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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Probing the Effect of Hydrogen on Elastic Properties and Plastic Deformation in Nickel Using Nanoindentation and Ultrasonic Methods

Hydrogen effects on small-volume plasticity and elastic stiffness constants are investigated with nanoindentation of Ni-201 and sonic velocity measurements of bulk Ni single crystals. Elastic modulus of Ni-201, calculated from indentation data, decreases ~22% after hydrogen charging. This substantial decrease is independently confirmed by sonic velocity measurements of Ni single crystals; c 44 decreases ~20% after hydrogen exposure. Furthermore, clear hydrogen-deformation interactions are observed. The maximum shear stress required to nucleate dislocations in hydrogen-charged Ni-201 is markedly lower than in as-annealed material, driven by hydrogen-reduced shear modulus. Additionally, a larger number of depth excursions are detected prior to general yielding in hydrogen-charged material, suggesting cross-slip restriction. Together, these data reveal direct correlation between hydrogen-affected elastic properties and plastic deformation in Ni alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2022

What Can Plastic Flow Fields Tell Us About Heat Sources in Deformation Processing?

We characterize primary (shape-change) and secondary (friction) deformation, and associated temperature fields, in metal cutting and forming processes, using in situ imaging and simulation. The experimental configurations enable access to the deformation zones and die contact-interfaces, for measuring deformation, temperature, and frictional drag. Infra-red thermography reveals that the plastic strain-rate field is an excellent proxy for the deformation-induced heat sources. Both spatially confined and diffuse strain-rate fields occur, depending on the initial workpiece deformation state. When the strain rate is confined, as in pre-hardened material, the temperature modeling is much simplified, as the heat source is also now localized. However complex, microstructure-driven deformation modes, like sinuous flow in annealed metals, result in spatially diffuse strain-rate and body heat sources, more challenging to analyze. Furthermore, our unified measurements should be of value for accurately estimating the fraction of plastic dissipation that is converted into heat in large-strain deformation processes.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Uncertainty Quantification Framework for Predicting Material Response with Large Number of Parameters: Application to Creep Prediction in Ferritic-Martensitic Steels Using Combined Crystal Plasticity and Grain Boundary Models

This paper presents an uncertainty quantification (UQ) framework for the physics-based model prediction of material response with a large number of parameters. The application problem presented in this work is that of predicting creep in Grade 91 steel at 600°C. The material response is defined with a physically based microstructural model with constitutive equations emulating several observed phenomena in Grade 91 and embodied into an explicit geometry mesoscale finite element model for prior austenite grains and grain boundaries. Creep within the grains and in grain boundaries are represented by crystal plasticity for dislocation motion and a physics-based model for cavity growth and nucleation, respectively. The creep behavior of this material is influenced by several parameters, some of which have a wide range of variation based on experimental data. UQ combined with microstructural modeling can discover the core microstructural causes of experimental variability, leading to improved materials with lower variability in critical long-term material properties. In this study, we investigate the model's uncertainty to identify material properties that may be modified during production to increase creep life and analyze different components of the crystal plasticity model for improvements. For this purpose, a quantity of interest is defined as time to minimum creep rate, which correlates well to the creep failure of the material. A deep neural network model was trained and validated to be used as a surrogate for the finite element model. Then, a variance-based sensitivity analysis is performed on the surrogate model to find the Sobol indices of the input parameters in respect to the output quantity of interest. The Sobol indices are used to reduce the dimensionality of the model. Generalized polynomial chaos expansion is used on the reduced basis models to propagate the uncertainty from the input parameters to the quantity of interest using the deep neural network surrogate model. These results are benchmarked against uncertainty propagation using Monte Carlo simulations. In conclusion, the UQ performed through the reduced basis model captures almost all the uncertainty in the model with significantly fewer simulations, making it possible to perform the UQ directly via simulations with the finite element model rather than surrogate machine-learned models.

36 MATERIALS SCIENCE↗
DOE OSTI2016

On capturing the grain-scale elastic and plastic anisotropy of alpha-Ti with spherical nanoindentation and electron back-scattered diffraction

Here, spherical nanoindentation combined with electron back-scattered diffraction has been employed to characterize the grain-scale elastic and plastic anisotropy of single crystal alpha-Ti of two different compositions (in two different titanium alloys). Data analyses protocols needed to reliably extract the desired properties of interest are extended and demonstrated in this paper. Specifically, the grain-scale mechanical response is extracted in the form of indentation stress-strain curves for commercially pure (CP-Ti) alpha-Ti and alloyed (Ti-64) titanium from measurements on polycrystalline samples. The results are compared with responses of single crystals and nanoindentation tests (hardness and modulus) from the literature, and the measured indentation moduli are validated using crystal-elastic finite element simulations. The results obtained in this study show that (i) it is possible to characterize reliably the elastic and plastic anisotropy of alpha-Ti (hcp) of varying alloying contents with spherical nanoindentation stress-strain curves, (ii) the indentation modulus of alpha-Ti-64 is 5–10% less than CP-Ti, and (iii) the indentation yield strength of alpha-Ti-64 is 50–80% higher than CP-Ti.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Temperature-dependent micromechanical behavior of medium-Mn transformation-induced-plasticity steel studied by in situ synchrotron X-ray diffraction

The temperature-dependent micromechanical behavior of medium-Mn transformation-induced-plasticity (TRIP) steel with a nominal chemical composition of Fe-0.1C-10Mn-2Al (mass%) fabricated by intercritical annealing 650 ºC for 1 h after cold-rolling, was investigated using in situ high-energy X-ray diffraction (HE-XRD) with uniaxial tensile tests at temperatures of 100, 25 and -50 ºC. We find that as the deformation temperature decreases, the Luders strain decreases and more austenite transforms to martensite during Luders band propagation. The Luders bands are associated with sudden changes of lattice strain in austenite. At 100 ºC, austenite is too stable to transform to martensite, resulting in limited work-hardening capability and a relatively low strain to failure. At 25 ºC, the austenite is found to transform in bursts during applied loading. These transformations correlate with stepwise peak broadening in the austenite phase and are attributed to Portevin-Le Chatelier (PLC) band propagation. At -50 ºC, we then observe a more intense TRIP effect which suppresses PLC band formation and leads to a high ultimate tensile strength. In addition to the TRIP effect, we find that work hardening in the deformation-induced martensite phase plays an important role in the plastic stability at low temperature, by accommodating stress compatibility between grains and phases. Our studies provide the first direct experimental evidence for the existence of large stress concentrations in the austenite phase near the Luders band propagation front. These observations help to deepen understanding of the complex temperature-dependent micromechanical behaviors of advanced medium-Mn TRIP steels.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Plastic deformation of single crystals of the equiatomic Cr-Mn-Fe-Co-Ni high-entropy alloy in tension and compression from 10 K to 1273 K

In this report the plastic deformation behavior of single crystals of the quinary, equiatomic Cr-Mn-Fe-Co-Ni high-entropy alloy (HEA) with the face-centered cubic structure has been investigated in tension and compression as a function of crystal orientation and temperature from 10 K to 1373 K. The critical resolved shear stress (CRSS) for {111}<110> slip at room temperature is 42-45 MPa. It does not depend much on crystal orientation (i.e., the Schmid law holds true) and the sense (tension vs. compression) of the applied load. The CRSS for {111}<110> slip increases with the decrease in temperature, without showing any significant inertia effects at cryogenic temperatures below 77 K. Extrapolation from the measured yield stresses down to 10 K yields a CRSS value at 0 K of 168 MPa. At cryogenic temperatures, the measured strain-rate sensitivity of flow stress is consistent with a very small activation volume. The concept of stress equivalence holds true both for the temperature dependence of CRSS and the stress dependence of activation volume, indicating that solid-solution hardening is the major strengthening mechanism. Deformation twinning occurs at 77 K but not at room temperature, resulting in higher tensile elongation to failure at 77 K than at room temperature. Deformation twinning at 77 K occurs at a shear stress of 378 MPa on conjugate ($\bar1\bar11$) planes in the form of Lüders deformation after large plastic strain (about 85%) achieved by the stage I (easy glide) and stage II (linear work-hardening) deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mesoscopic-scale complexity in macroscopically-uniform plastic flow of an Al 0.3 CoCrFeNi high-entropy alloy

The concept of a smooth and homogeneous plastic flow of solids is nowadays constantly challenged by various observations of the self-organization of crystal defects on mesoscopic scales pertaining, e.g., to acoustic emission or the evolution of the local strain field. Such investigations would be of particular interest for High-Entropy Alloys (HEAs) characterized by extremely complex microstructures. However, the complexity of their deformation has been only studied in relation to the jerky flow. The present work explores a mesoscale complexity of the macroscopically-smooth plastic flow of an Al 0.3 CoCrFeNi alloy. Here, an inclusive approach involving various experimental methods and complementary nonlinear analyses allowed to reveal transitions between distinct dynamical regimes, which may be assimilated with noises of different colors, in particular the blue noise that is rarely observed in complex systems, and various kinds of reddened behavior. Such findings provide significant new insights into the micro/macro transition in the deformation behavior of HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Soil sealing by algae: An alternative to plastic pond liners for outdoor algal cultivation

Commercial production of algal biofuels is currently limited by high capital costs, particularly costs of synthetic pond liners that minimize seepage of cultivation fluids, salts, and nutrients into the subsurface beneath outdoor algae cultivation facilities. Even some profitable nutraceutical companies bear the high costs of pond liners. However, studies of animal waste holding ponds and aquaculture facilities have shown that underlying soils can effectively “self-seal”, potentially eliminating the need for plastic liners. Here, we explored the potential for self-sealing with algae to provide an alternative to synthetic pond liners in unlined algae cultivation ponds. Laboratory-scale soil column experiments were used to investigate soil clogging by algae, a topic rarely discussed in the literature. Columns composed of fine sand, loamy sand, and loam soil displayed reductions in saturated hydraulic conductivity of the entire soil column of up to two orders of magnitude in response to infiltration by the alga Scenedesmus dimorphus suspended in algal culture nutrient solution at a density of 5 × 10 8 cells L –1 . Scanning electron microscope imaging showed a dense algal layer on the surface of each soil column, thickly coating mineral grains with algal material and filling pore spaces. The algal coating was absent in samples at >3 cm depth in the soil columns, and measurements of chlorophyll content also confirmed that algal cells were mostly confined to the soil surface. In this study, the application of an algal suspension contributed significantly to soil sealing. In conclusion, this new application of biological sealing technology should be studied further to determine its utility and durability as an alternative to plastic liners, perhaps in conjunction with soil compaction to achieve hydraulic conductivities beneath algal production ponds that are protective of groundwater quality.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

The plasticity of cyanobacterial carbon metabolism

This opinion article aims to raise awareness of a fundamental issue which governs sustainable production of biofuels and bio-chemicals from photosynthetic cyanobacteria. Discussed is the plasticity of carbon metabolism, by which the cyanobacterial cells flexibly distribute intracellular carbon fluxes towards target products and adapt to environmental/genetic alterations. This intrinsic feature in cyanobacterial metabolism is being understood through recent identification of new biochemical reactions and engineering on low-throughput pathways. We focus our discussion on new insights into the nature of metabolic plasticity in cyanobacteria and its impact on hydrocarbons (e.g. ethylene and isoprene) production. Here, we discuss approaches that need to be developed to rationally rewire photosynthetic carbon fluxes throughout primary metabolism. We also outline open questions about the regulatory mechanisms of the metabolic network that remain to be answered, which might shed light on photosynthetic carbon metabolism and help optimize design principles in order to improve the production of fuels and chemicals in cyanobacteria.

09 BIOMASS FUELS↗
DOE OSTI2025

Chemically and mechanically recyclable polyester-based multilayer plastics

Approximately 100 million tons of multilayered plastics (MLPs) are produced each year worldwide but are not recycled due to their complex structure. Here, this work aims to design polyester-based multilayer plastics (80–100 % polyester) that provide barrier performance comparable to typical 9–12-layer commercial MLPs, while also enabling both chemical recycling (back to parent monomer) and mechanical recycling (grind-and-melt reprocessing). Such dual recyclability is not achievable with non-polyester multilayers, such as all-polyolefin systems. Furthermore, we emphasize how the multilayer architecture was tailored to balance barrier properties, mechanical integrity, and end-of-life recyclability for both flexible and rigid packaging applications. Two main categories of polyester-based MLPs are reported; in the first type, poly(butylene adipate-co-terephthalate) (PBAT)-70 % polyglycolic acid (PGA) is used as middle barrier layer, while in second type, middle barrier layer is Ethylene-vinyl alcohol (EVOH) copolymers. Polyethylene terephthalate (PET) was used as a structural layer, while either PBAT or poly(butylene succinate) (PBS) was used to enable thermal sealing and serve as the product contact layer. These MLPs are recycled by both chemical and mechanical recycling processes. Techno-economic analysis (TEA) shows that MLPs incorporating EVOH as barrier layer have similar or lower selling costs (0.32 $\$$/m 2 ) than commercial MLPs. Life cycle assessment (LCA) indicates EVOH-based MLPs have a lower carbon footprint and lower energy consumption relative to commercial MLP benchmarks. This work offers simplified MLPs that are easy to manufacture and ready to recycle, which will significantly reduce environmental impact of MLP packaging while also providing a cost-effective and practical solution for industry.

Barrier properties↗
DOE OSTI2026

Insights into mixing of non-isothermal multi-polymer melts for complex plastics recycling

Catalytic recycling or upcycling of plastics is often limited not by catalyst performance, but by transport, arising from highly viscous, non-Newtonian polymer melts. In this work, we develop a reactor-scale framework that integrates rheological measurements, constitutive modeling, computational fluid dynamics (CFD), and experiments to quantify mixing, heat transfer, and dispersion in surrogate hydrocarbon melts representing mixed plastics systems. Temperature- and shear rate-dependent viscosity of low-density polyethylene (LDPE) and high-density polyethylene (HDPE) is measured to create two surrogate polymers (PLD and PHD) that capture the dominant shear-thinning flow behavior while neglecting strong elastic effects, enabling tractable simulation of non-isothermal, polymer-melt mixing using a Carreau-Arrhenius generalized Newtonian framework. Three-dimensional CFD simulations are employed to evaluate impeller performance in PLD using mixing time, cavern volume, thermal uniformity, and interfacial area for regimes in which viscoelastic effects are not dominant. We show that magnetic stir bars commonly used in lab-scale studies produce large thermal gradients (~60 °C) and poor mixing, even under idealized power delivery and polymer flow conditions. In contrast, close-clearance anchor impellers achieve near-isothermal operation, reduce mixing times by up to 5×, and provide >90% active circulation volume. We further demonstrate that, at low pseudo-Deborah number (De*), motor power requirements can be predicted directly from shear rate-dependent rheology using the Carreau-Arrhenius framework, enabling rational selection of operating conditions. Extension to surrogate immiscible multi-polymer systems based on PLD and PHD shows that interfacial area is highly sensitive to operating conditions and impeller design, with coaxial anchor-turbine configurations enhancing dispersion by up to 4 × .

Close-clearance impellers↗
DOE OSTI2026

How should reproducibility be approached in plastic recycling?

With the growing importance of developing new and improved methodologies for plastic recycling, conducting reproducible research and ensuring that results are transferable across labs are increasingly important. This Voices article reflects on how academia and industry view the path forward for strengthening reproducibility to advance science and enable a circular plastics economy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A crystal plasticity model with an atomistically informed description of grain boundary sliding for improved predictions of deformation fields

Crystal plasticity (CP) is a powerful meso-scale technique for deformation modeling in polycrystalline materials. Crystal plasticity models typically do not include an explicit description of grain boundary (GB) sliding, which could lead to inaccurate predictions of strain distributions, especially in the vicinity of GBs. In the present study, a CP model is developed that includes GB sliding as an additional deformation mechanism and models the interaction between slip and GB sliding. Atomistic simulations are used to formulate the constitutive model for GB sliding and its interaction with incident slip. The deformation fields and structure of the GBs are obtained directly from experimental characterization and are faithfully reproduced as bicrystal systems for molecular dynamics simulations. The GBs are modeled as random-type (non-coincidence, asymmetrical) boundaries as observed from experimental data. The underlying atomistic-scale mechanism for pure sliding of random GBs was found to be analogous to fluid-flow. The interaction between incident slip and a sliding GB caused local increases in stress concentration, which further led to a momentary increase in the local sliding rate. The displacement profiles at the sliding GBs computed from the CP model with sliding accommodation are 38% more accurate than the baseline CP model as quantified by the mean squared error between the simulations and experiment. Here these results help improve the sophistication and accuracy of deformation modeling by including physics-based descriptions for GB sliding and its interaction with slip, eventually leading to more reliable predictions of micromechanical quantities.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A parallel discrete dislocation dynamics/kinetic Monte Carlo method to study non-conservative plastic processes

Non-conservative processes play a fundamental role in plasticity and are behind important macroscopic phenomena such as creep, dynamic strain aging, loop raft formation, etc. In the most general case, vacancy-induced dislocation climb is the operating unit mechanism. While dislocation/vacancy interactions have been modeled in the literature using a variety of methods, the approaches developed rely on continuum descriptions of both the vacancy population and its fluxes. However, there are numerous situations in physics where point defect populations display heterogeneous concentrations and/or non-smooth kinetics. Here, a kinetic Monte Carlo (kMC) approach for modeling vacancy transport in response to arbitrary stress fields is used. Vacancies are treated as point particles and are coupled to the dislocation substructure representing a deformed material via an advection term defined by the local stress gradients. The stress fields and the dislocation substructure are evolved using a discrete dislocation dynamics (DDD) module. To extend the coupled model to the treatment of large systems, we have implemented it in the massively-parallel DDD code ParaDiS. To avoid numerical incompatibilities associated with merging deterministic (DDD) and stochastic (kMC) integration algorithms, we cast the entire elasto-plastic-diffusive problem within a single stochastic framework, taking advantage of a parallel kMC algorithm to evolve the system as a single event-driven process. The large-scale implementation enables the study of the evolution of a variety of dislocation-defect scenarios governed by non-conservative transport kinetics. After carrying out an exhaustive numerical and computational analysis of our parallel algorithm, we show results that emphasize situations where inhomogeneous vacancy dynamics are of relevance, and compare discrete kinetics to continuum solutions for several cases.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Recycling benzene and ethylbenzene from in-situ catalytic fast pyrolysis of plastic wastes

Recovering waste plastics by catalytic fast pyrolysis to selectively generate aromatic hydrocarbons is a promising approach to dispose of solid wastes. In the present work, catalytic conversion of polystyrene over ultra-stable Y zeolites (USY) was conducted to directionally produce benzene and ethylbenzene. Experimental results indicated that catalyst type considerably affected the distribution of aromatic hydrocarbons, and USY with high surface area (734 m 2 /g), large pore size (5.6 nm), and an abundant amount of strong acid sites (1.21 mmol/g) exhibited the most effective shape selectivity for ethylbenzene and benzene generation as the yield enhanced rate reached 401.8% and 61.1%, respectively. We note plastic type also played a vital role in the formation of desirable aromatic hydrocarbons, and polystyrene was more beneficial to the production of ethylbenzene as a 54-fold increase was obtained compared to polycarbonate in the catalytic degradation process. Concerning reaction conditions to maximize the formation of benzene and ethylbenzene in the catalytic decomposition of polystyrene, the catalyst/feedstock mass ratio, Si/Al mole ratio in USY, and catalytic conversion temperature could be optimized at 1.5, 5.3, and 650 °C, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Using neutrons to measure keV temperatures in highly compressed plastic at multi-Gbar pressures

In this study, we have designed an experiment for the National Ignition Facility to measure the Hugoniot of materials such as plastic at extreme pressures. The design employs a strong spherically converging shock launched through a solid ball of material using a hohlraum radiation drive. The shock front conditions can be characterized using X-ray radiography until background from shock coalescence overtakes the backlit signal. Shock coalescence at the center is predicted to reach tens of Gbars and can be further characterized by measuring the X-ray self-emission and 2.45 MeV neutrons emitted from the shock flash region. In this simulation design work the standard plastic sphere is replaced with a deuterated polyethylene sphere, CD 2 , that reaches sufficiently high densities and temperatures in the central hot spot to produce neutrons from Deuterium-Deuterium (DD) fusion reactions that can be measured by a neutron time of flight spectrometer (nTOF) and act as a temperature diagnostic. This paper focuses on the design of these experiments, based on an extensive suite of radiation-hydrodynamics simulations, and the interpretation of the predicted DD neutron signals. The simulations predict mean temperatures of 1 keV in the central hot spot with mean densities of 33 g/cc and mean pressures of 25 Gbar. Lastly, a preliminary comparison with early experimental results looks promising with an average ion temperature of 1.06 ± 0.15 keV in the central hot spot estimated from the nTOF spectral width and measured neutron yield of 7.0 (±0.5) × 10 9 DD neutrons.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

In-situ neutron diffraction of a quasicrystal-containing Mg alloy interpreted using a new polycrystal plasticity model of hardening due to {10.2} tensile twinning

Due to the excellent balance of strength and ductility exhibited by some Mg-Zn-RE (Y subgroup rare earth element) alloys, which contain icosahedral quasicrystalline precipitates, it is of interest to examine their deformation mechanisms. Furthermore, the internal strain evolution Mg-3at%Zn-0.5 at%Y with 4 vol% i-phase was measured using in-situ neutron diffraction. The extruded samples exhibit an initially weak <10.0> || extrusion direction “rod texture,” distinct from the normally strong texture of extruded Mg alloys, but the grain size is unexceptional (16.7 ± 2.1 μm). The initially weak texture contributes to a nearly symmetric yielding response between tension and compression. The hardening responses are asymmetric, however, since {10.2} extension twinning is significantly more active during compressive straining, despite the initially weak texture. In-situ neutron diffraction tension and compression experiments parallel to the extrusion direction, together with elasto-plastic self-consistent (EPSC) crystal plasticity modeling, reveal the strength and hardening behavior of individual slip and twinning modes. A model that was previously published about twinning-detwinning (TDT) is implemented within the EPSC framework, and it is proven effective for describing the observed, mild tension-compression asymmetry. This is not possible with previous EPSC-based models of twinning. Finally, the description of hardening within the TDT model is modified, in order to accurately describe the evolution of internal strains within the twins.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Characterization of localized plastic deformation behaviors associated with dynamic strain aging in pipeline steels using digital image correlation

Localized deformation behavior in X52 and X70 pipeline steels during dynamic strain aging (or DSA, caused by interstitial atom-dislocation interactions during plastic deformation) were systematically assessed using digital image correlation with incremental strain analysis during elevated temperature tensile testing in the range of 25-350 °C. Similar to materials that use substitutional atoms for DSA, deformation band propagation and nucleation behaviors in the steels were directly related to the morphologies of flow curves from the tensile data. Comparisons between the steels and substitutional DSA systems were made. The type of localized deformation behavior was dependent on the temperature and strain rate conditions of the tensile test and the total amount of strain in the sample. Plastic flow was primarily dominated by deformation band propagation and nucleation at relatively low and high temperatures respectively within the DSA regime. It was theorized that the changing serration morphologies and deformation behaviors at different temperature-strain rate conditions were due to relative differences between the mobility of the solute atoms and the velocity of the mobile dislocations throughout the DSA regime. The dislocation density (which increases due to strain hardening during a tensile test) also influenced deformation behavior at relatively low and high strains.

36 MATERIALS SCIENCE↗