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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Spectrum of embrittling potencies and relation to properties of symmetric-tilt grain boundaries

Grain boundaries in metallic materials can exist in a wide range of stable and metastable structures. In addition, the properties of a grain boundary may be altered through solute segregation. In this work, we present a formulation that combines the spectrum of embrittling potencies associated with solute segregation with site-occupancy statistics. As a prototype problem, we illustrate the relation between segregation and embrittlement in the case of S segregation to grain boundaries in Ni. To obtain a population of site segregation energies, we perform molecular statics calculations on 378 different symmetric-tilt grain boundaries and their free surface equivalents, using an embedded-atom method interatomic potential developed specifically for studying embrittlement. Our results show that it is important to consider both the energies associated with embrittlement and the probability of occupancy to describe the general embrittling nature of a grain boundary. When analyzed in isolation, certain grain boundaries show large embrittling potencies; however, that effect is diminished when the probability of S segregation to that grain boundary is considered within a polycrystal. We propose a new quantity, the embrittling estimator, which not only categorizes grain boundaries as embrittling or strengthening, but also considers site occupancy probabilities, so that the embrittlement behavior of grain boundaries within a network of grain boundaries can be compared. Finally, we examine the relationship between embrittlement behavior and innate grain boundary properties, such as the free volume, and find statistical evidence that the complex nature of embrittlement cannot be explained by linear correlations with excess volumes or energies. Ultimately, this combined approach provides a theoretical tool to assist grain boundary engineering of metastable alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Role of grain boundary crystallography on void growth in FCC metals

The growth of an isolated spherical void at and near a grain boundary or a triple junction is studied by means of full-field crystal plasticity simulations with explicit representation of the void. To examine the fundamental aspects of void/grain boundary interactions in these cases, a three-dimensional large-strain elasto-viscoplastic fast-Fourier transform (LS-EVP-FFT) model with axisymmetric tensile periodic boundary conditions was developed. We employ this model to reveal the role of crystallography (grain orientations, grain boundary misorientation and inclination angle with respect to the largest component of the applied stress) and type of loading on void growth. It was found that grain orientation was the primary crystallographic feature governing void growth in strain-rate controlled simulations. For strains small enough to not significantly alter the local geometry, the overall growth of the void in bicrystal boundaries was not strongly affected by grain boundary inclination angle. The relative amount of void growth experienced within each grain in a bicrystal or tri-crystal was strongly dependent on the grain boundary inclination angle. We found a subset of orientations that exhibit faster void growth in bicrystal boundaries than inside the constituent single crystals. Last, we show that when placed primarily in one grain but near the grain boundary, void growth was similar to void growth when placed at the grain boundary. Furthermore, the growing void remained in the original grain and did not grow into the other grain, regardless of crystallographic character.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Grain boundary self-diffusion and point defect interactions in α -U via molecular dynamics

Though metallic U-Zr fuel has been used in nuclear reactors since the 1960s, many of its fundamental and thermodynamic properties are still unknown. The a-U phase, which has a highly anisotropic crystal structure and physical properties, is present in U-Zr fuel. The character and behavior of a-U grain boundaries will strongly impact fuel thermophysical performance under irradiation. Here, we study the interaction of point defects with grain boundaries, diffusion along grain boundaries, and the predicted diffusional creep behavior of a-U via molecular dynamics. We calculate the segregation energy of vacancies and interstitials to grain boundaries and quantify the biased sink strength of the grain boundaries, and observe that this sink strength is not strongly dependent on the grain boundary orientation. We also find that grain boundary diffusivity is strongly dependent on the grain boundary energy and grain boundary orientation. The presence of point defects within the grain boundary can induce diffusion in grain boundaries with low formation energies and can enhance diffusion in high-energy grain boundaries. We also find that diffusional creep of a-U at prototypical metallic fuel operation conditions is extremely high and could help explain observed metallic fuel swelling behaviors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2017

Grain Size-Dependent Crystal Plasticity Constitutive Model for Polycrystal Materials

A new method to introduce grain size-dependence in classical crystal plasticity constitutive model is developed by considering the resistance to dislocation motion in the grain boundary influence region as equivalent to that of a work hardening. A general framework for the size-dependent constitutive model is derived by implementing this method on a core and mantle model. The work hardening, equivalent to grain boundary effect, is realized by introducing a fictitious, pre-existing, plastic strain grain boundary influence region (mantle) following the principles of classical crystal plasticity. This fictitious plastic strain, in effect, increases the yield strength and decreases the initial hardening coefficient of the grain. With the thickness of grain boundary influence region and the distribution of introduced plastic strain remaining the same, the grain boundary effect increased as the grain size becomes smaller. A simplified model that considers the grain boundary effect on a grain average sense is also developed under this general framework. Implementation of this general framework to the specific cases of crystal plasticity constitutive models is demonstrated by considering the case of power law flow rule and hyperbolic-secant hardening rule. Finally, the grain size-dependent constitutive model is validated by comparing the predicted stress-strain behavior of polycrystal samples with different average grain sizes under uniaxial loading with the experimental results.

Grain Size↗
DOE OSTI2022

The heterogeneous nature of mechanically accelerated grain growth

Abstract While grain growth is traditionally viewed as a purely thermally driven process, nanocrystalline metals can undergo grain growth under mechanical loads, even at room temperature. We performed a detailed atomistic study of the heterogeneous nature of mechanically accelerated grain growth in a polycrystalline Pt nanowire. Using molecular dynamics simulations, we compared the grain-growth behavior of individual grains during tensile and shear cyclic loading, for three different equivalent strain levels, and at two temperatures. Pure thermal grain growth with no mechanical loading provided a baseline reference case. On average, grains that were already susceptible to thermal grain growth were stimulated to grow faster with mechanical loading, as expected. However, when analyzed on a grain-by-grain basis, the results were far more complex: grains that grew fastest under one stimuli were less accelerated under other stimuli. Even when the magnitude of loading changed, the relative growth of individual grains was distorted. We interpret this complexity from the perspective of superimposed growth mechanisms.

Chen, Elton Y.↗
NASA NTRS1996

Kuiper Belt Dust Grains as a Source of Interplanetary Dust Particles

The recent discovery of the so-called Kuiper belt objects has prompted the idea that these objects produce dust grains that may contribute significantly to the interplanetary dust population. In this paper, the orbital evolution of dust grains, of diameters 1 to 9 microns, that originate in the region of the Kuiper belt is studied by means of direct numerical integration. Gravitational forces of the Sun and planets, solar radiation pressure, as well as Poynting-Robertson drag and solar wind drag are included. The interactions between charged dust grains and solar magnetic field are not considered in the model. Because of the effects of drag forces, small dust grains will spiral toward the Sun once they are released from their large parent bodies. This motion leads dust grains to pass by planets as well as encounter numerous mean motion resonances associated with planets. Our results show that about 80% of the Kuiper belt grains are ejected from the Solar System by the giant planets, while the remaining 20% of the grains evolve all the way to the Sun. Surprisingly, the latter dust grains have small orbital eccentricities and inclinations when they cross the orbit of the Earth. This makes them behave more like asteroidal than cometary-type dust particles. This also enhances their chances of being captured by the Earth and makes them a possible source of the collected interplanetary dust particles; in particular, they represent a possible source that brings primitive/organic materials from the outer Solar System to the Earth. When collisions with interstellar dust grains are considered, however, Kuiper belt dust grains around 9 microns appear likely to be collisionally shattered before they can evolve toward the inner part of the Solar System. The collision destruction can be applied to Kuiper belt grains up to about 50 microns. Therefore, Kuiper belt dust grains within this range may not be a significant part of the interplanetary dust complex in the inner Solar System.

Liou, Jer-Chyi↗
NASA NTRS2003

Isotopic Composition of Molybdenum and Barium in Single Presolar Silicon Carbide Grains of Type A+B

Presolar SiC grains fall into several groups based on C, N, and Si isotopic compositions. Approximately 93% are defined as mainstream, having 10 less than C-12/C-13 less than 100 and N-14/N-15 ranging from 50 to 20,000. A number of studies have shown that the most likely sources of mainstream grains are low mass asymptotic giant branch stars. Models of nucleosynthesis in AGB stars reproduce the s-process enhancements seen in the heavy elements in mainstream SiC grains. Among the less common grains, A+B grains, which comprise approximately 3-4% of presolar SiC, are perhaps the least well understood. Recent studies by Amari et al. show that A+B grains can be divided into at least 4 groups based on their trace element concentration patterns. Of 20 grains studied, 7 showed trace element patterns consistent with condensation from a gas of solar system composition, while the rest had varying degrees of process enhancements. Our previous measurements on 3 A+B grains showed Mo of solar isotopic composition, but Zr with a strong enhancement in 96Zr, which is an r-process isotope but can be made in an sprocess if the neutron density is high enough to bridge the unstable Zr-95 (T(sub 1/2)= 64 d). The observation of Mo with solar system isotopic composition in the same grains is puzzling however. Meyer et al. have recently shown that a neutron burst mechanism can produce a high Zr-96/Zr-94 without enhancing Mo-100, however this model leads to enhancements in Mo-95 and Mo-97 not observed in A+B grains. We report here results of Mo measurements on 7 additional A+B grains, and Ba measurements on 2 A+B grains, and compare these to the previous studies.

Savina, M. R.↗
NASA NTRS2006

Laboratory Measurements of Optical and Physical Properties of Individual Lunar Dust Grains

The lunar surface is covered with a thick layer of sub-micron/micron size dust grains formed by meteoritic impact over billions of years. The fine dust grains are levitated and transported on the lunar surface, and transient dust clouds over the lunar horizon were observed by experiments during the Apollo 17 mission. Theoretical models suggest that the dust grains on the lunar surface are charged by the solar UV radiation as well as the solar wind. Even without any physical activity, the dust grains are levitated by electrostatic fields and transported away from the surface in the near vacuum environment of the Moon. The current dust charging and levitation models, however, do not fully explain the observed phenomena. Since the abundance of dust on the Moon's surface with its observed adhesive characteristics has the potential of severe impact on human habitat and operations and lifetime of a variety of equipment, it is necessary to investigate the charging properties and the lunar dust phenomena in order to develop appropriate mitigating strategies. Photoelectric emission induced by the solar UV radiation with photon energies higher than the work function of the grain materials is recognized to be the dominant process for charging of the lunar dust, and requires measurements of the photoelectric yields to determine the charging and equilibrium potentials of individual dust grains. In this paper, we present the first laboratory measurements of the photoelectric yields of individual sub-micron/micron size dust grains selected from sample returns of Apollo 17, and Luna 24 missions, as well as similar size dust grains from the JSC-1 simulants. The experimental results were obtained on a laboratory facility based on an electrodynamic balance that permits a variety of experiments to be conducted on individual sub-micron/micron size dust grains in simulated space environments. The photoelectric emission measurements indicate grain size dependence with the yield increasing by an order of magnitude for grains of radii sub-micron size to several micron radii, at which it reaches asymptotic values. The yield for large size grains is found to be more than an order of magnitude higher than the bulk measurements on lunar fines reported in the literature.

Abbas, M. M.↗
NASA NTRS2012

Charging of Individual Micron-Size Interstellar/Planetary Dust Grains by Secondary Electron Emissions

Dust grains in various astrophysical environments are generally charged electrostatically by photoelectric emissions with UV/X-ray radiation, as well as by electron/ion impact. Knowledge of physical and optical properties of individual dust grains is required for understanding of the physical and dynamical processes in space environments and the role of dust in formation of stellar and planetary systems. In this paper, we discuss experimental results on dust charging by electron impact, where low energy electrons are scattered or stick to the dust grains, thereby charging the dust grains negatively, and at sufficiently high energies the incident electrons penetrate the grain leading to excitation and emission of electrons referred to as secondary electron emission (SEE). Currently, very limited experimental data are available for charging of individual micron-size dust grains, particularly by low energy electron impact. Available theoretical models based on the Sternglass equation (Sternglass, 1954) are applicable for neutral, planar, and bulk surfaces only. However, charging properties of individual micron-size dust grains are expected to be different from the values measured on bulk materials. Our recent experimental results on individual, positively charged, micron-size lunar dust grains levitated in an electrodynamic balance facility (at NASA-MSFC) indicate that the SEE by electron impact is a complex process. The electron impact may lead to charging or discharging of dust grains depending upon the grain size, surface potential, electron energy, electron flux, grain composition, and configuration (e.g. Abbas et al, 2010). Here we discuss the complex nature of SEE charging properties of individual micron-size lunar dust grains and silica microspheres.

Tankosic, D.↗
DOE OSTI2025

Elucidating grain boundary energy minimization mechanisms in textured Ca-doped alumina with inclination-dependent Monte Carlo Potts simulations

The grain growth behavior of textured Ca-doped alumina is compared to Monte Carlo Potts (MCP) simulations to investigate the effect of anisotropic grain boundary (GB) properties on local boundary migration. Experimentally, the growth of textured Ca-doped alumina results in highly elongated grains. The relative GB energy distribution is measured using the thermal groove method before and after heat treating at 1600°C, finding that high energy GBs are eliminated during grain growth. No significant difference in the GB energy distributions is found between the long and short axes of the elongated grains, suggesting that anisotropic mobility may be responsible for the grain shape. However, MCP simulations with anisotropic mobility as a function of plane inclination do not result in grains with distinct morphologies, regardless of the degree of anisotropy introduced. The final grain shape after grain growth of textured Ca-doped alumina resembles that of the MCP simulations using an anisotropic GB energy as a cosine function of plane inclination. Several energy functions are tested and only those that mathematically impose a torque (second derivative of energy with respect to the plane inclination angle) result in elongated grains. Although area reduction is the dominant energy minimization mechanism, these results suggest that local GB migration is affected by anisotropic GB energy and torque and alternative mechanisms like GB replacement and reorientation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dynamic recrystallization of a wrought magnesium alloy: Grain size and texture maps and their application for mechanical behavior predictions

Effect of dynamic recrystallization (DRX) on the grain refinement and texture modification was studied by conducting a series of hot compression on AZ31B Mg alloy. Processing-grain size-texture maps were established as a function of temperature, strain rate, strain, and the Zener-Hollomon parameter (Z). Moreover, influence of simultaneous changes in the grain size and texture on tensile yield strength and ductility of the hot-worked Mg alloy was studied using the grain size and texture maps established. The processing-grain size map showed that the DRX grain size decreased with the increase in Z, also revealing various characteristics ranging from a grain growth, grain refinement, to a bimodal distribution of ultrafine grains and partially recrystallized grains. The effect of twinning on the grain refinement was also evident at high Z conditions. The processing-texture map revealed that the initial fiber texture was altered significantly to a shear, off-normal, or extension-twin texture with the increase in Z. The Schmid-factor maps were calculated to identify a dominant deformation mode during a subsequent tensile deformation of the hot-worked samples. Finally, a corresponding Hall-Petch relationship for each dominant deformation mode was used to establish tensile yield-strength maps, which agree well with the measured data.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Hybrid Additive Manufacturing of Island Grain Bicrystals

We demonstrate cylindrical island grain bicrystals grown via a hybrid additive manufacturing/directional solidification technique. The island grain bicrystal is formed using a specialized mold in which one grain (the island) is enveloped by another larger grain (the surrounding matrix). The grain boundary plane orientation varies continuously around the circumference of the island grain, making these specimens ideal for probing grain boundary structure–property relations. We report thermal groove angle measurements along the grain boundary in a tin island grain bicrystal which show the grain boundary energy as a function of a single degree of freedom in the five-dimensional grain boundary parameter space.

Ware, Logan↗
DOE OSTI2025

On the numerical sensitivity of cellular automata grain structure predictions to large thermal gradients and cooling rates

Cellular automata (CA) models of as-solidified grain structure, originally developed and applied to casting, have become a common means of predicting grain structure resulting from Additive Manufacturing (AM) processes. The majority of these models are based on the decentered octahedron approach, which attempts to correct for the effect of grid anisotropy on the prediction of competitive solidification of dendritic grains. However, AM solidification occurs under cooling rates ($\dot{T}$) and thermal gradients (G) that are orders of magnitude larger than those encountered in casting, and no systematic investigation on the effect of the CA model cell size (Δx) and time step (Δt) on AM microstructure predictions has been performed. Here, in this study, such an investigation is first performed via simulation of individual grains of various crystallographic orientations with a fixed, unidirectional G, showing that CA prediction of the steady-state undercooling matched the expected values based on the interfacial response function at small G and deviated from the expected values at large G. Simulation of competitive growth of multiple grains showed a weakening of the predicted texture as G and Δx became large. Simulation of solidification under AM conditions, where G and $\dot{T}$ vary spatially across the melt pools, showed that not only does grain selection weaken and deviate from expectations at large Δx, but grains with crystallographic $\langle$100$\rangle$ aligned with the grid directions are more adversely affected by the temperature field discontinuities than grains with other crystallographic orientations. Despite the fact that the exact grain competition results depended on Δt, the overall texture development was notably less sensitive to Δt than Δx, provided that a reasonable value of Δt is selected based on the ratio of Δx to the maximum local solidification velocity in the simulation domain. Finally, from the directional solidification and AM simulation results, an analysis of computational cost compared to simulation resolution is performed based on an equation derived to quantify the relatively inaccuracy in grain selection based on the model and temperature field inputs. From this analysis, it is concluded that there is a need for algorithmic improvements to improve CA grain competition accuracy for large G processing conditions as sufficiently small Δx to resolve the necessary competition is intractable for many AM processing conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Self-consistent calculations of the electric charge, ion drag force, and the drift velocity of spherical grains using Langevin dynamics and comparisons against canonical experiments

We present trajectory simulation-based modeling to capture the interactions between ions and charged grains in dusty or complex plasmas. Our study is motivated by the need for a self-consistent and experimentally validated approach for accurately calculating the ion drag force and grain charge that determine grain collective behavior in plasmas. We implement Langevin dynamics in a computationally efficient predictor–corrector approach to capture multiscale ion and grain dynamics. Predictions of grain velocity, grain charge, and ion drag force are compared with prior measurements to assess our approach. The comparisons reveal excellent agreement to within ±20% between predicted and measured grain velocities [Yaroshenko et al., Phys. Plasmas 12, 093503 (2005) and Khrapak et al., Europhys. Lett. 97, 35001 (2012)] for 0.64, 1.25 μm grains at ∼20−500 Pa. Comparisons with the measured grain charge [Khrapak et al., Phys. Rev. E 72, 016406 (2005)] under similar conditions reveal agreement to within ∼20% as well. Measurements of the ion drag force [Hirt et al., Phys. Plasmas 11, 5690 (2004); IEEE Trans. Plasma Sci. 32, 582 (2004)] are used to assess the viability of the presented approach to calculate the ion drag force experienced by grains exposed to ion beams of well-defined energy. Excellent agreement between calculations and measurements is obtained for beam energies >10 eV, and the overprediction below 10 eV is attributed to the neglect of charge exchange collisions in our modeling. Along with critical assessments of our approach, suggestions for future experimental design to probe charging of and momentum transfer onto grains that capture the effect of space charge concentration and external fields are outlined.

Physics↗
DOE OSTI2024

Physical Properties of Moist, Fermented Corn Grain after Processing by Grinding or Milling

A novel biomass production system, integrating the co-harvesting and co-storage of moist corn grain and stover, promises a reduction in delivered feedstock costs. In this innovative method, the dry grain traditionally utilized for feed or biofuel production will now be processed at a considerably greater moisture content. The adoption of this approach may necessitate a substantial redesign of existing material handling infrastructure to effectively accommodate the handling and storage of moist grain after processing by milling or grinding. A comprehensive study was conducted to quantify the physical properties of this grain after processing with a knife processor or a hammermill. The geometric mean particle size, bulk and tapped density, sliding angle, material coefficient of friction, and discharged angle of repose were quantified. Five grain treatments, either fermented or unfermented, and having different moisture contents, were used. After processing, the moist, fermented ground grain exhibited a significantly smaller particle size compared to the dry grain. Additionally, both moist processed grains resulted in a decreased bulk density and increased material sliding angle, friction coefficient, and angle of repose. The examined metrics collectively suggest that handling, mixing, and storing moist ground grain will pose significant challenges compared to conventional dry ground grain. This increased difficulty may lead to substantially higher costs, a crucial factor that must be carefully considered when evaluating the overall economics of implementing this new biomass production system using combined harvesting and storage of corn grain and stover.

Blazer, Keagan J.↗
DOE OSTI2020

Why Interstellar Ice Dust Grains Should Be Elongated

Models of interstellar dust alignment assume that dust grains are elongated, but none of these models explain why dust grains should be elongated. On the other hand, models of interstellar dust grain growth assume that dust grains are spherical and not elongated. We show that when dusty plasma effects and the dipole moment of water molecules are together taken into account, ice grains in interstellar space should be prolate ellipsoids and not spheres. Dusty plasma analysis shows that an ice grain is charged to a negative potential that has magnitude nearly equal to that of the electron temperature. Several different mechanisms causing deviation from sphericity are identified; these mechanisms involve the interaction of the dipole moment of water molecules with electric fields associated with ice grain charging. These mechanisms include the focusing of water molecule trajectories, the migration of water molecules in a quasi-liquid layer on the grain surface toward regions where the electric field is strongest, the enhancement of this migration by the bombardment of energetic protons that gain energy upon falling into the ice grain negative potential, and mutual repulsion by electric charges having the same sign. Furthermore, the aspect ratio is established shortly after the ice grain is formed, and then is maintained as the grain grows.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1973

Interstellar grains.

Questions of interstellar extinction are discussed together with the spatial distribution of dust, the scattering of light by grains, diffuse interstellar absorption lines, and questions of interstellar polarization. Theoretical extinction curves are considered, giving attention to ice grains, graphite grains, polycyclic hydrocarbons, silicate grains, core-mantle grains, mixtures of grains, and the total amount of dust. Aspects of grain temperature and grain potential are examined along with processes on grain surfaces, the scattering of X rays by interstellar grains, the origin and destruction of grains, and the dust in the HII regions.

Aannestad, P. A.↗
NASA NTRS1981

Rate of H2 formation on amorphous grains

The rate of formation of molecular hydrogen from hydrogen atoms adsorbed on amorphous grains taken to represent interstellar dust grains is analyzed. Following a brief review of the structure and thermodynamics of amorphous grains and the evidence that interstellar grains are indeed amorphous, consideration is given to the mechanism of formation of H2 molecules by the impact of H atoms on grains with adsorbed H atoms, and it is concluded that on amorphous grains, molecule formation will only occur if H atoms are adsorbed within a distance on the order of 10 A of each other. Rates of H2 formation on single crystal and polycrystalline grains are then calculated and compared with those for amorphous grains, and it is shown that, except for certain temperatures and high H atom densities, the rates of H2 formation on polycrystalline and amorphous grains are up to a few orders of magnitude lower than on single crystals. The results suggest that amorphous grains will lead to H2 clouds with irregular and sharply delineated features in contrast to the more uniform clouds formed on crystalline grains.

Smoluchowski, R.↗