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At least 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Simulation of Oxidative Etch Pit Formation and Growth on FiberForm

Erosion of carbon surfaces due to oxidation does not occur uniformly but through the formation of localized etch pits because of active surface sites. These active sites are formed due to the presence of atomic defects on the carbon surface and have much higher reactivity compared to average non-defective sites. Thus, these active sites are the first to react during ablation, resulting in their removal. This causes all the neighboring atoms to be defective, and increasing their reactivity, thus leading to localized carbon removal around these “active” sites. In this manner, these highly reactive defects serve as nucleation sites for the formation and growth of etch pits, with detrimental effects on the structural integrity. In order to understand the influence of these etch pits on the material properties of carbon fiber microstructures, we have developed a new capability within direct simulation Monte Carlo (DSMC) to capture the etch pit formation process. This capability is developed within the DSMC code SPARTA (Stochastic PArallel Rarefied-gas Time-accurate Analyzer) and can model the material removal in the presence of active sites leading to the formation of etch pits. The focus of the current work will be to study the effect of etch pits on the material properties of FiberForm, the precursor substrate of the PICA Thermal Protection System (TPS) material. The microstructure of virgin FiberForm obtained directly from X-ray microtomography scans is used within SPARTA to obtain the ablated geometries with etch pits. These pitted microstructures are then imported into the Porous Microstructure Analysis (PuMA) software and various material properties such as thermal conductivity, elasticity, and permeability are computed. The variation of these properties because of the complex evolution of the surface topology due to the formation of etch pits is studied and analyzed. Furthermore, the effect of pitting is compared to the case of uniform radial shrinking of fibers, which has been the standard for modelling ablation of carbon structures, and significant differences are observed. Thus, a physically realistic model of material removal through the formation of etch pits will be helpful in predicting the degradation of carbon-based TPS more accurately during oxidation; as well as other mechanisms such as spallation, which involves the removal of chunks of material into the flow due to the growth of etch pits. This will ultimately improve our understanding of the failure modes in these materials due to ablation.

DSMC↗
DOE OSTI2020

Competing Interactions between Mesoscale Length-Scales, Order-Disorder, and Martensitic Transformation in Ferromagnetic Shape Memory Alloys

In the present study, the effects of composition and heat treatments and the resulting microstructural changes on the martensitic transformation and ferromagnetic transition have been investigated in NiCoMnIn metamagnetic shape memory alloys. In this shape memory alloy system, it is observed that upon heat treatments at a wide temperature range, the onset temperature of the martensitic transformation follows a non-monotonic behavior with respect to heat treatment time, and the nature of the non-monotonic behavior is also a function of composition. This behavior cannot be attributed to well-known factors such as precipitation, change in local composition due to the precipitation and/or global degree of order. In this work, a systematic investigation through synthesis, thermal processing and characterization via thermo-physical measurements, transmission electron microscopy and in-situ synchrotron x-ray diffraction experiments has been used to correlate the non-monotonic dependence of the martensitic transformation and ferromagnetic transition temperatures to the evolution of L2 1 domains arising from a order/disorder phase transition. A thermodynamic model for the magneto-structural transition is combined with classical nucleation theory to further ascertain the role of microstructural length-scales on the onset of the martensitic transformation. This work thus provides understanding of the thermodynamic and kinetic factors that can be controlled to tune the coupled magneto-structural transformations in NiCoMnIn metamagnetic shape memory alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Using machine-learning to understand complex microstructural effects on the mechanical behavior of Ti-6Al-4V alloys

Structural materials properties are highly dependent on their microstructure. Their microstructure is in turn affected by multiple fabrication and thermo-mechanical treatment parameters, all of which conform a highly-dimensional parametric space with often hidden correlations that are difficult to extract by experimentation alone. This is particularly true for alloys of the dual-phase Ti-6Al-4V family, with their greatly complex and rich microstructures, which combine several intrinsic length scales associated with multiple grain and subgrain structures, grains with different crystal lattices (α and β phases), and complex chemistry. In this paper we use a comprehensive set of machine learning techniques to develop predictive tools relating the yield strength and hardening rate of these alloys to a set of input parameters covering extensive ranges. The data generator is a finite-element crystal plasticity model for polycrystal deformation that takes into account slip anisotropy and employs standard dislocation evolution models for the α and β phases of Ti-based alloys. Our dataset includes over two thousand independent simulations and is used to train the machine learning models, which are then used to establish correlations between microstructural parameters and the alloys’ mechanical response. Our results point to the most influential parameters affecting yield strength and hardening rate, information that can then be used to guide experimental synthesis and characterization efforts to save time and resources.

36 MATERIALS SCIENCE↗
DOE OSTI2019

DE-SC0004913: The role of microstructural neighborhoods in forming and evolving slip localization in polycrystalline metals during cyclic plasticity (Final Report)

During this grant we processed and analyzed data from High Energy X-ray Diffraction (HEXD). We conducted a study of the evolution of an aggregate of commercially pure copper crystals subjected to cyclic loading conditions consistent with low cycle fatigue (LCF); each fatigue cycle contains macroscopically elastic-plastic deformation. The uniaxial test specimen initially loads elastically and yields in tension, then unloads elastically and re– yields in compression. The macroscopic cyclic stress-strain curve forms characteristic hysteresis loops that change in size (typically increase) with each cycle reflecting the plasticity-induced material evolution that is taking place within each crystal. It has been hypothesized that at some point, the to-and-fro plastic slip within one crystal or a group of crystals initiates a fatigue crack. Using HE x-ray diffraction we studied the cyclic plasticity within every deforming crystal by measuring how the lattice misorientation changes as the sample is loaded around the hysteresis loop.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Experiments and simulations on solidification microstructure for Inconel 718 in powder bed fusion electron beam additive manufacturing

Previous research on the powder bed fusion electron beam additive manufacturing of Inconel 718 has established a definite correlation between the processing conditions and the solidification microstructure of components. However, the direct role of physical phenomena such as fluid flow and vaporization on determining the solidification morphology have not been investigated quantitatively. In this work, we investigate the transient and spatial evolution of the fusion zone geometry, temperature gradients, and solidification growth rates during pulsed electron beam melting of the powder bed with a focus on the role of key physical phenomena. The effect of spot density during pulsing, which relates to the amount of heating of the build area during processing, on the columnar-to-equiaxed transition of the solidification structure was studied both experimentally and theoretically. Predictions and the evaluation of the role of heat transfer and fluid flow were established using existing solidification theories combined with transient, three-dimensional numerical heat transfer and fluid flow modeling. Metallurgical characteristics of the alloy’s solidification are extracted from the transient temperature fields, and microstructure is predicted and validated using optical images and electron backscattered diffraction data from the experimental results. Simulations show that the pure liquid region solidified quickly, creating a large two-phase, mushy region that exists during the majority of solidification. While conductive heat transfer dominates in the mushy region, both the pool geometry and the solidification parameters are affected by convective heat transfer. Lastly, increased spot density during processing is shown to increase the time of solidification, lowering temperature gradients and increasing the probability of equiaxed grain formation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Constitutional under-potential plating (CUP) – New insights for predicting the morphological stability of deposited lithium anodes in lithium metal batteries

Lithium (Li) cycling in lithium metal batteries (LMBs) inevitably witnesses a non-planar Li/electrolyte interface (cellular/dendritic microstructure) affecting the performance, safety and reliability of LMBs. Herein, the “constitutional under-potential plating” (CUP) concept is presented for the first time to understand the evolution, formation and predict the morphological stability/instability of the Li/electrolyte interface. Here, the CUP condition, a measure of the driving force for interface perturbation, occurs when the true potential gradient at the interface is smaller than the equilibrium electrodeposition potential gradient at the Li/electrolyte interface resulting in the electrolyte ahead of the Li-electrolyte interface to be in an under-potential state. Detailed CUP criterion calculations conducted herein establishes the relationship of battery operating conditions (e.g. current density, potential gradient) with the electrolyte properties (e.g. Li-ion transference number and diffusion coefficient) predicting the morphological stability condition at the interface. In addition to the driving force for interface perturbation, the capillarity effect or the Gibbs Thomson effect, a measure of the resistance to perturbation of the perturbed interface is discussed for understanding the influence of interfacial energy/adhesion energy between the current collector and the deposited Li on the overall morphological stability of the Li/electrolyte interface, a critical criterion for the unwanted dendritic morphology.

25 ENERGY STORAGE↗
NASA NTRSDate not supplied

TPSAS-NF1676L-13792-DND

Extreme structural requirements of future aerospace vehicles motivate the development of new, ultra-durable materials and game-changing methodologies for material certification and sustainment. Computational simulations spanning many orders of magnitude in length and time scales—from the nanoscale of underlying damage processes to the larger scales of continuum cracks—are being developed to support these requirements. Results of these simulations are used to deduce key aspects of material response to loads and environments, including: - The microstructural mechanics that govern metal fatigue crack initiation and growth - The variety and complexity of the dislocation-precipitate interac- tions that underpin plastic behavior and damage evolution - The energetic principles that govern the interaction of water with crack surfaces within a structural component - The mechanics of grain boundary separation Modeling the physics behind these metal fatigue behaviors is extremely complex, and requires intensive, high-fidelity simulations. The knowledge gained through these simulations, however, is forming the keystone for advanced material design and will enable development of more capable, reliable structures for aerospace vehicles.

Jacob Hochhalter↗
DOE OSTI2021

Iron-rich microstructure records of high temperature multi-component silicate melt behavior in nuclear fallout

Above-ground nuclear explosions that interact with the surface of the earth entrain materials from the surrounding environment, influencing the resulting physical and chemical evolution of the fireball, which can affect the final chemical phase and mobility of hazardous radionuclides that are dispersed in the environment as fallout particles. The interaction of iron with a nuclear explosion is of specific interest due to the potential for iron to act as a redox buffer and because of the likelihood of significant masses of metals to be present in urban environments. We investigated fallout from a historic surface interacting nuclear explosion conducted on a steel tower and report the discovery of widespread and diverse iron-rich micro-structures preserved within the samples, including crystalline dendrites and micron-scale iron-rich spheres with liquid immiscibility textures. We assert these micro-structures reflect local redox conditions and cooling rates and can inform interpretation of high temperature events, enabling new insights into fireball condensation physics and chemistry when metals from the local environment (i.e. structural steel) are vaporized or entrained. Finally, these observations also significantly expand the availability of silicate immiscibility datasets applicable to rapidly quenched systems such as meteorite impact melt glass.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

CuCr 2 O 4 particle growth and evolution across sol–gel routes and calcination profiles

CuCr 2 O 4 spinel is a candidate coating material for central receivers in concentrating solar power to protect structural alloys against high temperature oxidation and related degradation. Coating performance and microstructure of dip-coated and sintered coatings is dictated by the initial particle size of the CuCr 2 O 4 and sintering temperature, but can be compromised by particle agglomeration. Here in this study, sub-micron particles were synthesised through the Pechini and modified Pechini sol–gel methods. Phase composition was confirmed via X-ray diffraction. Particle growth during calcination of the nanoparticles at different temperatures (650°C, 750°C, 850°C) and times (between 1 and 24 h) was measured via laser diffraction and scanning electron microscopy. The modified Pechini method displayed evidence of smaller particle sizes and greater agglomeration. The kinetics of particle growth observed are consistent with a diffusion limited inhibited grain growth model.

36 MATERIALS SCIENCE↗
DOE OSTI2025

PROCESS-STRUCTURE-PROPERTY RELATIONSHIPS IN LASER POWDER BED FUSION PRODUCED 17-4 PH STEEL

Laser powder bed fusion (LPBF) is a metal additive manufacturing method that produces non-traditional microstructures as a result of the rapid solidification and thermal cycling inherent to the process. When using LPBF-produced material in application, these unique microstructures challenge the applicability of well developed mechanical property databases achieved by conventional heat treatments. For wider adoption of this technology, a more holistic understanding is necessary on how process attributes develop material structure, which dictate mechanical properties. This dissertation explores the process– structure–property relationships in LPBF 17-4 PH steel through systematic evaluation of atmospheric processing and heat treatment effects on microstructure and mechanical performance. Specimens were fabricated under controlled build environments, subjected to a range of solutionizing, homogenizing, and aging treatments, and characterized using optical microscopy, electron back scatter diffraction (EBSD), and X-ray diffraction (XRD) to quantify phase evolution. Tensile testing was performed to directly link heat treatment pathway and nitrogen absorption to mechanical performance. This work demonstrates where conventional heat treatment standards are applicable to LPBF 17-4 PH steel and where modifications are required. By directly correlating phase stability, nitrogen effects, and tensile response, this work provides practical guidelines for tailoring post-processing strategies. These findings underscore that successful application of LPBF 17-4 PH steel requires explicit consideration of both build environment and post-processing. By linking processing conditions to microstructure and performance, this work advances understanding of critical variables that govern reliability of additively manufactured precipitation-hardened stainless steels in demanding applications.

Brown, Benjamin [Kansas City National Security Cam↗
DOE OSTI2024

Temperature-dependent mechanical properties and crystal plasticity parameters for additively manufactured Haynes-214 alloy: Experiments and numerical modeling

Our experimental mechanical testing data demonstrated that the additively manufactured (AM) laser powder bed fusion (L-PBF) Haynes-214 alloy exhibits non-linear mechanical properties as the temperature rises from ambient to 870 °C. Crystal plasticity (CP) simulations provide an effective approach to gaining deeper insights into microstructure-property linkages under thermomechanical loading. This method can reduce the need for costly high-temperature mechanical testing while accounting for the effects of crystallographic texture and grain morphology on the mechanical behavior of AM materials. However, calibrating a CP model is time-consuming because individual simulations are computationally expensive and hundreds (or more) of iterations over parameter sets may be required. To address this issue, we have designed a machine learning-differential evolution (ML-DE) CP framework that can accurately interpolate the tensile properties of AM L-PBF Haynes-214 alloy across a wide temperature range from ambient to 870 °C, with minimal reliance on experimental data. The framework uses electron backscatter diffraction (EBSD) measurements to generate statistically equivalent microstructural volume elements to serve as inputs to the CP modeling framework. Stress–strain curves were generated from 1000 CP simulations, which serve as the training data set for the three ML regression algorithms explored: linear, extra-trees, and multi-layer perceptron. These three regression models were independently evaluated to compare their efficiency and identify the most suitable algorithm for the given problem. Results revealed that the extra-trees ML regressor outperforms the other models in both qualitative and quantitative aspects with an R 2 of 0.98. Subsequently, the differential evolution optimization approach is employed to calibrate the ML-based CP material parameters with experimental results obtained at various temperatures. Finally, temperature-dependent CP material parameters are formulated. The effectiveness and efficiency of the designed framework are validated through comparison with experimental results, demonstrating a high degree of agreement. These calibrated parametric constitutive equations enable further use of the CP model to study the deformation behavior of this alloy under a wide range of thermo-mechanical loading conditions.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

207Pb-206Pb Geochronology and Microstructures of Phosphates From Apollo 14 and 15 Soils

Phosphates (apatite and merrillite) are common accessory minerals in many Apollo basalt and regolith samples. Phosphates typically have lower closure temperatures than their companion accessory phase zircon for their U-Pb and (U-Th)/He geochronologic systems [e.g., 1, 2]. As such, the ages of phosphates in impact melt-bearing breccias have typically been used to constrain the ages of impact events [3]. Phosphates have also served as anchors for 207Pb-206Pb isochrons allowing for precise ages of basaltic samples to be determined [4]. Apatite is also a reservoir for volatile species (e.g., F, Cl, OH, S) [e.g., 5, 6] which are important for investigating the formation and evolution of the lunar interior [7-11]. Recent work by [11] and [12] has shown that deformation and exposure to high temperatures, especially those in impact environments, can influence both apatite chronology and chemistry. Here we present the first chronology and microstructure results of a large consortium study aimed at unraveling the impact and endogenous volatile record of phosphates extracted from lunar soils. These soils potentially sample a larger range of lithologies than the rocks returned by Apollo astronauts, and should, therefore, represent a more global phosphate record. For more information on low temperature (U-Th)/He thermochronology, please see the companion abstract [13].

C A Crow↗
DOE OSTI2023

Dislocation-density evolution and pileups in bicrystalline systems

Here, a dislocation-density crystalline plasticity (DCP) framework based on total and partial dislocation densities interactions was used to investigate the behavior of Cu/Pb bicrystals with a focus on GB effects. The modeling predictions were validated with bicrystal compression micropillar experiments. A key new aspect of the modeling approach is to account for partial dislocation-densities. A GB formulation that is directly linked to GB energies was used to monitor GB transmission and blockages, such that pileups can be monitored and predicted at the GB interfaces for misorientations. The predictions indicate that pileups can form due to fully and partially blocked slip-rates and perfect and partial dislocation-densities. As the nominal strain increases from five to fifteen percent, dislocation-densities and pileups significantly increase by almost an order of magnitude. The proposed validated approach provides a microstructural scale predictive framework that accounts for a myriad of defects related to the interactions of partial and perfect dislocation densities that interact at highly misoriented GBs; it is these interactions that are critical to the formation and evolution of dislocation-density pileups that can lead to physically limiting stress accumulations in bicrystals.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Critical impact of experimentally-driven strut level anisotropic material models in advanced stress analysis of additively manufactured lattice structures

The rapid acceleration in materials discovery may overshadow the importance of thoroughly understanding the mechanical performance of newly developed materials in demanding environments. The recent interest in combining parametric studies with machine learning techniques to explore how changes in specific processing parameters or model inputs affect the overall behavior of a material system can only be truly beneficial if the governing constitutive relations describing material behavior are accurately established. In this study, we demonstrate the critical impact of accurately representing strut-level anisotropic material behavior in advanced stress analysis of additively manufactured lattice structures (AMLS). We introduce a systematic experimental and modeling approach for developing strut-level anisotropic elastoplastic material models that account for the influence of microstructural features such as porosity, texture, and surface roughness on the development of local anisotropic mechanical properties, which vary with strut orientation relative to the build direction (BD). As a result the presented material model captures and relates the statistics of spatially varying struts’ microstructural features to the local stress distribution. Our findings suggest that incorporating strut-level anisotropic material behavior into unit cell analysis significantly influences the load distribution and evolution of local stresses within the structure. Therefore, accounting for this anisotropy is critical for developing an understanding of unit cell behavior and performance, including subsequent topology/component design optimization based on this analysis.

Sahoo, Subhadip [University of Arizona]↗
DOE OSTI2018

Statistical variability of mechanical fields in thermo-poro-elasticity: Multiscale analytical estimations applied to cement-based materials at early-age

Highlights: • Standard deviation of stresses in C-S-H has the order of magnitude of the stresses applied at concrete scale. • Fluctuations increase with the stiffness and contrast of phases. • Fluctuations are dependent of mechanical load. • Transformation fields also cause mechanical fluctuations. - Abstract: Analytical homogenization provides information about the average mechanical fields but can also be used to obtain information about the statistical variability or fluctuations of these fields. Here, we present analytical estimations of the fluctuations of elastic stresses within cement-based materials (CBM). Mori-Tanaka, self-consistent and generalized self-consistent schemes are combined to represent the multiscale character of CBM. The second moment of mechanical fields is derived from the internal energy. The presence of transformation fields and resulting fluctuations are considered. We account for the evolution of the volume fractions of phases due to cement hydration. Scenarios considering or not the ITZ are studied. Our estimations are dependent on load and representation CBM microstructure. The obtained standard deviation of stresses in C-S-H are on the order of the stresses applied at concrete scale. We provide estimations of the compressive strength of a cement paste at early-age using our results of fluctuation of stresses.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Pulsed laser deposition films from a Ba 2 FeMoO 6 target onto SrTiO 3 [001]: Chemical and magnetic inhomogeneity

Pulsed laser deposition films from Ba 2 FeMoO 6 (BFMO) targets onto SrTiO 3 [001] (STO) substrates have been reported previously to have non-zero magnetism at 300 K, a majority of magnetic ordering at 240 K that is less than the 370 K ordering temperature of polycrystalline BFMO, and suppressed saturation magnetization compared to polycrystalline BFMO. To interrogate these previously reported observations of BFMO on STO, here we have used a combination of x-ray diffraction, atomic force microscopy, x-ray and neutron reflectivity, and x-ray photoelectron spectroscopy that shows inhomogeneities. The present results show off-stoichiometry on the A-site by incorporation of Sr from the substrate and on the B-site to have %Fe/%Mo > 1 by evolution of BaMoO 4 . There is an enhanced ordering temperature and magnetic response nearer to the SrTiO 3 interface compared to the air interface. Depth dependent strain and microstructure are needed to explain the magnetic response. Finally, holistic considerations and implications are also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Evolution of Pore Structure and Permeability of Rocks Under Hydrothermal Conditions (Final Report)

The physical and transport properties of porous rocks can be altered by a variety of diagenetic, metamorphic, and tectonic processes, and the changes that result are of critical importance to such industrial applications as resource recovery, carbon dioxide sequestration, and waste isolation in geologic formations. The associated interrelationships between rocks, pore fluids and deformation are also key to understanding many natural processes, including dynamic metamorphism, fault mechanics, fault stability and pressure solution creep. In this project, we investigated the changes of permeability and pore geometry owing to inelastic deformation by solution-transfer, brittle fracturing and dislocation creep. In particular, we studied the coupling between pore fluids and deformation in fluid-filled quartz, calcite, mudstones and ultramafic rocks and examine the effects of coupled mechanical and chemical processes on the evolution of porosity and permeability under hydrothermal conditions. The investigations used a combination of techniques, that included triaxial laboratory experiments; uniaxial compressive loading with in situ observations of microstructure; permeability under hydrostatic compression; observations of microstructure using optical and electron microscopes, and micro-CT imaging; and numerical calculations. Laboratory experiments were designed to provide mechanical and transport data under conditions that isolate the particular mechanisms responsible for the changes. The data obtained were used to quantify changes in surface roughness, porosity, pore dimensions and their spatial fluctuations. The results of the experiments and data from image analyses were compared to the results of network, finite-difference and other numerical models to verify the validity of experimentally established relations between permeability and other rock properties. A bibliography for the period from 2015-2019 is appended below. New results obtained in the final year and the unfunded extension period are detailed below.

58 GEOSCIENCES↗
NASA NTRS1991

Containerless processing and rapid solidification of Nb-Si alloys in the niobium-rich eutectic range

Containerless processing and rapid solidification techniques were used to process Nb-Si alloys in the Nb-rich eutectic range. Electromagnetically levitated drops were melted and subsequently splat-quenched from different temperatures. A variety of eutectic morphologies was obtained as a function of the degree of superheating or undercooling of the drops prior to splatting. Metallic glass was observed only in drops quenched from above the melting temperature. Microstructures of splats deeply undercooled prior to quenching were very fine and uniform. These results are discussed in terms of classic nucleation theory concepts and the expected heat evolution at different regions of the splat during the rapid quenching process. The locations of the coupled-zone boundaries for the alpha-Nb + Nb3Si eutectic are also suggested.

Hofmeister, W. H.↗