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NASA NTRS1996

Friction and Wear of Ion-Beam-Deposited Diamondlike Carbon on Chemical-Vapor-Deposited, Fine-Grain Diamond

Friction and wear behavior of ion-beam-deposited diamondlike carbon (DLC) films coated on chemical-vapor-deposited (CVD), fine-grain diamond coatings were examined in ultrahigh vacuum, dry nitrogen, and humid air environments. The DLC films were produced by the direct impact of an ion beam (composed of a 3:17 mixture of Ar and CH4) at ion energies of 1500 and 700 eV and an RF power of 99 W. Sliding friction experiments were conducted with hemispherical CVD diamond pins sliding on four different carbon-base coating systems: DLC films on CVD diamond; DLC films on silicon; as-deposited, fine-grain CVD diamond; and carbon-ion-implanted, fine-grain CVD diamond on silicon. Results indicate that in ultrahigh vacuum the ion-beam-deposited DLC films on fine-grain CVD diamond (similar to the ion-implanted CVD diamond) greatly decrease both the friction and wear of fine-grain CVD diamond films and provide solid lubrication. In dry nitrogen and in humid air, ion-beam-deposited DLC films on fine-grain CVD diamond films also had a low steady-state coefficient of friction and a low wear rate. These tribological performance benefits, coupled with a wider range of coating thicknesses, led to longer endurance life and improved wear resistance for the DLC deposited on fine-grain CVD diamond in comparison to the ion-implanted diamond films. Thus, DLC deposited on fine-grain CVD diamond films can be an effective wear-resistant, lubricating coating regardless of environment.

Miyoshi, Kazuhisa↗

NASA NTRS2003

Interactions of Dust Grains with Coronal Mass Ejections and Solar Cycle Variations of the F-Coronal Brightness

The density of interplanetary dust increases sunward to reach its maximum in the F corona, where its scattered white-light emission dominates that of the electron K corona above about 3 Solar Radius. The dust will interact with both the particles and fields of antisunward propagating coronal mass ejections (CMEs). To understand the effects of the CME/dust interactions we consider the dominant forces, with and without CMEs. acting on the dust in the 3-5 Solar Radius region. Dust grain orbits are then computed to compare the drift rates from 5 to 3 Solar Radius. for periods of minimum and maximum solar activity, where a simple CME model is adopted to distinguish between the two periods. The ion-drag force, even in the quiet solar wind, reduces the drift time by a significant factor from its value estimated with the Poynting-Robertson drag force alone. The ion-drag effects of CMEs result in even shorter drift times of the large (greater than or approx. 3 microns) dust grains. hence faster depletion rates and lower dust-pain densities, at solar maxima. If dominated by thermal emission, the near-infrared brightness will thus display solar cycle variations close to the dust plane of symmetry. While trapping the smallest of the grains, the CME magnetic fields also scatter the grains of intermediate size (0.1-3 microns) in latitude. If light scattering by small grains close to the Sun dominates the optical brightness. the scattering by the CME magnetic fields will result in a solar cycle variation of the optical brightness distribution not exceeding 100% at high latitudes, with a higher isotropy reached at solar maxima. A good degree of latitudinal isotropy is already reached at low solar activity since the magnetic fields of the quiet solar wind so close to the Sun are able to scatter the small (less than or approx. 3 microns) grains up to the polar regions in only a few days or less, producing strong perturbations of their trajectories in less than half their orbital periods. Finally, we consider possible observable consequences of individual CME/dust interactions. We show that the dust grains very likely have no observable effect on the dynamics of CMEs. The effect of an individual CME on the dust grains, however, might serve as a forecasting tool for the directions and amplitudes of the magnetic fields within the CME.

Ragot, B. R.↗

NASA NTRS2005

GEMS Revealed: Spectrum Imaging of Aggregate Grains in Interplanetary Dust

Anhydrous interplanetary dust particles (IDPs) of cometary origin contain abundant materials that formed in the early solar nebula. These materials were transported outward and subsequently mixed with molecular cloud materials and presolar grains in the region where comets accreted [1]. GEMS (glass with embedded metal and sulfides) grains are a major component of these primitive anhydrous IDPs, along with crystalline Mg-rich silicates, Fe-Ni sulfides, carbonaceous material, and other trace phases. Some GEMS grains (~5%) are demonstrably presolar based on their oxygen isotopic compositions [2]. However, most GEMS grains are isotopically solar and have bulk chemical compositions that are incompatible with inferred compositions of interstellar dust, suggesting a solar system origin [3]. An alternative hypothesis is that GEMS grains represent highly irradiated interstellar grains whose oxygen isotopic compositions were homogenized through processing in the interstellar medium (ISM) [4]. We have obtained the first quantitative X-ray maps (spectrum images) showing the distribution of major and minor elements in individual GEMS grains. Nanometer-scale chemical maps provide critical data required to evaluate the differing models regarding the origin of GEMS grains.

Keller, L. P.↗

NASA NTRS2005

Space Weathering of Intermediate-Size Soil Grains in Immature Apollo 17 Soil 71061

Understanding space weathering, which is caused by micrometeorite impacts, implantation of solar wind gases, radiation damage, chemical effects from solar particles and cosmic rays, interactions with the lunar atmosphere, and sputter erosion and deposition, continues to be a primary objective of lunar sample research. Electron beam studies of space weathering have focused on space weathering effects on individual glasses and minerals from the finest size fractions of lunar soils [1] and patinas on lunar rocks [2]. We are beginning a new study of space weathering of intermediate-size individual mineral grains from lunar soils. For this initial work, we chose an immature soil (see below) in order to maximize the probability that some individual grains are relatively unweathered. The likelihood of identifying a range of relatively unweathered grains in a mature soil is low, and we plan to study grains ranging from pristine to highly weathered in order to determine the progression of space weathering. Future studies will include grains from mature soils. We are currently in the process of documenting splash glass, glass pancakes, craters, and accretionary particles (glass and mineral grains) on plagioclase from our chosen soil using high-resolution field emission scanning electron microscopy (FESEM). These studies are being done concurrently with our studies of patinas on larger lunar rocks [e.g., 3]. One of our major goals is to correlate the evidence for space weathering observed in studies of the surfaces of samples with the evidence demonstrated at higher resolution (TEM) using cross-sections of samples. For example, TEM studies verified the existence of vapor deposits on soil grains [1]; we do not yet know if they can be readily distinguished by surfaces studies of samples. A wide range of textures of rims on soil grains is also clear in TEM [1]; might it be possible to correlate them with specific characteristics of weathering features seen in SEM?

Wentworth, S. J.↗

NASA NTRS2007

Submicrometer Organic Grains: Widespread Constituents of the Early Solar System

Primitive meteorites and interplanetary dust particles (IDPs) contain remants of interstellar organic matter, marked by anomalous H and N isotopic ratios. These isotopic anomalies are attributed to mass fractionation during chemical reactions at cryogenic temperatures (10-100K) in a cold molecular cloud. Significant variations in the chemistry and isotopic compositions of organic compounds within and between these samples suggest varying histories of alteration and dilution of the presolar components. Recent studies have reported large H and N isotopic anomalies preserved in sub-m organic inclusions in both meteorites and IDPs. In the Tagish Lake meteorite, the largest H and N isotopic anomalies are associated with sub-m, hollow organic globules. The common physical, chemical, and isotopic characteristics of these globules suggest that they formed before being incorporated into their parent meteorite. These organic globules probably originated as organic ice coatings that formed on preexisting ice or mineral grains in a cold molecular cloud. Radiation driven photochemistry may have processed them into refractory organic grains. This model implies that submicrometer organic grains were widely distributed throughout the solar nebula during the epoch of planet formation. Submicrometer organic particles were detected by the Giotto and Vega encounters with comet Halley, termed CHON particles based on their major element chemistry. The first direct samples of cometary dust (comet Wild-2) were returned by the Stardust spacecraft in January 2006. These samples exhibit widely varying, fine grained mineralogy similar to anhydrous IDPs, including submicrometer carbonaceous grains. The submicrometer organic grains from comet Wild-2 exhibit H and N isotopic anomalies of similar magnitude to those commonly observed in primitive meteorites and IDPs. Isotopically anomalous, submicrometer organic grains have now been observed in meteorites, IDPs, the Oort-cloud comet Halley, and the Kuiper-belt comet Wild-2, suggesting that such grains were prevalent throughout the protoplanetary disk.

Messenger, Scott↗

NASA NTRS2010

Fatigue Resistance of the Grain Size Transition Zone in a Dual Microstructure Superalloy Disk

Mechanical property requirements vary with location in nickel-based superalloy disks. To maximize the associated mechanical properties, heat treatment methods have been developed for producing tailored microstructures. In this study, a specialized heat treatment method was applied to produce varying grain microstructures from the bore to the rim portions of a powder metallurgy processed nickel-based superalloy disk. The bore of the contoured disk consisted of fine grains to maximize strength and fatigue resistance at lower temperatures. The rim microstructure of the disk consisted of coarse grains for maximum resistance to creep and dwell crack growth at high temperatures up to 704 C. However, the fatigue resistance of the grain size transition zone was unclear, and needed to be evaluated. This zone was located as a band in the disk web between the bore and rim. Specimens were extracted parallel and transverse to the transition zone, and multiple fatigue tests were performed at 427 and 704 C. Mean fatigue lives were lower at 427 C than for 704 C. Specimen failures often initiated at relatively large grains, which failed on crystallographic facets. Grain size distributions were characterized in the specimens, and related to the grains initiating failures as well as location within the transition zone. Fatigue life decreased with increasing maximum grain size. Correspondingly, mean fatigue resistance of the transition zone was slightly higher than that of the rim, but lower than that of the bore. The scatter in limited tests of replicates was comparable for all transition zone locations examined.

Gabb, T. P.↗

NASA NTRS2012

Mineralogical Studies of a Highly O-17-Depleted and an O-17-Rich Presolar Grain from the Acfer 094 Meteorite

Silicate grains are the most abundant condensate around O-rich evolved stars, including red giants, supernovae (SNe) and binary systems. These grains have been identified in abundance in primitive meteorites and interplanetary dust particles [1,2]. Astronomical observations of the silicate spectroscopic features around circumstellar disks indicate that most silicates are amorphous olivine-like grains, though some sources show a large crystalline portion [3]. Fewer astronomical observations of SN and nova silicates exist, but amorphous Mg-rich grains predominate [4,5]. The laboratory analysis of presolar silicates by transmission electron microscopy (TEM) offers more details on the structure and chemistry of individual grains. These studies provide information on the physical and chemical conditions of the parent stellar atmosphere during grain condensation. Moreover, be-cause silicates are susceptible to secondary alteration, processing events succeeding condensation can be traced. Thus far, similar microstructures have been observed for silicates that condensed in SN outflows and in the envelopes of asymptotic giant branch (AGB) stars, but not as many of the comparatively rare SN grains have been analyzed. Here we examine the mineralogies of two presolar silicate grains having different origins.

Nguyen, A. N.↗

DOE OSTI2025

Optimizing Grain Boundary Structures with LAMMPS Using Evolutionary Algorithms

Grain boundary structure optimization is an important part of materials modeling. Current methods for grain boundary structure optimization involve inefficient, time-consuming processes that do not fully explore the interface parameter space. Evolutionary algorithms have recently been demonstrated to be effective at determining both stable and metastable grain boundary interface structures. In this work, we demonstrate the use of GBOpt, a grain boundary structure optimization software designed to use the Large-scale Atomic/Molecular Massively Parallel Simulation (LAMMPS) software to efficiently determine grain boundary structures. We demonstrate that a only a few manipulations, namely atom insertion, atom removal, and relative grain displacement, are sufficient to explore much of the grain boundary structure parameter space. The efficacy of this approach is demonstrated on an FCC Ni system, and a BCC Fe system. The computational cost is compared against the gamma-surface sampling approach to demonstrate performance improvement.

Evolutionary algorithms↗

DOE OSTI2026

Stoichiometric effects on grain growth in zirconium carbide coatings for high-temperature nuclear fuel

Interest in coated particle fuel for space nuclear propulsion (SNP) has expanded in recent years due to successful demonstrations of the resiliency of the coatings to extreme environments. For SNP applications, the coating layer for the particle design needs to be able to withstand exposure to high temperature hydrogen during operating conditions. ZrC has been proposed as a protective layer, however, it is important to understand the high temperature behavior to ensure adequate protection to this fuel. In this study, surrogate ZrC coated particles were heat treated at 1900 °C up to 300 min, to examine how the microstructure evolves when exposed to high temperature. Scanning electron microscopy and electron backscatter diffraction (EBSD) were conducted to determine grain size and grain boundary character and orientation to determine the degree of change in the ZrC layer post heat treatment. Raman spectroscopy provided insight to understand how the as-fabricated stoichiometry of each sample contributed to the differences in grain growth behavior. Despite the as-fabricated samples showing a similar initial grain size and grain boundary character, the samples with a higher amount of excess carbon exhibited smaller grain areas and slower growth rates when exposed to 1900 °C. In conclusion, this investigation details the as-fabricated microstructure of the ZrC layer, specifically grain size, evolved under high temperature as this can impact the performance of the fuel under operating conditions.

EBSD↗

DOE OSTI2026

Abnormal grain growth driven by high-temperature proton irradiation in nanocrystalline Ni

In this research we examine a nanocrystalline Ni thin film exposed to high-temperature proton irradiation and compare it with as-deposited and annealed-only counterparts. Despite lacking thermal spikes typical of heavy ions, 400 °C proton irradiation drives pronounced grain growth in select grains, whereas annealing alone yields only modest coarsening. Grain-boundary statistics show fewer low-angle boundaries (10–20°) and more high-angle boundaries (55–60°), consistent with irradiation-enhanced mobility of high-misorientation boundaries. The irradiated films retain a random texture, with no evidence of texture development or sharpening. Mechanisms, such as radiation-enhanced grain boundary diffusion, beam-induced heating, and ion channeling-mediated selective grain growth, are unlikely to be the predominant drivers to explain the resultant microstructure. Instead, we suggest irradiation-induced modifications of grain-boundary structure, including possible complexion transitions, as one plausible explanation for this selective grain growth and retention of random texture. However, additional temperature–dose studies are required to confirm the mechanism.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Speciation and diffusive dynamics in hydrated grain boundaries of complex oxide Gd2Ti2O7

Abstract Grain boundaries in polycrystalline materials significantly affect their properties, such as ionic transport, corrosion, and chemical durability. The pyrochlore compound (Gd 2 Ti 2 O 7 ) is employed as a model for complex oxides and is known for its diverse applications, including nuclear waste immobilization. Density functional theory-based first-principles molecular dynamics simulations were performed at different temperatures on the hydrated grain boundary system. The results show extensive transformations within the grain boundaries among hydrous water species (OH − , H 2 O, and H 3 O + ). The temperature dependence of self-diffusion coefficients follows Arrhenius behavior, with an activation energy of 35.9 kJ/mol for hydrogen and 46.3 kJ/mol for oxygen. The lifetime of OH − is about three to four times longer than that of H 2 O at temperatures from 800 to 2100 K, suggesting the greater stability of OH − over H 2 O, a unique characteristic of the grain boundaries. The estimated lifetime of the hydrous species decreases as the temperature increases, with an activation energy of 9.9 kJ/mol for OH − and 13.4 kJ/mol for H 2 O. While Gd 3 + is more mobile than Ti 4+ , both the Gd 3 + and Ti 4+ cations are orders of magnitude less mobile than the water species. The results suggest that water species are much more mobile within grain boundaries than in the bulk crystal and have the potential to penetrate deep into polycrystalline materials through grain boundaries, leading to grain boundary degradation and dissolution. The different mobilities of cations in complex oxides can lead to leaching of certain cations and incongruent dissolution during the chemical weathering of Earth and industrial materials.

B. Ghosh, Dipta↗

DOE OSTI2026

Retention and surface morphology evaluation of fine-grain dispersion-strengthened tungsten for plasma-facing component applications

This study exposed novel fine-grain dispersion-strengthened tungsten (W) to high fluence, low energy deuterium (D) and helium (He) plasmas to evaluate how material microstructure and composition affect hydrogen retention and surface morphology. Tested materials included fine-grain dispersion-strengthened tungsten (DSW) with 3 wt% zirconium carbide (ZrC) dispersoids, fine-grain dense W without any dispersoids (FGW), and coarse-grained polycrystalline ‘ITER-grade’ W. Samples were exposed to D 2 + and He + plasmas at fusion-relevant fluences (∼10 25 m -2 ) and ion energies (75 eV) over a range of temperatures (200 °C, 300 °C, 450 °C for D, 850 °C for He). Helium ion microscopy was performed on the exposed samples to evaluate surface morphology changes and material integrity. After D plasma exposure, the ZrC dispersoids showed near-surface degradation at exposure temperatures above 300 °C, but no detrimental morphology changes were observed for the adjacent W grains. After He plasma-exposure, nano-structured fuzz formation was observed in the tungsten matrix of all samples. The ZrC dispersoids maintained their integrity despite the surrounding fuzz growth, with clear delineation between the W fuzz and dispersoid regions. Thermal desorption spectroscopy showed that ZrC DSW consistently retained more D than the FGW by about a factor of 2 across all temperatures. At 200 °C and 300 °C, the ITER-W displayed lower D retention than both the DSW and FGW, however at 450 °C ITER-W showed the highest retention, about 50% more than DSW. He retention was comparable across all samples, with the highest retention observed in the fine-grain W, only 26% higher than in ITER-W. These insights on retention behavior will inform further optimization of these novel fine-grained tungsten materials with and without dispersoid additives.

Dispersion-strengthened tungsten↗

DOE OSTI2025

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↗

DOE OSTI2024

Mapping domain structures near a grain boundary in a lead zirconate titanate ferroelectric film using X-ray nanodiffraction

The effect of an electric field on local domain structure near a 24° tilt grain boundary in a 200 nm-thick Pb(Zr 0.2 Ti 0.8 )O 3 bi-crystal ferroelectric film was probed using synchrotron nanodiffraction. The bi-crystal film was grown epitaxially on SrRuO 3 -coated (001) SrTiO 3 24° tilt bi-crystal substrates. From the nanodiffraction data, real-space maps of the ferroelectric domain structure around the grain boundary prior to and during application of a 200 kV cm −1 electric field were reconstructed. In the vicinity of the tilt grain boundary, the distributions of densities of c -type tetragonal domains with the c axis aligned with the film normal were calculated on the basis of diffracted intensity ratios of c - and a -type domains and reference powder diffraction data. Diffracted intensity was averaged along the grain boundary, and it was shown that the density of c -type tetragonal domains dropped to ∼50% of that of the bulk of the film over a range ±150 nm from the grain boundary. This work complements previous results acquired by band excitation piezoresponse force microscopy, suggesting that reduced nonlinear piezoelectric response around grain boundaries may be related to the change in domain structure, as well as to the possibility of increased pinning of domain wall motion. The implications of the results and analysis in terms of understanding the role of grain boundaries in affecting the nonlinear piezoelectric and dielectric responses of ferroelectric materials are discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Orientation microscopy–assisted grain boundary analysis for protonic ceramic cell electrolytes

Abstract Grain boundaries in protonic ceramic cell (PCC) electrolytes hinder proton transport, reducing interfacial conductivity. In multicomponent PCC electrolytes, the inclusion of sintering aids further accentuates the complexity of grain boundaries. In this study, we synthesize nanocrystalline BaCe 0.4 Zr 0.4 Y 0.1 Yb 0.1 O 3− δ thin films via pulsed laser deposition and analyze their grain boundary character distributions using orientation data collected by precession electron diffraction technique. The results reveal an anisotropic distribution of grain boundary characters, with notably high populations of 180°‐tilt and twist grain boundaries. These findings provide critical insights into identifying the predominant grain boundaries in this PCC electrolyte material, assessing the vast five‐dimensional grain boundary space.

Patel, Sooraj [School of Aerospace and Mechanical ↗

NASA NTRS1975

Estimated grain saltation in a Martian atmosphere

The aeolian mechanics of saltating grains on Mars is studied using both an experimental investigation in an atmospheric wind tunnel and numerical solutions to the equations of motion of a single grain under Martian surface conditions. Numerical solutions for terrestrial conditions are empirically correlated with experimental data for Mars, and the modified equations are solved to estimate Martian grain motion. The calculations demonstrate the importance of a lifting force in initiating grain motion on both planets. It is found that Martian grain-trajectory length scales are longer than those on earth and fall with a higher terminal grain velocity. The wind-tunnel experiments show that saltating grains have an enhanced erosive capability in crater wakes. It is suggested that this enhanced capability may well explain the streaks associated with craters in certain regions on the Martian surface.

White, B. R.↗

NASA NTRS1976

Estimated grain saltation in a Martian atmosphere

Mariner 9 spacecraft images showing evidence of variable surface features and surface erosion resulting from atmospheric wind on Mars have caused a renewed interest in the eolian mechanics of saltating grains. To study this phenomenon, both experimental investigation in an atmospheric wind tunnel and numerical solutions of the equations of motion of a single grain under Martian surface conditions were conducted. The numerical solutions for earth were used and empirically adjusted to correlate with existing experimental data for Mars. These modified equations were then solved to estimate grain motion for Mars. These calculations show the importance of a lifting force on the grain to initiate motion in both earth and Mars calculations. Major findings include a comparison of earth and Mars grain trajectories that show Mars length scales to be longer and to fall with a higher terminal grain velocity. The grains in the Mars calculation also made a smaller collision angle with the surface on rebound.

White, B. R.↗

NASA NTRS1977

Comments on 'Extinct radioactivities: Trapped residuals of presolar grains'

It has recently been suggested that extinct I-129 and Pu-244 were trapped in primitive-solar-nebula ('presolar') grains and decayed into radiogenic Xe-129 and fission Xe before the grains were incorporated into meteorite bodies. This idea is reconsidered in light of the thermal and metamorphic history of meteorites. The criteria that parent and daughter species should never separate and that minerals or grains containing the anomalous xenon should not be subjected to temperatures exceeding 500 C are applied to iron meteorites, achondrites, and chondrites to determine whether presolar grains could be the carriers of rare-gas anomalies to meteorites. The results strongly indicate that the xenon anomaly could not have originated in presolar grains. Other difficulties with the presolar-grain model are discussed, including insufficiently small grain sizes, large variations in Xe-129/I-127 ratios in various meteorites, and apparently unrealistic meteorite formation times and locations.

Trivedi, B. M. P.↗