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DOE OSTI2023

Electrically Engaged UnduLation (EEL) Marine Energy System

Current technologies at the forefront of instrumentation for ocean observation through acoustic mapping are powered by batteries that cannot achieve the lasting durations required for high-resolution measurements. Pyro-E has designed an Electrically Engaged unduLation (EEL) system capable of in situ energy harvest and deployment in sub-sea configurations. By extracting kinetic energy from the ocean, EEL proposes to provide power output ranging from 1 mW to 1,000 mW. Such a magnitude of power can sustain active instrumentation with onboard processing of data and over-the-horizon telemetry. Pyro-E and Oak Ridge National Laboratory have utilized software tools and powerful computing resources to develop a techno-economic design of the EEL capable of harvesting 5 W. The material response of the EEL under simulated hydromechanical loads is described through time-accurate predictions. All physical tests were conducted by Pyro-E to guide simulations at Oak Ridge National Laboratory.

16 TIDAL AND WAVE POWER↗

NASA NTRS1992

A finite element method for the thermochemical decomposition of polymeric materials. II - Carbon phenolic composites

A previously developed formulation for modeling the thermomechanical behavior of chemically decomposing, polymeric materials is verified by simulating the response of carbon phenolic specimens during two high temperature tests: restrained thermal growth and free thermal expansion. Plane strain and plane stress models are used to simulate the specimen response, respectively. In addition, the influence of the poroelasticity constants upon the specimen response is examined through a series of parametric studies.

Sullivan, R. M.↗

NASA NTRSDate not supplied

Advances in Integrally Formed Metallic Structures

NASA Langley Research Center (LaRC) is applying flow forming technology to aerospace aluminum alloys for the manufacture of integrally stiffened cylinders that meet aircraft fuselage or launch vehicle specifications. High-strength 2xxx series alloys, in various temper/product form conditions, are being compared with medium-strength, very formable AA 6061 as the benchmark. Screening of candidate materials traditionally relies on empirical forming trials, but more recently on metrics derived from constant nominal strain rate tensile testing. In this work, the established hierarchy of formability metrics is adopted as the baseline; tensile area reduction, work hardening exponent, and modulus of resilience. The suite of metrics can be expanded based on phenomenological and mechanistic considerations of plastic flow instabilities to incorporate anisotropy ratio, rate of work hardening, and dynamic strain aging effects. Separate research thrusts at LaRC are aimed at formulating a protocol for scalable production of fully formed, defect-free components: 1) quantifying the extended set of formability metrics from constant and jump strain rate tensile tests with digital image correlation (DIC); 2) using statistically designed experiments on a vertical spin/flow forming facility (WF VUD-600®) to isolate the effect of convenient process variables, such as axial feed rate and thickness reduction; and 3) predicting the effect of feed ratio (roller translation relative to mandrel rotation speeds) on material response via process modeling using the DEFORM® simulation software. Current results will be discussed in terms of correlating intrinsic material properties with the bulk workability characteristics to successfully fabricate cylinders with complex cross-sections.

Aluminum↗

DOE OSTI2020

Simulation and Emulation of X-Ray Diffraction from Dynamic Compression Experiments

Many important aspects of the dynamic thermo-mechanical response of materials occur at the mesoscale, i.e. a physical scale of interactions smaller than what can be adequately described by homogenous behaviors, yet larger than the scale of the atomic lattice. Concurrent advancements in computational power, continuum theory, and experimental diagnostics are enabling unprecedented understanding of such interactions. However, we cannot develop a sufficient level of confidence in such mesoscale capability until the constitutive description of the underlying constituents is reliably representative of their actual physical behavior. Therefore, there is a strong need to combine experimental, modeling, and data-science techniques to validate models of the thermomechanical response of individual single crystals. One experimental diagnostic with high potential impact to shock physics and materials science is in-situ x-ray diffraction. This paper is primarily focused on simulation of x-ray diffraction in shock physics, but with an aim toward quantifying parametric uncertainty of simulation models. Here, we develop and demonstrate a data-science and model-driven approach to constrain the parameterization of continuum models of crystal lattice deformation associated with the shock response of crystalline materials. The framework is built around the connection between continuum hydrodynamic simulations of lattice deformation and a new Bragg diffraction simulation code, BarberShop. The dynamic deformation of a crystal lattice is modeled using the DiscoFlux model within an arbitrary Lagrangian-Eulerian hydrodynamic code, FLAG. These detailed continuum simulations of lattice deformation can be computationally slow, thus a statistical model is used to emulate the evolution of lattice deformation fields in time and across the considered model parameter space. Emulated lattice deformation fields can then be generated rapidly for any combination of physics model parameters. In turn, these fields can be fed into BarberShop to realize a rapid prediction of Bragg diffraction patterns associated with particular values of physics model parameters. The framework enables parameterization of the single crystal model to obtain Bragg diffraction patterns that most closely resemble a corresponding measurement. Furthermore, the framework naturally provides sensitivities of the lattice deformation to the physics parameters. We highlight the utility of this framework through the application to a synthetic closed-loop inverse problem leading to the parameterization of a single crystal material model. As a model problem, we consider the dynamic response of the energetic molecular crystal, cyclotrimethylenetrinitramine (or RDX), under dynamic compression induced by simulated flyer plate impact experiments.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Probabalistic Risk Analysis and Thermal Margin Process for an Inflatable Aeroshell

Uncertainties always exist in atmospheric entry aeroheating environments and the thermal response of thermal protection system (TPS) material. These uncertainties are mitigated in the design by ap-plying margin and factors of safety to the TPS. Entry vehicle TPS is often conservatively over-sized for the heat loads that are experienced along the entry trajectory by stacking worst-case scenarios together. Additionally, the current TPS design and margin process used by NASA offers very little insight into the risk of over-temperature during flight and the reliability of the heat shield performance [1,3]. A probabilistic margin process can be used to calculate the amount of TPS margin necessary to survive a given entry heat load at a specified level of risk [2,3,4]. The vehicle’s initial entry state (entry velocity, flight path angle, and entry mass) determines the expected atmospheric entry environmental conditions and resulting heat load that the entry vehicle will experience. If there is flexibility in the entry state, then this process can be used to select an appropriate combination of entry state parameters and TPS size to target a desired reentry reliability. This probabilistic margin process allows engineers to make informed aeroshell design, entry-trajectory design, and TPS performance risk trades while preventing excessive TPS margin from being applied. The probabilistic TPS margin process has been performed to determine TPS thickness and entry heating constraints given an acceptable risk level for the Low Earth Orbit Flight Experiment of an Inflatable Decelerator (LOFTID) flight project. The process is used in a manner to size the entry heat load for a given flexible TPS (FTPS) thickness so that it meets project reliability standards while allowing the FTPS and the underlying inflatable structure (IS) to be pushed to adequately high temperatures. Since the LOFTID project is an experimental flight demonstration, it is de-sired to drive the FTPS and IS to temperatures that cover a large range of their thermal response models’ applicability. This will allow the thermal response models to be better improved and validated post-flight using LOFTID’s extensive instrumentation embedded within the aeroshell. The presentation demonstrates how uncertainty analysis is carried out using an end-to-end Monte Carlo process where three separate Monte Carlo simulations are run in sequence. The first Monte Carlo simulation operates on the entry trajectory model to generate trajectory parameter dispersions that are fed into the second Monte Carlo simulation. The second Monte Carlo simulation operates on the aerothermodynamics model to generate aeroheating parameter dispersions that are fed into the third Monte Carlo simulation. The third Monte Carlo simulation operates on the FTPS material thermal response model to generate the final FTPS/IS thermal response dispersions. The end-to-end Monte Carlo simulation propagates the uncertainties of each model into the next to quantify the resulting uncertainty of the FTPS/IS thermal response. The fractional contributions of the uncertain parameters in the trajectory, aerothermal, and thermal response models to the variance in the FTPS/IS thermal response is determined as a byproduct of the Monte Carlo analysis. The structural uncertainty of the FTPS thermal response model is evaluated by flight relevant ground testing and model error analysis using test measurements. This probabilistic TPS margin process had never been applied to an entry vehicle and it is one of the LOFTID project’s goals to demonstrate its merits.

Steven A. Tobin↗

DOE OSTI2022

Flow and arrest in stressed granular materials

Flowing granular materials often abruptly arrest if not driven by sufficient applied stresses. Such abrupt cessation of motion can be economically expensive in industrial materials handling and processing, and is significantly consequential in intermittent geophysical phenomena such as landslides and earthquakes. Using discrete element simulations, we calculate states of steady flow and arrest for granular materials under the conditions of constant applied pressure and shear stress, which are also most relevant in practice. Here the material can dilate or compact, and flow or arrest, in response to the applied stress. Our simulations highlight that under external stress, the intrinsic response of granular materials is characterized by uniquely-defined steady states of flow or arrest, which are highly sensitive to interparticle friction. While the flowing states can be equivalently characterized by volume fraction, coordination number or internal stress ratio, to characterize the states of shear arrest, one needs to also consider the structural anisotropy in the contact network. Here, we highlight the role of dilation in the flow-arrest transition, and discuss our findings in the context of rheological transitions in granular materials.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Multiscale-Informed Modeling of High Temperature Component Response with Uncertainty Quantification

This report summarizes a joint effort between Argonne National Laboratory, Idaho National Laboratory, and Los Alamos National Laboratory to develop and deploy constitutive models targeted at predicting the life of Grade 91 alloy components subjected to high temperature environments typical of those that structural components in advanced nuclear reactors would experience. Two distinct, but complementary constitutive modeling approaches have been taken here. The first employs a phenomenological viscoplastic model for which parameters have been calibrated based on experimental data for a wide range of Grade 91 alloy that has undergone a variety of processing. A Bayesian approach was used to derive distributions of uncertain parameters for this model based on this data set. The second approach is a reduced order model suitable for engineering-scale analysis that is based on the results of a large set of mesoscale simulations. Mesoscale models allow for the microstructure and composition of a particular alloy to be directly taken into account in the computation of the viscoplastic response, but are computationally expensive, which makes it impractical to directly call those models for the material constitutive response in an engineering-scale simulation. The reduced-order representation of the response of the underlying model used here allows for an engineering-scale model to take into account the characteristics of the underlying microstructure, while only incurring a reasonable computational expense. Both of these approaches have different strengths, and are applicable for different parts of the design/analysis process. The phenomenological models can be readily parameterized based on a set of experimental data for a given class of materials and used for scoping calculations. Once a specific material is chosen and adequately characterized, the reduced order models can accurately predict the response of that specific alloy, and because the models are based on predictive models of the underlying microstructure, they can be used to more confidently predict the response under conditions in regions where there is limited experimental data. Both of these models have been integrated in the Grizzly code, which is used here to perform proof-of-concept uncertainty quantification analyses of a simple component under prototypical conditions. The built- in stochastic analysis capabilities in the MOOSE framework that Grizzly is built on are used here to run large sets of simulations for this uncertainty quantification analysis. As would be expected, because the reduced order models are developed for a much more tightly defined alloy, they predict tighter distributions of the time to failure than the phenomenological models, which are calibrated to a broader set of data. Also important is that these simulations demonstrate that a reduced order modeling approach can be successfully deployed to propagate uncertainties from the material scale to practical engineering-scale component simulations.

42 ENGINEERING↗

DOE OSTI2024

First-Principles Simulation of Beam-Induced Processes Underlying Atomic Manipulation in Electron Microscopes

The development of experimental methods and apparatuses capable of promoting atomically precise material manipulations holds great promise for realizing the ultimate limit of feature miniaturization in materials and devices. The ability to modify materials atom by atom is anticipated to usher in new technologies in areas as diverse as separation science, medicine, and quantum information science. Historically, scanning probe-based techniques have been the most prominent approaches in this space. However, these methods are best suited for the manipulation of surface-exposed regions of materials, as the strong perturbations required for bond scission are delivered most effectively to atoms in the near-proximity to the scanning probe. In contrast, convergent electron beams with energies tuned slightly below the threshold for inducing irreversible knock-on damage have recently been employed (within scanning transmission electron microscopy) to promote atomic-scale bond rearrangements in various beam-stable solids. Currently, however, the efficiency and selectivity of beam-induced atomic manipulation processes with focused electron beams are such that long irradiation times are required to induce a desired atomic rearrangement. With a better understanding of the underlying physics dictating the outcome of a given irradiation event, methods can be devised to improve the efficiency of these techniques so that their promise can be fully realized through widespread adoption.To this end, this Account details our recent efforts to develop and apply tractable first-principles simulation approaches for studying the response of materials to electric beam-like external electric potentials applied in real space. We briefly review the concepts and capabilities in the area of atomically precise materials manipulation and review the early demonstrations of accomplishments in this area, focusing on studies using scanned convergent electron beam probes in particular. We expound upon the depth of the challenge and identify critical shortcomings of theoretical methods that have previously been employed in the simulation of beam-induced processes. We then describe the computational methods that we have generalized from the concepts and tools most commonly applied to the study of molecular photochemistry and how our adaptations of these methods can be employed to capture the relevant dynamical phenomena for beam-induced processes ranging from the initial electron scattering to the ensuing multistate reactions. Here, we contextualize these methods within the current state of the art in this area, which has historically focused primarily on the simulation of inelastic image formation in the electron microscope for the purpose of interpreting the results of quantitative electron microscopy experiments. We demonstrate that the spatial distribution of state-specific excitation rates due to the presence of an external (probe) electric charge is inhomogeneous, such that irradiation at particular locations in materials can favor specific electronic transitions (and disallow others). In addition to the potential for excited-state reaction pathways to be accessed through the initial inelastic scattering of the tightly focused electron beam from the targeted atoms, we also identify favorable conditions for the electronically nonadiabatic evolution of the highly vibrationally excited system to open complex multistate reaction pathways. Implications of the early results for understanding the mechanisms and potential routes to improved efficiency and selectivity in beam-induced reactions are discussed. We conclude with a summary of the current state of theory and modeling capabilities in this area and provide our perspective on future directions for theoretical and experimental developments that we view as crucial to advancing the use of convergent electron beams in mode-specific, atomically precise platforms for direct-write materials modifications.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Overview of Ablative TPS Modeling at NASA Ames

Over the past decade, NASA has invested in efforts to build predictive thermal protection system (TPS) material models from the micro-scale to the macro-scale. To complement the mission design cycle process and reduce the need for extensive testing, NASA is developing modeling and simulation tools that enable characterizing material properties and response to hot plasma experienced during atmospheric entry. Traditional material response and ablation modeling tools, such as the heritage code FIAT, and its multidimensional siblings, TITAN and 3dFIAT, are being complemented with newly developed software such as Icarus and PATO. Both of these programs are three-dimensional, finite-volume solvers that use unstructured meshes and 21st century programming paradigms to allow for efficient parallel simulations. FIAT and Icarus are also used for TPS sizing purposes. Today, these traditional tools are being supplemented with computational materials models at the atomistic level. The scales of interest range from computational chemistry (Density Functional Theory [DFT]), to atomistic simulations (Molecular Dynamics [MD]), to the microscale with the Porous Microstructure Analysis (PuMA) software that was recently awarded the 2022 NASA Software of the Year award. Finally, thermo-structural modeling is also of interest to the TPS Materials branch and done using commercial tools such as MSC MARC, MENTAT, NASTRAN and PATRAN. The present talk will also link the use of these computational tools to current NASA missions and projects associated with challenging and complex vehicles entries/reentries.

materials modeling↗

NASA NTRS2002

Oxidation Behavior of HfB2-SiC Materials in Dissociated Environments

Hafnium diboride based materials have shown promise for use in extremely high temperature applications, such as sharp leading edges on future reentry vehicles. During reentry, the oxygen and nitrogen in the atmosphere are dissociated by the shock layer ahead of the sharp leading edge such that surface reactions are determined by reactions of monatomic oxygen and nitrogen rather than O2, and N2. Simulation of the reentry environment on the ground requires the use of arc jet (plasma jet) facilities that provide monatomic species and are the closest approximation to actual flight conditions. Simple static or flowing oxidation studies under ambient pressures and atmospheres are not adequate to develop an understanding of a materials behavior in flight. Arc jet testing is required to provide the appropriate stagnation pressures, heat fluxes, enthalpies, heat loads and atmospheres encountered during flight. This work looks at the response of HfB2/SiC materials exposed to various simulated reentry environments.

Ellerby, Don↗

NASA NTRS1986

Assessment of space environment induced microdamage in toughened composite materials

The effects of simulated space environments on the microdamage in a series of commercially available toughened matrix composite systems was determined. Low-earth orbit (LEO) exposures were simulated by thermal cycling; geosynchronous orbit (GEO) exposures were simulated by electron irradiation plus thermal cycling. Material response was characterized by assessing the induced microcracking and its influence on chemical and mechanical property changes. All materials, including several advanced, tough thermoplastics microcracked when exposed to the simulated LEO environment except a 177 C cured single phase toughened epoxy composite. The GEO simulated environment produced microdamage in all materials. The results suggest that increased matrix toughness may not be the overriding factor leading to improved durability in the space environment.

Sykes, George F.↗

NASA NTRS2012

A Statistics-Based Material Property Analysis to Support TPS Characterization

Accurate characterization of entry capsule heat shield material properties is a critical component in modeling and simulating Thermal Protection System (TPS) response in a prescribed aerothermal environment. The thermal decomposition of the TPS material during the pyrolysis and charring processes is poorly characterized and typically results in large uncertainties in material properties as inputs for ablation models. These material property uncertainties contribute to large design margins on flight systems and cloud re- construction efforts for data collected during flight and ground testing, making revision to existing models for entry systems more challenging. The analysis presented in this work quantifies how material property uncertainties propagate through an ablation model and guides an experimental test regimen aimed at reducing these uncertainties and characterizing the dependencies between properties in the virgin and charred states for a Phenolic Impregnated Carbon Ablator (PICA) based TPS. A sensitivity analysis identifies how the high-fidelity model behaves in the expected flight environment, while a Monte Carlo based uncertainty propagation strategy is used to quantify the expected spread in the in-depth temperature response of the TPS. An examination of how perturbations to the input probability density functions affect output temperature statistics is accomplished using a Kriging response surface of the high-fidelity model. Simulations are based on capsule configuration and aerothermal environments expected during the Mars Science Laboratory (MSL) entry sequence. We identify and rank primary sources of uncertainty from material properties in a flight-relevant environment, show the dependence on spatial orientation and in-depth location on those uncertainty contributors, and quantify how sensitive the expected results are.

Copeland, Sean R.↗

NASA NTRS1977

Impact behavior of graphite-epoxy simulated fan blades

The response of a graphite-epoxy material, Modmor II/PR-286, to foreign object impact was investigated by impacting spherical projectiles of three different materials - gelatin, ice, and steel - on simulated blade specimens. Visual and metallographic inspection revealed three damage mechanisms: penetration, leading edge bending failure, and stress wave delamination and cracking. The steel projectiles caused penetration damage regardless of the impact location and angle. For the ice and gelatin particles impacting the leading edge, failure was due to large local bending strains, resulting in significant material removal and delamination damage.

Cook, T. S.↗

DOE OSTI2024

Mesoscale simulation of granular materials under weak shock compaction–pore size distribution effects

This research established a systematic method to generate various pore-size distributions (PSDs) and studied the effect of PSDs on the shock compaction response of granular materials using two-dimensional mesoscale simulations under identical porosity. Simulations utilized various PSDs for three particle shapes (circle, ellipse, and square). Contacting particle configurations using three PSDs, characterized by spatially uniform distributed pores to heterogeneous distributed pores, and non-contacting particle configurations under a single case of PSD were tested. The PSD of generated particle sets was characterized using coordination number, mean diameter, and bimodality coefficient as statistical metrics. Mesoscale simulations showed that regardless of the conditions of pore distributions, shock compaction of granular materials consistently demonstrates a precursor, shock compaction front, and end. However, the shock compaction velocity of contacting particles was dependent on the PSDs despite the constant initial porosity. The compaction velocity was faster in particle configurations with relatively uniform pore distributions than in heterogeneous pore distributions, which our study demonstrated can be attributed to particle rearrangement during compaction. Circular-shaped particles had high sensitivity in shock compaction response to the various PSDs. Furthermore, a contacting particle configuration tended to propagate the shock compaction wave relatively faster than particles that were in a non-contact configuration. This study established the relative importance of considering PSD as a metric over the coordination number in studies of the shock compaction response of granular materials. Further, insights are provided on the evolving shock substructure to characterize the shock compaction response of granular materials.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Accelerating discrete dislocation dynamics simulations with graph neural networks

Discrete dislocation dynamics (DDD) is a widely employed computational method to study plasticity at the mesoscale that connects the motion of dislocation lines to the macroscopic response of crystalline materials. However, the computational cost of DDD simulations remains a bottleneck that limits its range of applicability. Here, we introduce a new DDD-GNN framework in which the expensive time-integration of dislocation motion is entirely substituted by a graph neural network (GNN) model trained on DDD trajectories. As a first application, we demonstrate the feasibility and potential of our method on a simple yet relevant model of a dislocation line gliding through an array of obstacles. We show that the DDD-GNN model is stable and reproduces very well unseen ground-truth DDD simulation responses for a range of straining rates and obstacle densities, without the need to explicitly compute nodal forces or dislocation mobilities during time-integration. Our approach opens new promising avenues to accelerate DDD simulations and to incorporate more complex dislocation motion behaviors.

36 MATERIALS SCIENCE↗

NASA NTRS1977

The Lewis Research Center geomagnetic substorm simulation facility

A simulation facility was established to determine the response of typical spacecraft materials to the geomagnetic substorm environment and to evaluate instrumentation that will be used to monitor spacecraft system response to this environment. Space environment conditions simulated include the thermal-vacuum conditions of space, solar simulation, geomagnetic substorm electron fluxes and energies, and the low energy plasma environment. Measurements for spacecraft material tests include sample currents, sample surface potentials, and the cumulative number of discharges. Discharge transients are measured by means of current probes and oscilloscopes and are verified by a photomultiplier. Details of this facility and typical operating procedures are presented.

Berkopec, F. D.↗

DOE OSTI2025

Dynamic signatures of spin-lattice coupling in the layered ferrimagnet Mn 3 Si 2 Te 6

Magnetic van der Waals (vdW) materials exhibit a profound interconnectedness between their various degrees of freedom, pointing to a wealth of potential applications in low-power and high-speed spintronic devices. Recently, light-matter interactions have been leveraged as robust, dynamic pathways to gain control over the properties of vdW magnets through the use of ultrafast pulses of light. Here, we utilize ultrafast photoexcitation to drive coherent lattice oscillations in the layered ferrimagnetic crystal Mn 3 Si 2 Te 6 , which significantly stiffen below the magnetic ordering temperature. We suggest that this is due to an exchange-mediated contraction of the lattice, stemming from strong magneto-structural coupling in this material. Furthermore, simulations of the transient incoherent response uncover the critical role of the spin-mediated electronic relaxation pathways. These results underscore the importance of spin-lattice coupling in vdW magnets and demonstrate a promising strategy for their dynamic optical control via their entangled degrees of freedom.

36 MATERIALS SCIENCE↗

NASA NTRS2016

From Tomography to Material Properties of Thermal Protection Systems

The X-ray micro-tomography technique provides non-destructive characterizations of three-dimensional material micro-structures at spatial resolutions from the sub-micron to the centimeter scale. High quality micro-tomography images of NASA Thermal Protection System (TPS) materials are obtained using one of the brightest synchrotron X-ray sources available. Leveraging on NASA supercomputing capabilities, material properties and response are computed from tomography-data. This talk highlights the process and challenges of going from 3D images of actual material structures to simulations of properties and phenomena relevant to TPS material response, such as thermal conductivity, permeability, mass transport and high temperature reactions. The talk is addressed to a broad audience including scientists, engineers, researchers, educators, programmers, managers, and members of the media.

tomography↗