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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Dynamic strength of iron under pressure-temperature conditions of Earth’s inner core

Iron (Fe) is a primary constituent of terrestrial planetary cores, yet its rheological properties under extreme conditions remain uncertain. Here we present direct measurements of Fe strength at 310-430 GPa pressures and 3700-5800 K temperatures, obtained using Rayleigh-Taylor (RT) instability experiments at the National Ignition Facility. Single-crystal α-Fe samples with [001] and [111] orientations are shock-ramp compressed past the α-ε transition along paths approaching Earth’s inner core conditions. We find that ε-Fe derived from [001] α-Fe is consistently stronger (11-20 GPa) than that from [111] α-Fe (8-18 GPa), contrary to the trend at ambient conditions. Large-scale molecular dynamics simulations reproduce this atypical strength anisotropy and attribute it to microstructural evolution during the phase transition and subsequent ε-phase plasticity. Ripple growth analysis further constrains viscosities of 100-170 Pa·s under the driven conditions. Our results provide experimental benchmarks for Fe rheology at inner-core conditions, with implications for seismic anisotropy and the geodynamo.

Condensed-matter physics↗
DOE OSTI2020

Mechanical design of the highly porous cuttlebone: A bioceramic hard buoyancy tank for cuttlefish

Cuttlefish, a unique group of marine mollusks, produces an internal biomineralized shell, known as cuttlebone, which is an ultra-lightweight cellular structure (porosity, ~93 vol%) used as the animal’s hard buoyancy tank. Although cuttlebone is primarily composed of a brittle mineral, aragonite, the structure is highly damage tolerant and can withstand water pressure of about 20 atmospheres (atm) for the species Sepia officinalis . Currently, our knowledge on the structural origins for cuttlebone’s remarkable mechanical performance is limited. Combining quantitative three-dimensional (3D) structural characterization, four-dimensional (4D) mechanical analysis, digital image correlation, and parametric simulations, here we reveal that the characteristic chambered “wall–septa” microstructure of cuttlebone, drastically distinct from other natural or engineering cellular solids, allows for simultaneous high specific stiffness (8.4 MN∙m/kg) and energy absorption (4.4 kJ/kg) upon loading. We demonstrate that the vertical walls in the chambered cuttlebone microstructure have evolved an optimal waviness gradient, which leads to compression-dominant deformation and asymmetric wall fracture, accomplishing both high stiffness and high energy absorption. Moreover, the distribution of walls is found to reduce stress concentrations within the horizontal septa, facilitating a larger chamber crushing stress and a more significant densification. Overall, the design strategies revealed here can provide important lessons for the development of low-density, stiff, and damage-tolerant cellular ceramics.

42 ENGINEERING↗
DOE OSTI2022

Interstitial hydrogen enhances the mobility of some grain boundaries in tungsten

Segregation of interstitials at a grain boundary (GB) is known to generally lower its mobility. This phenomenon, called 'solute-drag', has important ramifications on the process of recrystallization and microstructural evolution. Here, we present predictions from molecular dynamics (MD) simulations which demonstrate that interstitial hydrogen in tungsten can in fact increase the mobility of some GBs which exhibit shear coupling. Assuming a disconnection-based mechanism, activation energies and pre-factors for disconnection nucleation are predicted from simulations of shear-coupled motion. In GBs where enhanced mobility is predicted, interstitial H reduces both the activation energy and the pre-factor for disconnection nucleation, thus effectively increasing the mobility. For GBs with diminished mobility, MD predicts that presence of interstitial H reduces the pre-factor and, in some cases, increases the activation energy. The reduction in the activation energy inferred from MD simulations are confirmed by nudged elastic band calculations. Temperature-dependent structural transitions are observed for some GBs, and the effect of interstitial H is found to change with the changes in structure. The effect of interstitial H is predicted to be complex and highly variable, providing some plausible explanations for experimental observations on the recrystallization of tungsten in presence of H-loaded plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Multi-scale fission product release model with comparison to AGR data

TRistructural ISOtropic (TRISO) particle fuel is central to several advanced, high-temperature reactor designs. Each particle consists of a fuel kernel encapsulated by three layers of carbon and ceramics that prevent the release of fission products and ensure physical integrity. Despite outstanding retention properties, fission product release has been observed from intact particles. To better understand and quantify fission product release from TRISO particles, a multiscale, mechanistic model of fission product transport is being developed by the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. Previous work focused on silver (Ag) transport and improved Ag release predictions. The work described in this report builds on this experience to better understand cesium (Cs) transport in silicon carbide (SiC), the main barrier to the release of fission products. Atomistic simulations provide bulk and grain boundary (GB) Cs diffusivities in SiC, which are used by phase field simulations in the mesoscale code Marmot to determine the temperature, microstructure, and irradiation-dependent Cs diffusivity at the mesoscale in SiC. This approach attributes the different temperature regimes experimentally observed for Cs diffusivities in SiC to a transition from bulk-dominated diffusivity at high temperatures to a GB-dominated regime at low temperatures, providing new insight. The multiscale, mechanistic effective diffusivity is then implemented in the fuel performance code BISON and further validated by comparing Cs release predictions from Advanced Gas Reactor (AGR)-1 and AGR-2 post-irradiation measurements. The new model improves BISON’s predictability. This document also reports improvements made on Ag transport modeling by accounting for different GB types having different diffusivities. Moreover, this report details preliminary efforts to model palladium (Pd) attack of the SiC at the mesoscale using a phase field approach. Pd attack and its impact on accelerated Ag transport remains a misunderstood phenomenon, and we use the model to demonstrate that the formation of lamellae that has been observed in experiments can be explained by the reaction of Pd with SiC to form alternating layers of graphite and Pd 2 Si. This effort aims to improve our understanding of the reaction and eventually provide a model for BISON to account for Pd penetration and its effects on fission product release.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Postweld Heat Treatment on Toughness of Electric- Resistance Welded X70 Steel

In this report the effect of postweld heat treatment (PWHT) on Charpy V-notch impact toughness of a highfrequency electric-resistance welded (HF-ERW) grade X70 pipeline steel is investigated. PWHT thermal cycles are simulated using the Gleeble on the as-welded specimens. Microstructure, along with crystallographic texture and microhardness, is characterized in specimens that are impact tested at –5°C (23°F), –30°C (–22°F), and –45°C (–49°F). The impact toughness values show a wide scatter band and decrease with the increasing peak temperature of the PWHT. For higher peak temperatures, the microstructure of the heat-affected zone (HAZ) gradually changed from equiaxed ferrite to bainitic ferrite. Furthermore, the prior austenite grain size (PAGS) increases with the increasing peak temperature. The density of high-angle grain boundaries decreases, and the fraction of cleavage planes {100} parallel to the impact fracture plane increases for higher peak temperatures of the PWHT

36 MATERIALS SCIENCE↗
NASA NTRS1985

Liquid Phase Miscibility Gap Materials

The manner in which the microstructural features of liquid-phase miscibility gap alloys develop was determined. This will allow control of the microstructures and the resultant properties of these alloys. The long-duration low gravity afforded by the shuttle will allow experiments supporting this research to be conducted with minimal interference from buoyancy effects and gravitationally driven convection currents. Ground base studies were conducted on Al-In, Cu-Pb, and Te-Tl alloys to determine the effect of cooling rate, composition, and interfacial energies on the phase separation and solidification processes that influence the development of microstructure in these alloys. Isothermal and directional cooling experiments and simulations are conducted. The ground based activities are used as a technological base from which flight experiments formulated and to which these flight experiments are compared.

Gelles, S. H.↗
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↗
DOE OSTI2024

Microstructure-Based Modeling of Laser Beam Shaping During Additive Manufacturing

Recent experimental studies suggest the use of spatially extended laser beam profiles as a strategy to control the melt pool during laser powder bed fusion (LPBF) additive manufacturing. However, linkages connecting laser beam profiles to thermal fields and resultant microstructures have not been established. Herein, we employ a coupled thermal transport-Monte Carlo model to predict the evolution of temperature fields and grain microstructures during LPBF using Gaussian, ring, and Bessel beam profiles. In addition, simulation results reveal that the ring-shaped beam yields lower temperatures compared with the Gaussian beam. Owing to the small melt pool size when using the Bessel beam, the grains are smaller in size and more equiaxed compared to those using the Gaussian and ring beams. Our approach provides future avenues to predict the impact of laser beam shaping on microstructure development during LPBF.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Adaptively remeshed multiphysical modeling of resistance forge welding with experimental validation of residual stress fields and measurement processes

Welding processes used in the production of pressure vessels impart residual stresses in the manufactured component. Computational modeling is critical to predicting these residual stress fields and understanding how they interact with notches and flaws to impact pressure vessel durability. Here, in this work, we present a finite element model for a resistance forge weld and validate it using laboratory measurements. Extensive microstructural changes, near-melt temperatures, and large localized deformations along the weld interface pose significant challenges to Lagrangian finite element modeling. The proposed modeling approach overcomes these roadblocks in order to provide a high-fidelity simulation that can predict the residual stress state in the manufactured pressure vessel; a rich microstructural constitutive model accounts for material recrystallization dynamics, a frictional-to-tied contact model is coordinated with the constitutive model to represent interfacial bonding, and adaptive remeshing is employed to alleviate severe mesh distortion. An interrupted-weld approach is applied to the simulation to facilitate comparison to displacement measures. Several techniques are employed for residual stress measurement in order to validate the finite element model: neutron diffraction, the contour method, and the slitting method. Model-measurement comparisons are supplemented with detailed simulations that reflect the configurations of the residual-stress measurement processes themselves. The model results show general agreement with experimental measurements, and we observe some similarities in the features around the weld region. Factors that contribute to model-measurement differences are identified. Finally, we conclude with some discussion of the model development and residual stress measurement strategies, including how to best leverage the efforts put forth here for other weld problems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Wrought FeCrAl alloy (C26M) cladding behavior and burst under simulated loss-of-coolant accident conditions

Cladding burst experiments for FeCrAl cladding were performed in the Severe Accident Test Station facility at Oak Ridge National Laboratory. These experiments were simulated using the BISON fuel performance code to better understand the cladding plastic behavior and failure under simulated loss-of-coolant accident conditions. 3D cladding surface boundary conditions were generated using composite axial and azimuthal profiles from experiment thermocouple data. To improve the simulation analysis capabilities in BISON for cladding burst behavior, new thermal creep, plasticity, and failure stress models specific to C26M, a wrought FeCrAl alloy, were developed and implemented. Initial cladding burst results indicated a general underprediction in the failure temperature of the six cladding burst simulations versus the observed failure temperatures. Close investigation of the experiment timing versus the underlying tensile test data revealed that, compared with the tensile specimens, the cladding tubes did not experience the same long holding time at high temperatures. New tensile tests were performed at high temperatures using a temperature ramp similar to the simulated loss-of-coolant accident experiments. These new tensile curves showed an approximately 80% increase in the ultimate tensile strength of the C26M alloy, indicating that a holding time of 10 min at 700 °C and 800 °C allows annealing to change the material microstructure. Using the updated tensile properties, the burst temperatures and stresses from the simulations showed remarkable agreement with the experimental results. This study was then extended by varying the initial pressure to highlight the burst temperature difference between standard Zircaloy-4 and C26M cladding under equivalent conditions. The results show that C26M has a burst temperature that is approximately 70–130 K greater than that of Zircaloy-4. In conclusion, these modeling predictions can be further improved by collecting high-temperature tensile data for C26M beyond the temperature ranges used in this work.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

A crystal plasticity finite element model embedding strain-rate sensitivities inherent to deformation mechanisms: Application to alloy AZ31

We report the fundamental power-law relationship representing the flow rule in crystal visco-plasticity ensures uniqueness in the selection of slip systems accommodating imposed plastic strain-rates. The power-law relationship also introduces an artificially high strain-rate sensitivity in crystal plasticity simulations, unless a high value of the power-law exponent is used. However, the use of high values for the exponent is limited by numerical tractability. This paper presents a numerical method implemented in a crystal plasticity finite element (CPFE) model for embedding any value of the power-law exponent reflecting the true material strain-rate sensitivity. Importantly, the method does not increase computation time involved in the simulations. The enhanced CPFE model is used to interpret and predict a complex strain-rate sensitive response and microstructural evolution of AZ31 Mg alloy. Measured values of strain-rate sensitivity for slip and twinning modes are used in the simulations. Calculations show that the model successfully captures the phenomena pertaining to the effect of changing applied strain-rate on the mechanical response including flow stress and evolution of texture and twinning for a broad range of strain-rates ranging from 10 -3 s -1 to 10 3 s -1 and loading orientations in tension and compression. It is shown that such predictions are a consequence of not only relative amounts of slip and twinning activities driven by a set of accurately characterized hardening law parameters but also values of the strain-rate sensitivities inherent to individual deformation mechanisms. Besides, the model validates the measured strain-rate dependency of deformation mechanisms while accurately reproducing the mechanical data. Hence, the model can be used to verify and further refine or infer measured strain-rate sensitivity per deformation mechanism by reproducing experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Segregated Approach for Modeling the Electrochemistry in the 3-D Microstructure of Li-Ion Batteries and Its Acceleration Using Block Preconditioners

Abstract Battery performance is strongly correlated with electrode microstructure. Electrode materials for lithium-ion batteries have complex microstructure geometries that require millions of degrees of freedom to solve the electrochemical system at the microstructure scale. A fast-iterative solver with an appropriate preconditioner is then required to simulate large representative volume in a reasonable time. In this work, a finite element electrochemical model is developed to resolve the concentration and potential within the electrode active materials and the electrolyte domains at the microstructure scale, with an emphasis on numerical stability and scaling performances. The block Gauss-Seidel (BGS) numerical method is implemented because the system of equations within the electrodes is coupled only through the nonlinear Butler–Volmer equation, which governs the electrochemical reaction at the interface between the domains. The best solution strategy found in this work consists of splitting the system into two blocks—one for the concentration and one for the potential field—and then performing block generalized minimal residual preconditioned with algebraic multigrid, using the FEniCS and the Portable, Extensible Toolkit for Scientific Computation libraries. Significant improvements in terms of time to solution (six times faster) and memory usage (halving) are achieved compared with the MUltifrontal Massively Parallel sparse direct Solver. Additionally, BGS experiences decent strong parallel scaling within the electrode domains. Last, the system of equations is modified to specifically address numerical instability induced by electrolyte depletion, which is particularly valuable for simulating fast-charge scenarios relevant for automotive application.

25 ENERGY STORAGE↗
DOE OSTI2020

An active learning high-throughput microstructure calibration framework for solving inverse structure–process problems in materials informatics

Determining a process–structure–property relationship is the holy grail of materials science, where both computational prediction in the forward direction and materials design in the inverse direction are essential. Problems in materials design are often considered in the context of process–property linkage by bypassing the materials structure, or in the context of structure–property linkage as in microstructure-sensitive design problems. However, there is a lack of research effort in studying materials design problems in the context of process–structure linkage, which has a great implication in reverse engineering. In this paper, given a target microstructure, we propose an active learning high-throughput microstructure calibration framework to derive a set of processing parameters, which can produce an optimal microstructure that is statistically equivalent to the target microstructure. The proposed framework is formulated as a noisy multi-objective optimization problem, where each objective function measures a deterministic or statistical difference of the same microstructure descriptor between a candidate microstructure and a target microstructure. Furthermore, to significantly reduce the physical waiting wall-time, we enable the high-throughput feature of the microstructure calibration framework by adopting an asynchronously parallel Bayesian optimization to exploit high-performance computing resources. Case studies in additive manufacturing and grain growth are used to demonstrate the applicability of the proposed framework, where kinetic Monte Carlo (kMC) simulation is used as a forward predictive model, such that for a given target microstructure, the target processing parameters that produced this microstructure are successfully recovered.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Uncovering grain and subgrain microstructure at the scale of additive manufacturing melt tracks with a scalable cellular automaton solidification model

Metal additive manufacturing, characterized by rapid solidification, yields refined grains with a distinctive cellular subgrain microstructure that plays a pivotal role in determining material properties. Due to the significant computational expense demanded to simulate the required physics with submicron spatial resolution, their numerical simulations have been limited to proof-of-concept studies to either 2D or small subregions of a melt pool. In this study, an open-source, scalable, solidification code, muMatScale, based on the cellular automaton method, has been developed to predict the grain and the underlying subgrain microstructure over an entire melt pool. The model incorporates flexible parallelization schemes, utilizing MPI and OpenMP GPU Offloading, in addition to appropriate multi-physics specific to non-equilibrium rapid solidification in AM. The impact of nucleation parameters on grain microstructures was investigated with a focus on grain size variations and morphology transitions. With selected nucleation parameters, the simulation predicted the grain size, subgrain morphology, crystallographic orientation, and microsegregation aligned with experimental measurements. The model demonstrates that epitaxial grain growth is a dominant factor at the melt pool boundary, influencing grain size variation under different grain sizes in the build plate while maintaining consistent primary dendrite arm spacing under identical thermal conditions. Here, the highly efficient numerical model enables large-scale simulations with a spatial resolution of 100 nm or less, unveiling unprecedented insights into thermal and solutal diffusion driven grain growth, and the subgrains with microsegregation within grains in 3D across scales. muMatScale will enable the linking of submicron length-scale microstructure to part-level material behavior by investigating fundamental solidification problems at the intercellular scale in many-track and many-layer builds.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Microstructure development during rapid alloy solidification

Abstract Solidification processing of structural alloys can take place over an extremely wide range of solid–liquid interface velocities spanning six orders of magnitude, from the low-velocity constitutional supercooling limit of microns/s to the high-velocity absolute stability limit of m/s. In between these two limits, the solid–liquid interface is morphologically unstable and typically forms cellular-dendritic microstructures, but also other microstructures that remain elusive. Rapid developments in additive manufacturing have renewed the interest in modeling the high-velocity range, where approximate analytical theories provide limited predictions. In this article, we discuss recent advances in phase-field modeling of rapid solidification of metallic alloys, including a brief description of state-of-the-art experiments used for model validation. We describe how phase-field models can cope with the dual challenge of carrying out simulations on experimentally relevant length- and time scales and incorporating nonequilibrium effects at the solid–liquid interface that become dominant at rapid rates. We present selected results, illustrating how phase-field simulations have yielded unprecedented insights into high-velocity interface dynamics, shedding new light on both the absolute stability limit and the formation of banded microstructures that are a hallmark of rapid alloy solidification near this limit. We also discuss state-of-the-art experiments used to validate those insights. Graphical abstract

36 MATERIALS SCIENCE↗
NASA NTRS2004

High-Pressure Minerals in Meteorites: Constraints on Shock Conditions and Duration

The objective of this research was to better understand the conditions and duration of shock metamorphism in meteorites through microstructural and microanalytical characterization of high-pressure minerals. A) Continue to investigate the mineralogy and microstructures of melt-veins in a suite of chondritic samples ranging from shock grades S3 through S6 to determine how the mineral assemblages that crystallize at high-pressure and are related to shock grade. B) Investigate the chemical, mineralogical, and microstructural heterogeneities that occur across melt veins to interpret crystallization histories. C) Use static high-pressure experiments to simulate crystallization of melt veins for mineralogical and textural comparisons with the melt veins of naturally shocked samples. D) Characterize the compositions and defect microstructures of polycrystalline ringwoodite, wadsleyite, majorite, (Mg,Fe)Si03-ilmenite and (Mg,Fe)SiO3-perovskite in S6 samples to understand the mechanisms of phase transformations that occur during shock. These results will combined with kinetic data to constrain the time scales of kinetic processes. E) Investigate the transformations of metastable high-pressure minerals back to low- pressure forms to constrain post-shock temperatures and estimates of the peak shock pressure. Of these objectives, we have obtained publishable data on A, B and D. I am currently doing difficult high-pressure melting and quench experiments on an L chondrite known as Mbale. These experiments will provide additional constraints on the mineral assemblages that are produced during rapid quench of an L chondrite at pressures of 16 to 25 GPa. Results from published or nearly published research is presented below. Lists of theses, dissertations and publications are given below.

Sharp, Thomas G.↗
NASA NTRSDate not supplied

Uncertainty Quantification and Sensitivity Analysis in Process-Structure-Property Simulations for Laser Powder Bed Fusion Additive Manufacturing

Process variations and process-induced defects like porosity cause significant uncertainty in the microstructure and mechanical behavior of additively manufactured metals. Establishing process-structure-property (PSP) relationships and quantifying uncertainty using experiments alone is costly, especially for structural applications where mechanical allowables must be established for qualification and certification. This work presents a PSP simulation framework for laser powder bed fusion with a focus on uncertainty quantification through probabilistic calibration and multi-fidelity uncertainty propagation. Motivated by phenomenological input parameters related to grain nucleation and growth that are difficult to characterize, a global sensitivity analysis (GSA) is completed. Through GSA, the most important input parameters are identified based on their influence on the statistical distributions of microstructural metrics that influence mechanical behavior, including grain size, morphology, and crystallographic texture. The results provide insight on what experiments are necessary to quantify and control PSP uncertainties, particularly those associated with the more challenging input parameters.

additive manufacturing↗
DOE OSTI2024

Enhanced mobility of dislocation network nodes and its effect on dislocation multiplication and strain hardening

Understanding plastic deformation of crystals in terms of the fundamental physics of dislocations has remained a grand challenge in materials science for decades. To overcome this, the Discrete Dislocation Dynamics (DDD) method has been developed, but its lack of atomistic resolution leaves open the possibility that certain key mechanisms may be overlooked. Here, by comparing large-scale Molecular Dynamics (MD) with DDD simulations performed under identical conditions we uncover significant discrepancies in the predicted strength and microstructure evolution in BCC crystals under high-strain rate conditions. These are traced to unexpected behaviors of dislocation network nodes forming at dislocation intersections, that can move in ways not previously anticipated as revealed by MD. Once these newfound freedoms of nodal motion are incorporated, DDD simulations begin to closely match plastic evolution observed in MD. This additional mechanism of motion whereby non-screw dislocations can change their glide plane profoundly affects fundamental processes of dislocation multiplication, recovery and storage that define strength of metals.

36 MATERIALS SCIENCE↗