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NASA NTRS2026

Modeling Study of Hatch Spacing’s Effect on Grain Morphology in Repairing Damaged Metal Parts with Welding and Hatch Spacing’s Potential Use in Lunar Exploration

The welding process is a potential way of repairing a damaged metal component, especially cavity damage caused by a harsh environment like the lunar environment, which is characterized by large temperature differences and reduced gravity. The adjustment of welding parameter (e.g., hatch spacing) can improve production efficiency in the repair process. Seen from the microstructural level, hatch spacing sensitivity affects the metallic grain evolution and morphology in the welding process, which can further influence a repaired part’s mechanical properties; however, the study of hatch spacing’s effect on microstructure is challenging. Traditional experimental procedures are costly and time-consuming, and any change in hatch spacing value needs roll-back of experimental procedure. A modeling study can address the above challenges in experimental observation. In this research, a modeling approach based on the Kinetic Monte Carlo (KMC) Potts theory was used to simulate grain evolution and morphology with three hatch spacings. Through quantifying and analyzing the predicted grain morphologies, the effect of hatch spacing on microstructure in a welding-fabricated part was investigated. The predicted grain morphologies were validated with an EBSD image of welding microstructure, which has been published before. The primary grain morphologies were columnar grains with a small amount of fine equiaxed grains formed in the scanning path centerline. When increasing the hatch spacing, the columnar grains become larger and more lengthy, while the effect of hatch spacing on the equiaxed grains is not obvious.

Welding for repairing↗

DOE OSTI2025

4D Observations of the initiation of abnormal grain growth in commercially pure Ni

Abnormal grain growth (AGG), where a small fraction of grains grow faster than others, is critical to predict because it can significantly impact material properties. However, the mechanism behind AGG remains unclear. In this study, laboratory-based x-ray diffraction contrast tomography (LabDCT) is employed to non-destructively track the 3D microstructural evolution of high-purity nickel during the onset of AGG at 800 °C. The initial microstructure state is used to test hypothesized microstructure predictors of the initiation of AGG. The change in grain size was not related to the initial grain size or normalized integral mean curvature. Additionally, the grain boundary energy distributions of abnormal grains were indistinguishable from those of control groups exhibiting normal grain growth. However, the grains that later became abnormal exhibit large areas of asymmetric tilt boundaries that were previously found to be fast. This 3D microstructure dataset is useful to investigate new hypotheses for the initiation of AGG.

36 MATERIALS SCIENCE↗

DOE OSTI2024

In situ measurement of three-dimensional intergranular stress localizations and grain yielding under elastoplastic axial-torsional loading

The three-dimensional grain-averaged response of solid bar samples under non-proportional (NP) elastoplastic axial-torsional loading was investigated using in situ high energy diffraction microscopy (HEDM) and companion crystal plasticity finite element (CPFE) modeling. Important stress metrics including applied shear (σ θZ ) and axial (σ ZZ ) stress tensor components, stress and stress deviator tensor invariants (I 1 , J 2 , and J 3 ), von Mises equivalent stress (σ$^{grain}_{VM}$), maximum resolved shear stress (mRSS), stress triaxiality (η), and lode angle parameter ($\barθ$) values were tracked for ~300 grains under two different loading conditions: (1) Torsion-dominated loading (low NP) and (2) Tension-torsion loading (high NP) in equiatomic NiCoCr, a representative multicomponent face-centered cubic (FCC) superalloy. Overall, significant stress localizations existed within both samples as evidenced by the radial dependence of grain-resolved σ θZ , σ$^{grain}_{VM}$, and J 2 ; by comparison, I 1 , J 3 , η, and $\barθ$ metrics did not show discernible trends within the volume. These stress localizations reveal a complex interplay between axial and shear stress components (e.g., stress coupling) resulting in grain yielding near the sample surface largely driven by shear stress, whereas internal grain yielding was largely accommodated by axial stress. Grain-resolved stress localization trends were described well by the CPFE model, although some discrepancies in magnitude occurred, particularly for volumetric stress metrics (I 1 and η) due to initial type II residual stress distributions. The superposition of initial residual stress states onto CPFE grain-resolved data significantly improved model accuracy for η. This suggests that residual stresses more strongly influence the simulation of volumetric rather than deviatoric (yield) stress metrics.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Elimination of detrimental grain boundary segregation in garnets

Garnet Li 7 La 3 Zr 2 O 12 electrolyte is considered a key enabler of solid-state batteries with Li metal electrodes, but the grain boundaries impair its performance. To date, the understanding of grain boundary structures and its impact on performance remains elusive. Here, we show that element segregation at Li 7 La 3 Zr 2 O 12 grain boundaries critically governs Li transport and nucleation. During conventional sintering, Al, Ta, and La segregate at grain boundaries, locally depleting Li and creating space-charge layers that lower total ionic conductivity. Simultaneously, this segregation leads to higher electronic conductivity along grain boundaries, which promotes Li nucleation at grain boundary edges with increased risk of dendrite formation. The underlying mechanism of segregation is governed by both thermodynamic driving forces and diffusion kinetics. Building on this understanding, we develop a strategy to achieve segregation-free grain boundaries through a rapid sintering protocol that utilizes the onset of solid-state softening. This approach yields transparent, polycrystalline Li 7 La 3 Zr 2 O 12 with negligible grain boundary impedance and enhanced dendrite tolerance. By elucidating the structural origins and electrochemical consequences of grain boundary segregation, this work provides a guidance for the rational optimization of solid electrolytes.

Energy - Storage↗

DOE OSTI2024

Interacting dust grains in complex plasmas: Ion wake formation and the electric potential

Dust grains have been used as minimally invasive probes to determine plasma parameters including the plasma density, temperature, and electric field in a plasma discharge. However, the dust grains in a plasma generate local potential disturbances due to the collection of charge and the subsequent electrostatic interactions between the dust and charged plasma particles. Dust grains in close proximity to one another exhibit interesting non-reciprocal interactions and self-organize into structures such as one-dimensional filamentary chains, two-dimensional “zigzags,” and three-dimensional helices, among others. The formation of these structures suggests that although the dust grains may be less invasive than traditional plasma probes, the disturbance to the local plasma environment introduced by dust grains is non-trivial. Commonly used analytic forms of the electric potential describing complex plasmas have failed to resolve the near-dust region, and as a result are insufficient to provide insight about the formation of complex dust structures. Here, we use an N-body simulation to compute the electric potential from ion densities near various dust grain configurations. We provide an alternative description to the standard analytic model for the electric potential of dust and ion wakes based on a Gaussian shaped cloud of ions. The electric potential obtained from simulations is used to identify minimum energy configurations for two and three dust grains. It is further demonstrated that the minimum potential region identified for N dust grains and their associated ion wakes does not predict the minimum-energy configuration of N + 1 dust grains.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Effects of Grain Size and Interstitial Content on Recrystallization in Nb after Cold Rolling

A fully recrystallized microstructure with a fine grain size can improve the performance of superconducting radio-frequency (SRF) cavities produced from high-purity Nb (ASTM B393–18 Type 5 Nb) while providing mechanical strength. Recrystallization depends on impurity content, initial microstructure, deformation state, and annealing conditions. To better understand how fine-grained, fully recrystallized microstructures may be produced, the recrystallization behaviors of Type 5 and Type 2 Nb materials were studied. Type 5 Nb specimens were produced with both fine and coarse initial grain sizes. All were cold rolled and then annealed under vacuum for one hour to determine the rolling reductions and temperatures required for recrystallization. The recrystallized fraction exceeded 95% in fine-grained Type 5 Nb rolled to a 30% or greater thickness reduction and then annealed at 800 °C or higher. The coarse grained Type 5 Nb required greater rolling reductions to produce any recrystallized grains at 800 °C. The higher interstitial content of the Type 2 Nb required a temperature of 1000 °C or higher to reach a recrystallized fraction greater than 95% in specimens rolled to a 60% reduction. Recrystallization is more easily achieved during annealing at a given temperature for a set time by increasing rolling reduction, decreasing interstitial content, and decreasing initial grain size prior to cold rolling. In conclusion, to avoid grain growth following recrystallization, which increases grain size, the minimum time and temperature necessary for complete recrystallization should be applied.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1986

Shock processing of interstellar grains

Shock processing plays an important role in the life of a typical interstellar grain. Shocks of 100 km/s-l or greater can destroy about 50% of the grain material under appropriate preshock conditions of density and magnetic field. The destruction occurs by grain-grain collisions and nonthermal sputtering for steady state radiative shocks and by thermal sputtering for fast adiabatic shocks. The evaluation of the lifetime of grains against shock destruction depends on models of the interstellar medium (ISM) structure and on supernova remnants (SNR) evolution. Results from various authors give lifetimes between 10 to the 8th and 10 to the 9th power years, compared to typical injection times for new grains of a few times 10 to the 9th power years. These numbers require that a major portion of the interstellar silicon bearing grain material must be formed by grain growth in the ISM. At the same time, the presence of isotopic anomalies in some meteorites implies that at least some grains must survive from their formation in SNRs or red giant winds through incorporation into the solar system.

Seab, C. G.↗

NASA NTRS1986

Why do interstellar grains exist?

There exists a discrepancy between calculated destruction rates of grains in the interstellar medium and postulated sources of new grains. This problem was examined by modelling the global life cycle of grains in the galaxy. The model includes: grain destruction due to supernovae shock waves; grain injection from cool stars, planetary nebulae, star formation, novae, and supernovae; grain growth by accretion in dark clouds; and a mixing scheme between phases of the interstellar medium. Grain growth in molecular clouds is considered as a mechanism or increasing the formation rate. To decrease the shock destruction rate, several new physical processes, such as partial vaporization effects in grain-grain collisions, breakdown of the small Larmor radius approximation for betatron acceleration, and relaxation of the steady-state shock assumption are included.

Seab, C. G.↗

NASA NTRS1992

Energetics and structural properties of twist grain boundaries in Cu

Structural and energetics properties of atoms near a grain boundary are of great importance from theoretical and experimental standpoints. From various experimental work it is concluded that diffusion at low temperatures at polycrystalline materials take place near grain boundary. Experimental and theoretical results also indicate changes of up to 70 percent in physical properties near a grain boundary. The Embedded Atom Method (EAM) calculations on structural properties of Au twist grain boundaries are in quite good agreement with their experimental counterparts. The EAM is believed to predict reliable values for the single vacancy formation energy as well as migration energy. However, it is not clear whether the EAM functions which are fitted to the bulk properties of a perfect crystalline solid can produce reliable results on grain boundaries. One of the objectives of this work is to construct the EAM functions for Cu and use them in conjunction with the molecular static simulation to study structures and energetics of atoms near twist grain boundaries in Cu. This provides tests of the EAM functions near a grain boundary. In particular, we determine structure, single vacancy formation energy, migration energy, single vacancy activation energy, and interlayer spacing as a function of distance from grain boundary. Our results are compared with the available experimental and theoretical results from grain boundaries and bulk.

Karimi, Majid↗

NASA NTRS1993

Gas-grain energy transfer in solar nebula shock waves: Implications for the origin of chondrules

Meteoritic chondrules provide evidence for the occurrence of rapid transient heating events in the protoplanetary nebula. Astronomical evidence suggests that gas dynamic shock waves are likely to be excited in protostellar accretion disks by processes such as protosolar mass ejections, nonaxisymmetric structures in an evolving disk, and impact on the nebula surface of infalling 'clumps' of circumstellar gas. Previous detailed calculations of gas-grain energy and momentum transfer have supported the possibility that such shock waves could have melted pre-existing chondrule-sized grains. The main requirement for grains to reach melting temperatures in shock waves with plausibly low Mach numbers is that grains existed in dust-rich zones (optical depth greater than 1) where radiative cooling of a given grain can be nearly balanced by radiation from surrounding grains. Localized dust-rich zones also provide a means of explaining the apparent small spatial scale of heating events. For example, the scale size of at least some optically thick dust-rich zones must have been relatively small (less than 10 kilometers) to be consistent with petrologic evidence for accretion of hot material onto cold chondrules. The implied number density of mm-sized grains for these zones would be greater than 30 m(exp -3). In this paper, we make several improvements of our earlier calculations to include radiation self-consistently in the shock jump conditions, and we include heating of grains due to radiation from the shocked gas. In addition, we estimate the importance of momentum feedback of dust concentrations onto the shocked gas which would tend to reduce the efficiency of gas dynamic heating of grains in the center of the dust cloud.

Hood, L. L.↗

NASA NTRS1993

Alignment of dust grains in ionized regions

The rate at which charged dust grains in a plasma are torqued by passing ions and electrons is calculated. When photo-emission of electrons is not important, attraction of ions by the grain monopole potential increases the rate at which the grains' spins are dealigned by nearly an order of magnitude. Consequently, the energy density of the magnetic field required to align grains in an H II region may be increased by about an order of magnitude. In contrast, electric dipole and quadrupole moments are unlikely to produce large dealignment rates for grains of modest length-to-width ratio. Nonetheless, for positively charged grains these higher-order moments likely prevent monopole repulsion of ions from reducing the dealignment rate far below that for neutral grains. The presence of positive grain charge therefore does not greatly facilitate grain alignment in an H II region.

Anderson, Nels↗

NASA NTRS1998

The Role of Grain Surface Reactions in the Chemistry of Star Forming Regions

The importance of reactions at the surfaces of dust grains has long been recognized to be one of the two main chemical processes that form molecules in cold, dark interstellar clouds where simple, saturated (fully-hydrogenated) molecules such as H2 water, methanol, H2CO, H2S, ammonia and CH4 are present in quantities far too high to be consistent with their extremely low gas phase formation rates. In cold dark regions of interstellar space, dust grains provide a substrate onto which gas-phase species can accrete and react. Grains provide a "third body" or a sink for the energy released in the exothermic reactions that form chemical bonds. In essence, the surfaces of dust grains open up alternative reaction pathways to form observed molecules whose abundances cannot be explained with gas-phase chemistry alone. This concept is taken one step further in this work: instead of merely acting as a substrate onto which radicals and molecules may physically adsorb, some grains may actively participate in the reaction itself, forming chemical bonds with the accreting species. Until recently, surface chemical reactions had not been thought to be important in warm circumstellar media because adspecies rapidly desorb from grains at very low temperatures; thus, the residence times of molecules and radicals on the surface of grains at all but the lowest temperatures are far too short to allow these reactions to occur. However, if the adspecies could adsorb more strongly, via a true chemical bond with surfaces of some dust grains, then grain surface reactions will play an important role in warm circumstellar regions as well. In this work, the surface-catalyzed reaction CO + 3 H2 yields CH4 + H2O is studied in the context that it may be very effective at converting the inorganic molecule CO into the simplest organic compound, methane. H2 and CO are the most abundant molecules in space, and the reaction converting them to methane, while kinetically inhibited in the gas phase under most astrophysical conditions, is catalyzed by iron, an abundant constituent of interstellar dust. At temperatures between 600 and 1000 K, which occur in the outflows from red giants and near luminous young stars, this reaction readily proceeds in the presence of an iron catalyst. Iron is one of the more abundant elements composing interstellar dust. Its abundance relative to hydrogen is almost that of silicon, and both of these heavy elements are primarily locked up in dust at all but the hottest regions of interstellar space.

Kress, M. E.↗

NASA NTRS1999

An X-Ray Study of Grain Evolution behind Non-Radiative Shock

We model the dynamics, the destruction by sputtering, and the infrared (IR) emission from collisionally heated dust grains in fast (>/= 400 km s(exp -1)) astrophysical shocks in order to develop IR diagnostics for the destruction of grains in these environments. The calculations take into account the feedback from sputtering and IR emission on the gas-phase abundances, the cooling, and the ionization and thermal structure of the shock. Sputtering changes the initial grain size distribution, creating a deficiency of small (radius <50 A) grains compared to their preshock abundances. The altered grain size distribution depends on shock velocity and the density of the interstellar medium. Dust particles with sizes below approximately equal 300 A are stochastically heated, undergo temperature fluctuations, and radiate an excess of near-infrared emission (i </= 40 (micron)meter) over that expected for grains in thermal equilibrium. This near-infrared excess is a measure of the abundance of small grains and therefore a powerful diagnostic for the amount of destruction the grains were subjected to in the shock. We present here IR spectra from collisionally heated dust for a variety of shocks, and depict the changes in the spectra as a function of postshock column density. Our studies compliment those of Vancura et at. that examined the effects of the release of the sputtered refractory elements on the ultraviolet and X-ray emission. Multiwavelength observations at X-ray, Ultraviolet (UV), and IR wavelengths are therefore essential in piecing together a comprehensive picture of the physics of grain destruction in fast astrophysical shocks.

Vancura, Olaf↗

NASA NTRS1997

Radiative heating of interstellar grains falling toward the solar nebula: 1-D diffusion calculations

As the dense molecular cloud that was the precursor of our Solar System was collapsing to form a protosun and the surrounding solar-nebula accretion disk, infalling interstellar grains were heated much more effectively by radiation from the forming protosun than by radiation from the disk's accretion shock. Accordingly, we have estimated the temperatures experienced by these infalling grains using radiative diffusion calculations whose sole energy source is radiation from the protosun. Although the calculations are 1-dimensional, they make use of 2-D, cylindrically symmetric models of the density structure of a collapsing, rotating cloud. The temperature calculations also utilize recent models for the composition and radiative properties of interstellar grains (Pollack et al. 1994. Astrophys. J. 421, 615-639), thereby allowing us to estimate which grain species might have survived, intact, to the disk accretion shock and what accretion rates and molecular-cloud rotation rates aid that survival. Not surprisingly, we find that the large uncertainties in the free parameter values allow a wide range of grain-survival results: (1) For physically plausible high accretion rates or low rotation rates (which produce small accretion disks), all of the infalling grain species, even the refractory silicates and iron, will vaporize in the protosun's radiation field before reaching the disk accretion shock. (2) For equally plausible low accretion rates or high rotation rates (which produce large accretion disks), all non-ice species, even volatile organics, will survive intact to the disk accretion shock. These grain-survival conclusions are subject to several limitations which need to be addressed by future, more sophisticated radiative-transfer models. Nevertheless, our results can serve as useful inputs to models of the processing that interstellar grains undergo at the solar nebula's accretion shock, and thus help address the broader question of interstellar inheritance in the solar nebula and present Solar System. These results may also help constrain the size of the accretion disk: for example, if we require that the calculations produce partial survival of organic grains into the solar nebula, we infer that some material entered the disk intact at distances comparable to or greater than a few AU. Intriguingly, this is comparable to the heliocentric distance that separates the C-rich outer parts of the current Solar System from the C-poor inner regions.

NASA Center ARC↗

NASA NTRS2010

MG Isotopic Measurement of FIB-Isolated Presolar Silicate Grains

The majority of presolar oxide and silicate grains are ascribed to origins in low-mass red giant and asymptotic giant branch (AGB) stars based on their O isotopic ratios. However, a minor population of these grains (< 10%) has O isotopic ratios incompatible with these sources. Two principle alternative sources are higher-than-solar metallicity (Z) stars or, more likely, supernovae (SN) [1-3]. These rare (Group 4) grains [3] are characterized by enrichments in O-18, and typically also enrichments in O-17. An even rarer subset of grains with extremely large enrichments in O-17 and smaller depletions in O-18 were suggested to come from binary star systems [2]. To establish the origins of these isotopically unusual grains, it is necessary to examine isotopic systems in addition to O. Presolar silicates offer several elements diagnostic of their stellar sources and nuclear processes, including O, Si, Mg, Fe and Ca. However, the database for minor element isotopic compositions in silicates is seriously lacking. To date only two silicate grains have been analyzed for Mg [4] or Fe [5]. One major complicating factor is their small size (average ~230 nm), which greatly limits the number of measurements that can be performed on any one grain and makes it more difficult to obtain statistically relevant data. This problem is compounded because the grains are identified among isotopically solar silicates, which contribute a diluting signal in isotopic measurements [1]. Thus, relatively small isotopic anomalies are missed due to this dilution effect. By applying focused ion beam (FIB) milling, we obtain undiluted Mg isotopic ratios of isolated rare presolar silicate grains to investigate their sources.

Messenger, Scott R.↗

NASA NTRS2010

The Search for Interstellar Sulfide Grains

The lifecycle of sulfur in the galaxy is poorly understood. Fe-sulfide grains are abundant in early solar system materials (e.g. meteorites and comets) and S is highly depleted from the gas phase in cold, dense molecular cloud environments. In stark contrast, sulfur is essentially undepleted from the gas phase in the diffuse interstellar medium, indicating that little sulfur is incorporated into solid grains in this environment. It is widely believed that sulfur is not a component of interstellar dust grains. This is a rather puzzling observation unless Fe-sulfides are not produced in significant quantities in stellar outflows, or their lifetime in the ISM is very short due to rapid destruction. Fe sulfide grains are ubiquitous in cometary samples where they are the dominant host of sulfur. The Fe-sulfides (primarily pyrrhotite; Fe(1-x)S) are common, both as discrete 0.5-10 micron-sized grains and as fine (5-10 nm) nanophase inclusions within amorphous silicate grains. Cometary dust particles contain high abundances of well-preserved presolar silicates and organic matter and we have suggested that they should contain presolar sulfides as well. This hypothesis is supported by the observation of abundant Fe-sulfides grains in dust around pre- and post-main sequence stars inferred from astronomical spectra showing a broad 23 micron IR feature due to FeS. Fe-sulfide grains also occur as inclusions in bona fide circumstellar amorphous silicate grains and as inclusions within deuterium-rich organic matter in cometary dust samples. Our irradiation experiments show that FeS is far more resistant to radiation damage than silicates. Consequently, we expect that Fe sulfide stardust should be as abundant as silicate stardust in solar system materials.

Keller, Lindsay P.↗

NASA NTRS2013

Study of the Effects of the Electric Field on Charging Measurements on Individual Micron-size Dust Grains by Secondary Electron Emissions

The dust charging by electron impact is an important dust charging process in Astrophysical, Planetary, and the Lunar environments. Low energy electrons are reflected or stick to the grains charging the dust grains negatively. At sufficiently high energies electrons penetrate the grain leading to excitation and emission of electrons referred to as secondary electron emission (SEE). Available theoretical models for the calculation of SEE yield applicable for neutral, planar or bulk surfaces are generally based on Sternglass Equation. However, viable models for charging of individual dust grains do not exist at the present time. Therefore, the SEE yields have to be obtained by some experimental methods at the present time. We have conducted experimental studies on charging of individual micron size dust grains in simulated space environments using an electrodynamic balance (EDB) facility at NASA-MSFC. The results of our extensive laboratory study of charging of individual micron-size dust grains by low energy electron impact indicate that the SEE by electron impact is a very complex process expected to be substantially different from the bulk materials. It was found that the incident electrons may lead to positive or negative charging of dust grains depending upon the grain size, surface potential, electron energy, electron flux, grain composition, and configuration. In this paper we give a more elaborate discussion about the possible effects of the AC field in the EDB on dust charging measurements by comparing the secondary electron emission time-period (tau (sub em) (s/e)) with the time-period (tau (sub ac) (ms)) of the AC field cycle in the EDB that we have briefly addressed in our previous publication.

Tankosic, D.↗

DOE OSTI2025

Decoding anomalous grain growth at room temperature during pressure-induced phase transformations

Significant grain growth is observed during the high-pressure phase transformations (PTs) at room temperature in various materials. The main focus here is grain growth from a few hundred nanometers to 10 μm within an hour during α → ω PT in Zr. No existing theory explains this phenomenon since without PT, Zr nanocrystals do not grow at room temperature even for up to 10 years. Here, in this study, a multistep mechanism for the grain growth during α → ω PT in Zr is suggested. Phase interfaces (PI) and grain boundaries (GBs) coincide and move together as a combined PI-GBs under the action of the combined thermodynamic driving force. Such a combined motion changes the diffusional grain growth mechanism to the transformational one and the martensitic mechanism of PT to a reconstructive one via an intermediate disordered phase. The primary condition is that the GB energy of the ω phase is smaller than that of the α phase, which promotes the nucleation of ω-Zr and is consistent with the absence of the reverse PT and reduction in the PT pressure with reducing grain size. Several intermediate steps for such motion are suggested and justified kinetically. Nonhydrostatic stresses due to volume reduction in the growing ω grain promote continuous growth of the existing ω grain instead of a new nucleation at other GBs. In situ synchrotron Laue diffraction experiments confirm the main predictions of the theory. The suggested mechanism provides a new insight into synergistic interaction between PTs and microstructure evolution.

anomalous grain growth during phase transformation↗