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At least 19 records

EDQNM closure: A homogeneous simulation to support it. A quasi-homogeneous simulation to disprove it

It is known that two-point closures are useful tools for understanding and predicting turbulence. Among the various closures, the Eddy Damped Quasi-Normal Markovian (EDQNM) approach is one of the simplest and, at the same time, most useful. Direct numerical simulations (DNS) can provide information that can be used to test the validity of two-point theories. It is the purpose of the present work to use DNS to validate, or improve upon, EDQNM. A case was selected for which EDQNM is known to give satisfactory results: homogeneous isotropic turbulence. Quantities were then evaluated which may be used to test the assumptions of two-point closure approximations: spectral Lagrangian time scales. The goal was to make a careful and refined study to validate the EDQNM theory. A reference case was built for which EDQNM is likely to give poor results. An attempt to generate a quasi-homogeneous turbulent field containing organized structures, was built by artifically injecting them in the initial conditions. The results of direct simulations using such initial conditions are expected to provide a challenge for EDQNM since this kind of field is simple enough to allow comparisons with two-point theories, but at the same time contains coherent structures which cannot be expected to be accurately accounted for by closures based on expansions about Gaussianity.

Bertoglio, J. P.

Homogenization of Dendritic Structures and the High-Temperature Strength of the Refractory High-Entropy Alloy MoNbTaVW

MoNbTaVW, a pioneering refractory high-entropy alloy (RHEA), is renowned for its exceptional strength at elevated temperatures. Like most RHEAs, it solidifies into a dendritic microstructure with steep concentration gradients, necessitating heat treatment for equilibration. Steep concentration gradients typically complicate mechanical property analysis and modeling, key challenges for high-throughput alloy discovery. This study examines the effects of high-temperature homogenization (1800 °C for 8 hours) on the microstructure and mechanical properties of MoNbTaVW across temperatures up to 1200 °C. Postmortem microstructural analysis, coupled with chemical, crystallographic, and mechanical assessments, revealed that yield strength was surprisingly insensitive to homogenization, with less than a 3 pct difference between as-cast and heat-treated materials. Nanoindentation confirmed minimal nanohardness changes across the dendritic structure at room temperature. However, homogenization significantly enhanced high-temperature work hardening, producing higher peak compressive strength. Both as-cast and homogenized MoNbTaVW exhibited room-temperature strengths of 1400 MPa, exceeding previously reported values. These findings demonstrate that high-temperature treatment enables microstructural homogenization without compromising strength, a unique behavior among RHEAs. In conclusion, while not universally applicable, this insight highlights the importance of understanding microstructural development in experimental alloys and offers a pathway to design alloys that achieve homogeneous-like properties without heat treatment.

Rietema, C. J. [Lawrence Livermore National Labora

Homogeneity of lava flows - Chemical data for historic Mauna Loan eruptions

Chemical analyses of basalts collected from the major historic eruptions of Mauna Loa volcano show that many of the flow fields are remarkably homogeneous in composition. Despite their large size (lengths 9-85 km), large areal extents (13-114 sq km), and various durations of eruption (1-450 days), many of the flow fields have compositional variability that is within, or close to, the analytical error for most elements. The flow fields that are not homogeneous vary mainly in olivine content in an otherwise homogeneous melt. Some are composite flow fields made up of several, apparently homogeneous subunits erupted at different elevations along the active volcanic rifts. Not all volcanoes produce lavas that are homogeneous like those of Mauna Loa. If studies such as this are to be used to evaluate compositional diversity in lavas where there is a lack of sampling control, such as on other planets, it is necessary to understand why some flow units and flow fields are compositionally homogeneous and others are not, and to develop criteria for distinguishing between them.

Rhodes, J. M.

Chemical zoning and homogenization of olivines in ordinary chondrites and implications for thermal histories of chondrules

The extent and degree of homogenization of chemical zoning of olivines in type 3 ordinary chondrites is studied in order to obtain some constraints on cooling histories of chondrites. Based on Mg-Fe and CaO zoning, olivines in type 3 chondrites are classified into four types. A single chondrule usually contains olivines with the same type of zoning. Microporphyritic olivines show all four zoning types. Barred olivines usually show almost homogenized chemical zoning. The cooling rates or burial depths needed to homogenize the chemical zoning are calculated by solving the diffusion equation, using the zoning profiles as an initial condition. Mg-Fe zoning of olivine may be altered during initial cooling, whereas CaO zoning is hardly changed. Barred olivines may be homogenized during initial cooling because their size is relatively small. To simulated microporphyritic olivine chondrules, cooling from just below the liquidus at moderately high rates is preferable to cooling from above the liquidus at low rates. For postaccumulation metamorphism of type 3 chondrites to keep Mg-Fe zoning unaltered, the maximum metamorphic temperature must be less than about 400 C if cooling rates based on Fe-Ni data are assumed. Calculated cooling rates for both Fa and CaO homogenization are consistent with those by Fe-Ni data for type 4 chondrites. A hot ejecta blanket several tens of meters thick on the surface of a parent body is sufficient to homogenize Mg-Fe zoning if the temperature of the blanket is 600-700 C. Burial depths for petrologic types of ordinary chondrites in a parent body heated by Al-26 are broadly consistent with those previously proposed.

Miyamoto, Masamichi

Reproducibility, Replicability, and Research Quality in Homogeneous Catalysis

Researchers from all sectors of homogeneous catalysis convened in response to concerns regarding reproducibility in science to analyze the issue and provide recommendations. In addition to an in- person workshop, the group engaged the broader homogeneous catalysis community through a webinar series and virtually during the workshop. Results of the project affirm that homogeneous catalysis is not in a reproducibility crisis, as evidenced by the field’s current and past contributions to society that have led to economic growth and advances in a range of industries from agriculture to consumer goods to human health. However, it is not uncommon for researchers to encounter obstacles related to reproducibility. Ensuring reproducibility remains the responsibility of the community, both in current work and in training future researchers. This report is intended to engage key stakeholders, including disciplinary societies, publishers, employers, research leaders, and researchers, in practices that maximize reproducible homogeneous catalysis and ensure continued innovation and translatable discoveries. Recommendations made herein are also framed to be applicable beyond homogeneous catalysis, empowering the broader chemical if not scientific community.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Estimating SAR Doppler Shifts From Quasi-Homogeneous Targets

Linear-estimator subalgorithm optimized for local terrain. Algorithm processes some of information in synthetic-aperture-radar echoes from quasi-homogeneous targets, yielding optimal estimates of Doppler frequency shifts. Differs from one described in article, "Estimating SAR Doppler Shifts From Homogeneous Targets", NPO-17869, though offers similar advantages for measurements of wind shears and speeds of ocean currents. Derivation of algorithm involves some of same terminology and simplifying assumptions, however, target area considered quasi-homogeneous in sense it consists of patchwork of subareas, each of which is homogeneous target differing from its neighbors. This assumption more realistic than assumption of homogeneity.

Jin, Michael Y.

Multiphysics simulation of TRISO fuel compacts and the effects of homogenization on silver release predictions

This work studies the impact of explicit and homogenized modeling approaches on the multiphysics simulation of TRistructural ISOtropic (TRISO) fuel compacts in prismatic High Temperature Gas Reactors (HTGRs) and the silver release predictions. TRISO fuel compacts exhibit complex double heterogeneity that significantly affects heat conduction, neutron transport, and fission products release. In this work, we use Cardinal, a multiphysics tool based on the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework, to couple neutron transport and heat conduction. OpenMC is used for neutron transport and the MOOSE heat transfer module is used for the heat conduction. Then, we use BISON for the silver release predictions. Two different modeling approaches—explicit modeling of individual TRISO particles and homogenized representation using effective thermal properties—are compared at high TRISO packing fractions (20% and 40%) across varying power densities. Results demonstrate that homogenization significantly under-predicts peak temperatures, for the case of high power/TRISO, there is a difference of 83.73 K in the maximum temperature. Additionally, homogenization underestimates the silver release predictions compared to explicit modeling. Specifically, the temperature and power density differences lead to significant differences in silver release predictions. This work demonstrates the importance of accurately modeling heterogeneity of the TRISO particles to reliably predict fission product release and assess reactor safety margins.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS

The structure of the vorticity field in homogeneous turbulent flows

The structures of the vorticity fields in several homogeneous irrotational straining flows and a homogeneous turbulent shear flow were examined using a database generated by direct numerical simulation of the unsteady Navier-Stokes equations. In all cases, strong evidence was found for the presence of coherent vortical structures. The initially isotropic vorticity fields were rapidly affected by imposed mean strain and the rotational component of mean shear and developed accordingly. In the homogeneous turbulent shear-flow cases, the roll-up of mean vorticity into characteristic hairpin vortices was clearly observed, supporting the view that hairpin vortices are an important vortical structure in all turbulent shear flows; the absence of mean shear in the homogeneous irrotational straining flows precludes the presence of hairpin-like vortices.

Rogers, Michael M.

Predicting equilibrium states with Reynolds stress closures in channel flow and homogeneous shear flow

Turbulent channel flow and homogeneous shear flow have served as basic building block flows for the testing and calibration of Reynolds stress models. A direct theoretical connection is made between homogeneous shear flow in equilibrium and the log-layer of fully-developed turbulent channel flow. It is shown that if a second-order closure model is calibrated to yield good equilibrium values for homogeneous shear flow it will also yield good results for the log-layer of channel flow provided that the Rotta coefficient is not too far removed from one. Most of the commonly used second-order closure models introduce an ad hoc wall reflection term in order to mask deficient predictions for the log-layer of channel flow that arise either from an inaccurate calibration of homogeneous shear flow or from the use of a Rotta coefficient that is too large. Illustrative model calculations are presented to demonstrate this point which has important implications for turbulence modeling.

Abid, R.

Surface heterogeneity propagation and homogenization for pouch cell-scale Li metal anodes

Li metal anode is a promising candidate for next-generation energy storage systems and is widely explored in Li-ion and solid-state batteries. Despite its potential, Li metal anodes face instabilities during long-term cycling, especially when paired with NMC or sulfur-based cathodes, where Li is cycled at high capacities of 6-8 mAh/cm2, equivalent to a thickness of 30-40 µm. During such extensive utilization, degradation mechanisms such as excessive solid electrolyte interphase (SEI), dendrites, and dead Li emerge, and ultimately lead to sudden failure and reduced cycle life. The origin of the degradation mechanisms stem from surface heterogeneities introduced during Li foil manufacturing and storage [1, 2]. As cycling progresses, the local heterogeneities propagate, resulting in uneven Li utilization and degradation-prone regions across the electrode [3], which consequently induce performance variations at the cell level. This heterogeneity propagation is particularly pronounced in large-format pouch cells in practical applications, where the surface effects are magnified. Without a clear understanding of the multi-scale heterogeneities and the development of surface homogenization methods, the performance consistency will be compromised, hindering the commercialization of Li metal batteries. In this presentation, we investigate the evolution of surface heterogeneity propagation on commercially available Li foils. We discover that inhomogeneous Li utilization appears as early as the first half-cycle of formation, manifesting as localized clusters and pits. In pouch cell configurations, these features exhibit areal density variations across the electrode on a scale of millimeters. To improve Li utilization homogeneity, a scalable mechanical brushing method is introduced to remove the chemically heterogeneous surface passivation layer. Furtherore, the influence of utilization homogeneity on cell-to-cell consistency is evaluated using 32 Li-NMC811 pouch cells divided into as-received and brushed Li groups. On the brushed Li, clusters and pits are no longer observable, and the cells exhibit significantly improved consistency in discharge capacity trajectories and cycle lifetime. Overall, this study highlights the role of Li surface utilization homogeneity on long-term cycling performance. Our research provides a pathway for improving large-area electrode uniformity and establishing evaluation methods for cell-to-cell consistency, both are key steps toward the commercialization of Li metal batteries and beyond. [1] Otto, Svenja-K., et al. "In-depth characterization of lithium-metal surfaces with XPS and ToF-SIMS: toward better understanding of the passivation layer." Chemistry of Materials 33.3 (2021): 859-867. [2] Hatzell, Kelsey, et al. "Aligning lithium metal battery research and development across academia and industry." Joule (2024). [3] Kim, Sangwook, et al. "Calendar life of lithium metal batteries: Accelerated aging and failure analysis." Energy Storage Materials 65 (2024): 103147.

25 - ENERGY STORAGE

Effect of homogenization heat treatment on the evolution of carbonitrides in powder bed fusion processed INCONEL 718

Inconel 718 fabricated using laser powder-bed fusion, contains precipitates in the as-built condition that can be coarsened by high-temperature heat treatments. In this study, two homogenization heat treatment regimens were applied to discern the impact of heat treatment conditions on the growth of complex M(C, N) carbonitrides. In the first heat treatment, the samples underwent heat treatment between 1050 °C and 1200 °C for 0.5 h. In the second heat treatment, the samples were held at a constant temperature of 1150 °C, with varied holding times from 0.5 h to 8 h. Heat treatments dissolved the unstable Laves phase, but the carbonitrides persisted in the structure regardless of temperature and duration. Changes in the compositions, lattice parameters, and sizes of M(C, N) carbonitrides were measured using transmission electron microscopy and high-energy synchrotron X-ray diffraction. The results show an Nb enrichment at carbonitrides while Nb loss at the matrix with increased homogenization temperature. The findings suggest the optimum heat treatment conditions to achieve a homogeneous structure and controlled carbonitride size are between 1000 and 1050 °C for up to 2 h.

IN178

Structural uniformity and compositional homogeneity of solid-phase alloyed rod

Solid-phase processes have emerged as an alternative to fusion-based alloying to avoid coarse microstructures, undesirable phase formation, and high energy consumption. However, achieving uniform distribution of alloying elements during friction-based processing remains challenging due to highly heterogeneous thermomechanical conditions. This work evaluates the structural uniformity and compositional homogeneity of Al–Cu–Zn alloyed rods produced by friction extrusion (FE) and establishes the role of the rotational speed to feed rate ratio (N/V) on alloying effectiveness. A systematic matrix of FE experiments was conducted at constant extrusion ratio with N/V values ranging from 3.7 to 300. Compositional uniformity was assessed along the rod length (ICP-OES), in three dimensions (X-ray computed tomography), and at the microscale (SEM–EDS), supported by a gray-level co-occurrence matrix (GLCM)–based homogeneity metric. Smoothed particle hydrodynamics (SPH) simulations were used to reveal material flow and thermomechanical fields. Results show that N/V = 100 produces a high-shear mixing zone that eliminates the unmixed core and enables near-full dissolution and dispersion of Cu and Zn. At lower N/V, a laminar flow region persists at the rod center, causing segregation and large composition gradients. The combined experimental–computational analysis provides mechanistic insight into the transition from fragmented particle dispersion to thermomechanically assisted metallurgical mixing. This study establishes processing–structure relationships for solid-phase alloying and provides guidance for achieving homogenized compositions comparable to wrought alloys via rapid, scalable FE processing.

Aluminum

Controlling homogenization length scales and microstructure in additively manufactured Ti-Ta functionally graded materials

Materials with smooth compositional gradients or functionally grade materials (FGMs) produced via additive manufacturing (AM), enables joining dissimilar materials and optimizing multiple properties in advanced engineering applications. However, as-printed AM microstructures exhibit micro-segregation and solidification defects which, when combined with controlling macroscale gradient properties, complicates necessary post-processing. Here, we use CALPHAD-informed diffusion modelling to design post-processing heat treatments for lightweight to refractory FGMs. Ti-Ta (0 to 85 at. % Ta) FGMs were fabricated using laser-based directed energy deposition AM. Post-processing heat treatments at 1000° C and 1500° C were designed to promote homogenization across specific length scales and experimentally validated. Investigation of chemical segregation and microstructures demonstrated that the length scale of homogenization is controlled as a function of time, temperature, and local composition. Ta-rich regions exhibited incomplete homogenization compared to Ti-rich layers. Unmelted Ta particles were found to completely dissolve at 1500 °C. By controlling cooling rate (200 °C/min), martensitic structures were produced between 14–36 at. % Ta, consistent with martensite-start temperatures calculations, while furnace cooling (2 °C/min) produced α+β morphologies. This work establishes a validated predictive framework for designing post-processing to tailor microstructure and chemical architecture in AM FGMs, facilitating their deployment in demanding environments.

Materials science

Nanoscopic cross-grain cation homogenization in perovskite solar cells

Multiscale cation inhomogeneity has been a major hurdle in state-of-the-art formamidinium–caesium (FA–Cs) mixed-cation perovskites for achieving perovskite solar cells with optimal power conversion efficiencies and durability. Although the field has attempted to homogenize the overall distributions of FA–Cs in perovskite films from both plan and cross-sectional views, our understanding of grain-to-grain cation inhomogeneity and ability to tailor it—that is, spatially resolving the FA–Cs compositional difference between individual grains down to the nanoscale—are lacking. Here we reveal that as fundamental building blocks of a perovskite film, individual grains exhibit cationic compositions deviating from the prescribed ideal composition, severely limiting the interfacial optoelectronic properties and perovskite layer durability. This performance-limiting nanoscopic factor is linked to thermodynamic-driven morphological grooving, leading to a segmented surface landscape. At the grain triple junctions, grooves form nanoscale groove traps that hinder the mixing of solid-state cations across grains and thus retard inter-grain FA–Cs mixing. By rationally modulating the heterointerfacial energies, we reduced the depth of these nanoscale groove traps by a factor of three, significantly improving cation homogeneity. Perovskite solar cells with shallower nanoscale groove traps demonstrate enhanced power conversion efficiencies (25.62%) and improved stability under various standardized international protocols. In conclusion, our work highlights the significance of resolving surface nano-morphologies for homogeneous properties of perovskites.

77 NANOSCIENCE AND NANOTECHNOLOGY

First-order reactant in homogeneous turbulence before the final period of decay

A method is described for studying theoretically the concentration fluctuations of a dilute contaminate undergoing a first-order chemical reaction. The method is based on Deissler's (1958) theory for homogeneous turbulence for times before the final period, and it follows the approach used by Loeffler and Deissler (1961) to study temperature fluctuations in homogeneous turbulence. Four-point correlation equations are obtained; it is assumed that terms containing fifth-order correlation are very small in comparison with those containing fourth-order correlations, and can therefore be neglected. A spectrum equation is obtained in a form which can be solved numerically, yielding the decay law for the concentration fluctuations in homogeneous turbulence for the period much before the final period of decay.

Kumar, P.

Low-gravity homogenization and solidification of aluminum antimonide

The III-V semiconducting compound AlSb shows promise as a highly efficient solar cell material, but it has not been commercially exploited because of difficulties in compound synthesis. Liquid state homogenization and solidification of AlSb were carried out in the Apollo-Soyuz Test Project Experiment MA-044 in the hope that compositional homogeneity would be improved by negating the large density difference between the two constituents. Post-flight analysis and comparative characterization of the space-processed and ground-processed samples indicate that there are major homogeneity improvements in the low-gravity solidified material.

Ang, C.-Y.

Gravitational influences on the liquid-state homogenization and solidification of aluminum antimonide

Typical commercial or laboratory-prepared samples of polycrystalline AlSb contain microstructural inhomogeneities of Al- or Sb-rich phases in addition to the primary AlSb grains. The paper reports on gravitational influences, such as density-driven convection or sedimentation, that cause microscopic phase separation and nonequilibrium conditions to exist in earth-based melts of AlSb. A triple-cavity electric furnace is used to homogenize the multiphase AlSb samples in space and on earth. A comparative characterization of identically processed low- and one-gravity samples of commercial AlSb reveals major improvements in the homogeneity of the low-gravity homogenized material.

Ang, C.-Y.

Homogeneous and heterogeneous condensation of nitrogen in transonic flow

Onset of both homogeneous and heterogeneous nucleation for nitrogen gas has been measured in the Langley 0.3m Transonic Cryogenic Tunnel. Homogeneous nucleation data have been taken using a DFVLR CAST-10 airfoil and are used to evaluate classical liquid droplet theory and several proposed corrections to it. A correction for differences in translational energy states between the droplet and the bulk liquid due to either Reiss (1977) or Kikuchi (1977) achieves good agreement between the predicted onset of nucleation and the data. Good agreement is also found using a Tolman constant of 0.25 x 10 to the -10th m. Onset of heterogeneous nucleation on pre-existing seed particles in the flow has also been studied, and preliminary estimates of seed size and number are 0.25 x 10 to the -6th m and 3.0 x 10 to the 12th per kilogram of the gas. It is shown that this preexisting seed population is insufficient to influence the observed onset of homogeneous nucleation.

Hall, R. M.