATERIALS SCIENCE↗

The influence of crack closure and elasto-plastic flow on the bending of a cracked plate

The influence of crack closure and elastoplastic flow on the bending behavior of thin cracked plates is investigated using an incremental elastoplastic plate bending finite element computer program. The finite element program was developed using assumptions consistent with Kirchhoff fourth-order plate theory while the material property treatment permits general isotropic work hardening with local elastic unloading. This technique is applied to the problem of a large centrally through cracked plate subject to remote circular bending. Comparison is drawn between two cases of the bending problem. The first neglects the possibility of crack face interference with bending, and the second includes a kinematic prohibition against the crack face from passing through the symmetry plane. Results are reported which isolate the effects of elastoplastic flow and crack closure.

Jones, D. P.↗

A Parametric, Data-Driven, Non-Intrusive Reduced-Order Model Framework for Crystal Plasticity Simulations of Voids

The influence of the internal structure at micrometer length scales on the deformation of polycrystalline materials can be effectively captured using crystal plasticity finite element methods (CPFEM). However, the complexity and nonlinearity of the deformation equations CPFEM solves demand significant computational power and resources to achieve accurate predictions, limiting its broader application. To address this challenge, we have identified a reduced-order representation of the complex data in order to establish a computationally efficient reduced-order models (ROM) and drastically reduce the computational expense of CPFEM. Specifically, in this work, we developed a parametric, data-driven, and non-intrusive ROM framework for CPFEM using proper orthogonal decomposition (POD) and sparse variational Gaussian process (SVGP) regression for single-crystal microstructures under tensile loading conditions. The developed protocol enables one to compress field into a latent/low-dimensional space described by principal component analysis (PCA) via the singular value decomposition (SVD) algorithm. As a result, the high-dimensional data are reduced to a significantly smaller amount of dimensions with POD bases and POD coefficients. Furthermore, we deployed an ensemble of SVGPs—extended from the classical Gaussian process (GP) regression for scalability and handling big data—in a massively parallel manner to train and predict latent POD coefficients using known POD bases from a set of previously obtained simulations results. Lastly, using the predicted POD coefficients, we reconstructed the full-field results and showed reasonable agreement compared with the true values obtained from running CPFEM. The developed framework is validated with a set of CPFEM simulations of a single embedded void in single-crystal aluminum alloy. While the framework is broadly applicable, this work specifically focuses on single-crystal microstructures, a single load case (e.g., tensile), and a specific void geometry (spherical).

Anisotropy↗

Simulated effects of sample size and grain neighborhood on the modeling of extreme value fatigue response

Assessing the size of representative volume elements (RVEs) for fatigue-related applications is challenging. A RVE relevant to random microstructure requires a volume of material that is sufficiently large to capture the grain/phase heterogeneity that captures all statistical moments of the distribution of the driving force for fatigue crack formation at “hot spot” grains. Consequently, the large size of a microstructure RVE required to study fatigue phenomena is largely computationally intractable and difficult to explore. A more realistic objective in this work is to systematically study, as a function of the size of a statistical sample of microstructure, trends towards convergence of the simulated distribution of driving force for fatigue crack formation. Our present work accordingly leverages the recently developed open-source PRISMS-Fatigue framework to examine the trends in convergence of extreme value distributions (EVD) of Fatigue Indicator Parameters (FIPs) in progressively larger polycrystalline microstructure realizations of FCC Al alloy 7075-T6 using crystal plasticity finite element method simulations. The results are compared to the traditional method in which ensembles of statistical volume elements (SVEs) are simulated to build up statistics intended to approximate those associated with a larger volume of material. The convergence of EVDs with increase of size of a SVE of microstructure is closely related to the extent of grain nearest neighbor (NN) interactions. Accordingly, the sensitivity of the local micromechanical response at hot spot grains is quantitatively investigated by systematically varying the orientations of NN grains. Results indicate that SVEs with cubic crystallographic texture tend towards convergence of the EVD of FIPs with tens of thousands of grains while the random and rolled textures require larger volumes. Simple relationships based on microstructure parameters (e.g., Schmid Factor, grain size, NN misorientation) do not completely correlate to fatigue hot spot grains. Finally, the sensitivity of the extreme value fatigue response at hot spot grains extends to the 3rd NN when a single neighborhood grain orientation is altered.

36 MATERIALS SCIENCE↗