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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Doping Metallic Grain Boundaries to Control Atomic Structure and Damage Tolerance

Grain boundaries often act as sites for crack and void nucleation during plastic deformation of metallic materials. While it is known that grain boundary character and structure can greatly influence this damage nucleation process, the current level of control over such details is limited. The objective of this project was to obtain a fundamental understanding of how metallic grain boundary structure can be controlled through intelligent doping, with the idea of inducing planned amorphous grain boundary phases or complexions. The effect of amorphous complexion structure on dislocation accommodation mechanisms was studied, to improve the field’s understanding of damage nucleation at a promising type of interface. Different microstructural descriptors were studied, as grain boundaries can have large variations and complexity of local structure, and influence the mechanical damage resistance of these features was tested. Nanocrystalline systems that contain amorphous grain boundary complexions were prioritized, as these have more extreme variations in interfacial structure and damage tolerance, with an emphasis on isolating the importance of complexion population (type, thickness, etc.), network topology, local structure, and local chemistry. This research used a combination of computational, experimental, and characterization techniques to isolate and understand the importance of nanoscale grain boundary structure and interfacial chemistry. Amorphous grain boundary complexions were found to clearly increase a material’s resistance to mechanical damage, with the local distribution of structural short-range order within the complexions found to be an important descriptor for damage and the proposed focus of future work in this area.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Collisions between grains in a turbulent gas

Turbulent gas motions will induce random velocities of small dust grains that are imbedded in the gas. Within large eddies the friction forces from the gas lead to strongly correlated velocities for neighboring grains, whereas small eddies cause uncorrelated grain motions. The nonlinear response of a grain to eddy motion is calculated. This leads to a turbulent pressure within the dust component as well as to collisions between pairs of grains. The results are evaluated numerically for a Kolmogoroff spectrum and turbulent collision rates are calculated for molecular clouds and protostellar environments. Whereas grain-grain collisions should not modify the initial size distribution in molecular clouds to a significant extent, they will lead to an entirely different grain population in protostars.

Voelk, H. J.↗
NASA NTRS1986

Grain alignment by ferromagnetic impurities

The observed wavelength dependence of linear polarization, and its variation from region to region can be explained by the following assumptions. Interstellar grains resemble interplanetary grains, in that they are composed of collections of small particles coagulated together into elongated masses. A fraction of the small particles are ferromagnetic. Presumably these are either metallic Fe or magnetite, Fe3O4. If and only if a large grain contains one or more magnetic particles is the grain aligned in the galactic magnetic field. The magnetic particles stick only to silicate grains because of chemical similarities, or (equivalently) any pure carbon grains in the diffuse interstellar medium (ISM) are too spherical to produce polarization. Grains in dense regions, such as the outer parts of molecular clouds, are larger than those in the diffuse ISM because of coagulation of the grains rather than accretion of icy mantles. These regions are known to have larger than normal values of lambda (max), the wavelength of the maximum of linear polarization. The above assumptions are sufficient to allow the calculation of the wavelength dependence of the polarization.

Mathis, J. S.↗
NASA NTRS1989

Size distribution of dust grains: A problem of self-similarity

Distribution functions describing the results of natural processes frequently show the shape of power laws, e.g., mass functions of stars and molecular clouds, velocity spectrum of turbulence, size distributions of asteroids, micrometeorites and also interstellar dust grains. It is an open question whether this behavior is a result simply coming about by the chosen mathematical representation of the observational data or reflects a deep-seated principle of nature. The authors suppose the latter being the case. Using a dust model consisting of silicate and graphite grains Mathis et al. (1977) showed that the interstellar extinction curve can be represented by taking a grain radii distribution of power law type n(a) varies as a(exp -p) with 3.3 less than or equal to p less than or equal to 3.6 (example 1) as a basis. A different approach to understanding power laws like that in example 1 becomes possible by the theory of self-similar processes (scale invariance). The beta model of turbulence (Frisch et al., 1978) leads in an elementary way to the concept of the self-similarity dimension D, a special case of Mandelbrot's (1977) fractal dimension. In the frame of this beta model, it is supposed that on each stage of a cascade the system decays to N clumps and that only the portion beta N remains active further on. An important feature of this model is that the active eddies become less and less space-filling. In the following, the authors assume that grain-grain collisions are such a scale-invarient process and that the remaining grains are the inactive (frozen) clumps of the cascade. In this way, a size distribution n(a) da varies as a(exp -(D+1))da (example 2) results. It seems to be highly probable that the power law character of the size distribution of interstellar dust grains is the result of a self-similarity process. We can, however, not exclude that the process leading to the interstellar grain size distribution is not fragmentation at all. It could be, e.g., diffusion-limited growth discussed by Sander (1986), who applied the theory of fractal geometry to the classification of non-equilibrium growth processes. He received D=2.4 for diffusion-limited aggregation in 3d-space.

Henning, TH.↗
NASA NTRS1992

A unique, (almost) unaltered spinel-rich fine-grained inclusion in Kainsaz

A unique, spinel-rich, extremely porous fine-grained inclusion in the Kainsaz (CO3) meteorite is reported. This inclusion is the least altered fine-grained inclusion yet discovered, having escaped almost entirely the secondary alterations experienced by Allende fine-grained inclusions. The inclusion is comprised of loosely packed 5-30 microns spinel grains mantled by thin layers of melilite, anorthite, and diopsidic pyroxene. The inclusion, which has over 30 vol pct void space, is one of the most spinel-rich, most porous fine-grained inclusions seen to date. The mineralogy of the inclusion matches that which has been predicted for a precursor of the altered mineral assemblages of Allende fine-grained inclusions, though a lack of interstitial material in the Kainsaz inclusion reduces the likelihood of a direct genetic relationship between the two (Allende fine-grained inclusions contain abundant interstitial material). Its mineralogical composition confirms that the precursors of other, more altered, fine-grained inclusions were assemblages of refractory minerals exclusively.

Holmberg, B. B.↗
NASA NTRS1994

Estimation of grain sizes and mixing ratios of fine powder mixtures of common geologic minerals

Two different approaches for modeling reflectance spectra of intimate mixtures, Hapke's model and the isograin model, are used to estimate grain sizes and mixing ratios of powder mixtures of three geologic minerals: olivine, orthopyroxene, and plagioclase. In Hapke's model, scattering and extinction effiencies are mixed separately, and both models employ semiempirical refractive index spectra for component minerals. Mixing ratios of mixtures of grain size 45-75 micrometers are well estimated by both models assuming a common grain size of 60 micrometers and optimizing the constants for the single-particle scattering. For each model, effective grain size ratios for mineral constituents in mixtures of grain size less than 25 micrometers, are derived successfully that allows mineral abundances to be accurately predicted within approximately 4 wt percent. On the other hand, neither model can accurately predict mineral reflectance spectra for its smaller grain sizes less than 25 and 25-45 micrometers using an absorption coefficient spectrum derived from a larger grain size (45-75 micrometers). The errors in both models are significantly reduced if surface roughness effects of the smaller grain-size fractions are modeled.

Hiroi, Takahiro↗
NASA NTRS1994

The photoelectric heating mechanism for very small graphitic grains and polycyclic aromatic hydrocarbons

We have theoretically modeled the gas heating associated with the photoelectric ejection of electrons from a size distribution of interstellar carbon grains which extends into the molecular domain. We have considered a wide range of physical conditions for the interstellar gas (1 less than G(sub 0) less than 10(exp 5), with G(sub 0) being the intensity of the incident far-UV field in units of the Habing interstellar radiation field; 2.5 x 10( exp -3) less than n(sub e) less than 75/cu cm, with n(sub e) being the electron density; 10 less than T less than 10,000 K, with T being the gas temperature). The results show that about half of the heating is due to grains less than 1500 C atoms (less than 15 A). The other half originates in somewhat larger grains (1500-4.5 x 10(exp 5) C atoms; 15 less than 100 A). While grains larger than this do absorb about half of the available far-UV photons, they do not contribute appreciably to the gas heating. This strong dependence of gas heating on size results from the decrease in yield and from the increased grain charge (hence larger Coulomb losses) with increasing grain size. We have determined the net photoelectric heating rate and evaluated a simple analytical expression for the heating efficiency, dependent only on G(sub 0), T, and n(sub e). This expression is accurate to 3% over the whole parameter range and is valid up to gas temperatures of 10(exp 4) K, at which point the dominant gas-dust heat exchange mechanism becomes the recombination of electrons with grains rather than photoelectric ejection. The calculated heating efficiency for neutral grains is in good agreement with that derived from observations of the diffuse interstellar clouds. Our results also agree well with the Far Infrared Absolute Spectrometer (FIRAS) observations on the Cosmic Background Explorer Satellite. Finally, our photoelectric heating efficiency is compared to previous studies.

Bakes, E. L. O.↗
NASA NTRS1995

Gas-phase chemistry in dense interstellar clouds including grain surface molecular depletion and desorption

We present time-dependent models of the chemical evolution of molecular clouds which include depletion of atoms and molecules onto grain surfaces and desorption, as well as gas-phase interactions. We have included three mechanisms to remove species from the grain mantles: thermal evaporation, cosmic-ray-induced heating, and photodesorption. A wide range of parameter space has been explored to examine the abundance of species present both on the grain mantles and in the gas phase as a function of both position in the cloud (visual extinction) and of evolutionary state (time). The dominant mechanism that removes molecules from the grain mantles is cosmic-ray desorption. At times greater than the depletion timescale, the abundances of some simple species agree with abundances observed in the cold dark cloud TMC-1. Even though cosmic-ray desorption preserves the gas-phase chemistry at late times, molecules do show significant depletions from the gas phase. Examination of the dependence of depletion as a function of density shows that when the density increases from 10(exp 3)/cc to 10(exp 5)/cc several species including HCO(+), HCN, and CN show gas-phase abundance reductions of over an order of magnitude. The CO: H2O ratio in the grain mantles for our standard model is on the order of 10:1, in reasonable agreement with observations of nonpolar CO ice features in rho Ophiuchus and Serpens. We have also examined the interdependence of CO depletion with the space density of molecular hydrogen and binding energy to the grain surface. We find that the observed depletion of CO in Taurus in inconsistent with CO bonding in an H2O rich mantle, in agreement with observations. We suggest that if interstellar grains consist of an outer layer of CO ice, then the binding energies for many species to the grain mantle may be lower than commonly used, and a significant portion of molecular material may be maintained in the gas phase.

Bergin, E. A.↗
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 OSTI2023

Computational modeling of grain boundary segregation: A review

Nearly all metals, alloys, ceramics, and their associated composites are polycrystalline in nature, with grain boundaries that separate well-defined crystalline regions that influence materials properties. In all but the most pure elemental systems, intentional solutes or impurities are present and can segregate to, or less commonly away from, the grain boundaries, in turn influencing boundary behavior, their stability, and associated materials properties. In some cases, grain-boundary segregation can also trigger “phase-like” structural transitions that dramatically alter the essential nature of the boundary. With the development of advanced electron microscopy techniques, researchers can directly observe grain-boundary structures and segregation with atomic precision. Despite such spatial resolution, the underlying mechanisms governing grain-boundary segregation remain difficult to characterize. As a result, computational modeling techniques such as density functional theory, molecular dynamics, mesoscale phase-field, continuum defect theory, and others are important complementary tools to experimental observations for studying grain-boundary segregation behavior. In conclusion, these computational methods offer the ability to explore the underlying formation mechanisms of grain-boundary segregation, elucidate complex segregation behavior, and provide insights into solutions to effectively controlling microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Artificial intelligence models, photos, and data associated with the manuscript “Quantifying Streambed Grain Size, Uncertainty, and Hydrobiogeochemical Parameters Using Machine Learning Model YOLO” (v2)

This data package is associated with the manuscript “Quantifying Streambed Grain Size, Uncertainty, and Hydrobiogeochemical Parameters Using Machine Learning Model YOLO” published in Water Resources Research (Chen et al., 2024). This data package includes the training, validation, testing, and prediction data used by the artificial intelligence (AI) model for automated grain size and hydro-biogeochemistry quantification using streambed photos. The grain size data are extracted for each photo using You Look Only Once (YOLO), a pre-trained object detection model. This data package was originally published in October 2023. It was updated August 2025 (v2; new and modified files). File and folder names were not revised to indicate changes. See the change history section in the readme for more details. Please see flmd.csv for a list of all files contained in this data package and descriptions for each. Please see dd.csv for a data dictionary that defines the column headers of .csv files in the data package. This dataset is comprised of one data folder containing (1) file-level metadata; (2) data dictionary; (3) readme; and (4) six subfolders. Subfolders 1 to 4 include the training, validation, testing, and prediction data. Subfolder 5_Summary includes the summary results of different combinations of training, validation, testing, and prediction data. Subfolder 6_SupplementalData includes additional data downloaded from public sources (Kaufman et al., 2023a; Kaufman et al., 2023b; Garefalakis et al., 2023; Mair et al., 2024; https://github.com/river-corridors-sfa/Geospatial_variables). In total, the data package includes 110 folders and 44,283 files. These files include 9,047 .jpg photos, 1 .png photo, 3 .tif photos; 26,639 photo labels and individual grain sizes and probability from AI (.txt); 8,447 grain size distribution data (.dat); and 126 CSV files for results summary, and 14 required metadata files (.xlsx). The summary CSV files contain 68 columns and approximately 2,200 rows that represent photo names, site locations, recording time, GPS coordinates, grains sizes (D10, D50, D60, and D84), number of grains, and additional hydro-biogeochemical data such as water depth, flow velocity, Manning’s coefficient, friction factor, hydraulic conductivity, permeability, streambed interstitial velocity magnitude, mass transfer rate, and nitrate uptake velocity. The photos were obtained from 75 sites in the Yakima River Basin and the Columbia River shorelines, and other associated data from samples and sensors obtained when the photos were taken are publicly available (Fulton et al. 2022; Grieger et al. 2023). All files are .csv, .txt, .dat, .jpg, or .pdf. We acknowledge the Yakama Nation as owners and caretakers of the lands where we collected some of these data. We thank the Confederated Tribes and Bands of the Yakama Nation Tribal Council and Yakama Nation Fisheries for working with us to facilitate sample collection and optimization of data usage according to their values and worldview.

54 ENVIRONMENTAL SCIENCES↗
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↗