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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Impact of mixed grain size sediment input on braided river Morphodynamics: Insights from experimental and numerical modeling

The rate of sediment supply has significant impacts on river morphology, making it crucial to understand the geomorphic changes and grain size distribution dynamics in rivers. However, the effects of varying grain size sediment input on morphological changes in braided channels remain poorly understood. This study is the first to investigate the bar development and sediment sorting processes in braided channels with non-uniform sediment inputs using both numerical and experimental approaches. We applied a two-dimensional numerical model, Nays2DH to confirm and generalize experimental results. The model reproduced key experiment results, including 1) stream elevation changes, and 2) grain size distribution. Using this validated model, we explored the morphological changes and sorting process in a braided river with sediment inputs. The numerical experiments demonstrate that sediment input controls the elevation of the stream bed and the grain size distribution. Notably, both the elevation and grain-size distribution become relatively stable in downstream of the channel. Additionally, the simulation results suggest that an increased sediment supply leads to greater channel complexity, with bed surface armoring decreasing.

Nays2DH↗
DOE OSTI2020

Dislocation density in fine grain-size spark-plasma sintered aluminum measured using high brightness synchrotron radiation

In this study, three-dimensional orientation mapping of samples of aluminum prepared by spark plasma sintering (SPS) with average grain sizes of 5 μm and 1 μm has been carried out using high-brightness synchrotron radiation, from which the geometrically necessary dislocation (GND) density has been determined. The low average measured GND density values confirm that the SPS process can be used to produce samples containing grains with dislocation density similar to that of fully recrystallized coarse-grained samples. Values of GND density are also compared to those obtained from electron back-scatter diffraction studies on the same material, highlighting the significantly higher angular resolution of the synchrotron data. For the 5 μm grain-size sample the measured GND density can account for a large fraction of the previously observed positive Hall-Petch deviation of this material. For the 1 μm grain-size sample, however, the GND-based strengthening contribution is much smaller than the reported positive Hall-Petch deviation, such that the additional strength may be reliably associated with dislocation source-limited strengthening.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Hot deformation behavior of an industrially cast large grained low density austenitic steel

Hot compression testing was performed on specimens of an Fe–30Mn–9Al–1Si-0.9C-0.5Mo wt.% low density steel which were extracted from an industrial casting with large grain size (320 ± 50 μm). Grain boundaries act as nucleation sites for dynamic recrystallization in the present material and the large grain size results in fewer nucleation sites, which delays dynamic recrystallization to larger strains and/or higher temperatures and causes higher rates of work hardening relative to similar materials but with smaller grain sizes. Here, a relatively high activation energy for hot deformation of 470 ± 90 kJ mol –1 was determined from a Zener-Hollomon analysis of the flow stresses at different temperatures and strain rates, attributed in part to the large grain size.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Correlating dislocation structures to basal and prismatic slip bands near grain boundaries in tensile-tested Mg–4Al using a multiscale electron microscopy approach

Dislocation structures where basal and prismatic slip bands meet grain boundaries in tensile-tested Mg with 4 wt% Al (Mg–4Al) were studied using a multiscale electron microscopy approach to explore the assumptions made for the dislocation pileup theory: a) slip bands consist of dislocation arrays piling up near grain boundaries, and b) stress concentration in the adjacent grain is solely caused by dislocation pileup. After post-testing electron backscatter diffraction (EBSD) scans, focused-ion-beam (FIB) lift-out specimens were prepared from regions of interest so that the specimen plane is parallel to the bulk sample surface to allow for direct correlation between mesoscale and microscale characterization. High dislocation density and the dislocation arrays in the slip bands corroborated with the first assumption. Evidence of plastic deformation in all grains, however, showed that the second assumption was false. Additionally, dislocation structures including crystal rotation boundaries and dislocations dissociating to the basal plane provide additional stress relief mechanisms near grain boundaries that are not accounted for in many crystal plasticity models, which requires auxiliary models to more accurately predict the stress and strain distribution in a microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Atomistic and phase field simulations of three dimensional interactions of {$10\bar12$} twins with grain boundaries in Mg: twin transmission and dislocation emission

In polycrystals, the interaction of dislocations and twins with grain boundaries (GBs) plays a role in hardening and formability during plastic deformation. While dislocation-GB interactions are relatively well-understood, twin-GB interactions remain mostly unknown. In this work, an approach using molecular dynamics and phase-field simulations is followed to study the forward and lateral interactions between {$10\bar12$} twins and tilt grain boundaries in Mg. Molecular dynamics results show that the resolved shear stress on slip/twinning modes of the neighboring grain, not the geometric alignment, is the dominant factor in determining the outcome of the twin-GB interactions. For some lateral interaction configurations, as the misorientation angle increases, the resolved shear stress on the same {$10\bar12$} twin variant of the neighboring grain reduces while it increases for slip or I 2 stacking fault emissions or other twin modes such as {$11\bar12$} and {$10\bar11$}, explaining why twin transmission is not seen at high misorientation angles. Furthermore, lateral and forward interactions of the twin with tilt grain boundaries whose misorientation axes are normal to the coherent twin boundary show significantly different outcomes. For the forward interaction, the twin is absorbed and stacking faults are emitted when interacting for low misorientation angles (up to 30°) while the lateral interaction results in twin transmission, nucleation of a {$11\bar12$} twin, and emission of I 2 stacking faults. Finally, comparisons between twin interactions with symmetric and asymmetric tilt GBs with different GB structures show similar outcomes.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Irradiation-Induced Grain Growth of gamma-Fe2O3 and Fe3O4 at Cryogenic Temperatures

This work reports the first observations of grain growth under irradiation of Fe oxides, specifically maghemite gamma-Fe2O3 and magnetite Fe3O4. The Fe oxide thin films were grown by Pulsed Laser Deposition and irradiated in-situ in a Transmission Electron Microscope at - 223°C using 1 MeV Kr2+ ions up to 8.75 x 10^19 ions/m^2 to study grain growth kinetics under irradiation. Grain growth at such low temperatures appears to follow kinetics that can be accounted for by the thermal spike model developed for metals in the literature. The corresponding activation energies were calculated and compared with other oxides. The results demonstrate that gamma-Fe2O3, despite its larger initial grain size, exhibits surprisingly fast grain growth in comparison with Fe3O4, likely due to the presence of iron vacancies in the crystal structure that facilitate faster atomic diffusion under irradiation.

Kretov, Dmitrii↗
DOE OSTI2021

In Situ Grain Growth of Nanograined Magnetite under Ion Irradiation at Room Temperature and 500 ℃

Grain growth studies of nanograined metals under both thermal and ion irradiation conditions has been studied extensively. Oxides, on the other hand, have not been studied as extensively, especially under irradiation. Some studies have focused on nanograined oxide grain growth on ZnO under thermal conditions only and on SnO 2 and CeO 2 using 250 keV Ar 2+ and 3 MeV Au + ions at 300 K, respectively. There does not appear to be any studies on grain growth of nanosized oxides which are commonly found to form under light water reactor conditions. Oxides such as magnetite (Fe 3 O 4 ), hematite (α-Fe 2 O 3 ), maghemite (γ-Fe 2 O 3 ), and wustite (FeO) are examples of common oxides which have not been studied. Here, this study focused on the grain growth of nanograined Fe 3 O 4 under both thermal and ion irradiation conditions in situ inside a Transmission Electron Microscope (TEM) to better understand the kinetics of grain growth of oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Using a Coarse-Grained Modeling Framework to Identify Oligomeric Motifs with Tunable Secondary Structure

Coarse-grained modeling can be used to explore general theories that are independent of specific chemical detail. In this paper, we present cg_openmm, a Python-based simulation framework for modeling coarse-grained hetero-oligomers and screening them for structural and thermodynamic characteristics of cooperative secondary structures. cg_openmm facilitates the building of coarse-grained topology and random starting configurations, setup of GPU-accelerated replica exchange molecular dynamics simulations with the OpenMM software package, and features a suite of postprocessing thermodynamic and structural analysis tools. In particular, native contact analysis, heat capacity calculations, and free energy of folding calculations are used to identify and characterize cooperative folding transitions and stable secondary structures. In this work, we demonstrate the capabilities of cg_openmm on a simple 1–1 Lennard-Jones coarse-grained model, in which each residue contains 1 backbone and 1 side-chain bead. By scanning both nonbonded and bonded force-field parameter spaces at the coarse-grained level, we identify and characterize sets of parameters which result in the formation of stable helices through cooperative folding transitions. Furthermore, we show that the geometries and stabilities of these helices can be tuned by manipulating the force-field parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A quantitative study of stress fields ahead of a slip band blocked by a grain boundary in unalloyed magnesium

Stress localization ahead of a slip band blocked by a grain boundary is measured for three different grain boundaries in unalloyed Mg using high-resolution electron backscatter diffraction (HR-EBSD). The results are compared with a theoretical dislocation pile-up model, from which slip system resistance and micro-Hall–Petch coefficients for different grain boundary types are deduced. The results indicate that grain boundary character plays a crucial role in determining micro-Hall–Petch coefficients, which can be used to strengthen classical crystal plasticity constitutive models to make predictions linked to the effect of grain boundary strengthening.

42 ENGINEERING↗
DOE OSTI2021

Investigating the dislocation reactions on Σ3{111} twin boundary during deformation twin nucleation process in an ultrafine-grained high-manganese steel

Abstract Some of ultrafine-grained (UFG) metals including UFG twinning induced plasticity (TWIP) steels have been found to overcome the paradox of strength and ductility in metals benefiting from their unique deformation modes. Here, this study provides insights into the atomistic process of deformation twin nucleation at Σ3{111} twin boundaries, the dominant type of grain boundary in this UFG high manganese TWIP steel. In response to the applied tensile stresses, grain boundary sliding takes place which changes the structure of coherent Σ3{111} twin boundary from atomistically smooth to partly defective. High resolution transmission electron microscopy demonstrates that the formation of disconnection on Σ3{111} twin boundaries is associated with the motion of Shockley partial dislocations on the boundaries. The twin boundary disconnections act as preferential nucleation sites for deformation twin that is a characteristic difference from the coarse-grained counterpart, and is likely correlated with the lethargy of grain interior dislocation activities, frequently seen in UFG metals. The deformation twin nucleation behavior will be discussed based on in-situ TEM deformation experiments and nanoscale strain distribution analyses results.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Altering the localization and toxicity of arsenic in rice grain

Previous work has shown that inorganic As localizes in rice bran whereas DMA localizes in the endosperm, but less is known about co-localization of As and S species and how they are affected by growing conditions. We used high-resolution synchrotron X-ray fluorescence imaging to image As and S species in rice grain from plants grown to maturity in soil (field and pot) and hydroponically (DMA or arsenite dosed) at field-relevant As concentrations. In hydroponics, arsenite was localized in the ovular vascular trace (OVT) and the bran while DMA permeated the endosperm and was absent from the OVT in all grains analyzed, and As species had no affect on S species. In pot studies, soil amended with Si-rich rice husk with higher DMA shifted grain As into the endosperm for both japonica and indica ecotypes. In field-grown rice from low-As soil, As localized in the OVT as arsenite glutathione, arsenite, and DMA. Results support a circumferential model of grain filling for arsenite and DMA and show Si-rich soil amendments alter grain As localization, potentially lessening risk to rice consumers.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Ultra–fast, selective, non–melting, laser sintering of alumina with anisotropic and size–suppressed grains

In this paper, we report an ultra-fast sintering phenomenon of alumina achieved by the scanning laser irradiation method. Using CO 2 laser irradiation, we found that micrometer-sized alumina powder (d 50 = 1.2 µm) can be sintered close to full density within a few tens of seconds. The microstructure of laser-sintered alumina was different from that of the furnace-sintered alumina. The relative density and grain size of the laser-sintered alumina gradually decreased from the center of the laser beam to the edge. Anisotropy of the grain size was measured along and perpendicular to the scanning direction. This anisotropy decreased as the scanning speed decreased from 0.1 mm/s to 0.01 mm/s. The sintering master curve of grain size versus relative density, which reflects the sintering mechanism, was found to be affected by the laser scanning speed. When the laser scanning speed was 0.1 mm/s, grain size suppression was found for the almost fully dense alumina. However, at lower scanning speed (e.g., 0.01 mm/s), there was significant grain growth in the regions where the relative density was greater than 90%. Furthermore, these results clearly indicate that alumina can be sintered, in the solid-state, to a high density in a short time using scanning laser and the microstructure is different from the furnace-sintered alumina.

08 HYDROGEN↗
DOE OSTI2022

Improved quantitation of SIMS depth profile measurements of niobium via sample holder design improvements and characterization of grain orientation effects

The importance of SIMS analyses for “N-doped” impurity alloyed niobium and other surface-alloyed materials continues to increase. A major hurdle is the uncertainty of instrument calibration due to changes in sample height either from sample surface topography or from the sample holder itself. The CAMECA sample holder design allows for many types of samples to be analyzed. However, a drawback is that the holder faceplate can bend, contributing an uncertainty in the relative sensitivity factor (RSF) used to quantify the SIMS results. Here, we describe an improved sample holder having a reinforced faceplate, which prevents deflection and reduces uncertainty. Simulations show that the new design significantly reduces deflection from 10 μm to 5 nm. Sample measurements show a reduction of RSF uncertainty from this source from 4.1% to 0.95%. Grain orientation has long been suspected to affect RSF measurement as well. A bicrystal implant standard, consisting of randomly oriented and [001] grains, was successively rotated 15° between analyses. It was observed that 20% of the analyses performed on the randomly oriented grain exhibited anomalously high RSF values as well as slow sputter rates. These features were associated with the changing grain normal orientation with respect to the primary Cs + beam. The grain orientation associated with the rise in RSF was simulated and determined to be the [101] crystallographic plane, thus indicating that ion channeling was responsible for the significantly increased RSF. Focused ion beam analysis confirmed slower sputter rates for the cardinal crystallographic orientations, indicating that ion channeling occurred for each.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Unraveling Grain Boundary Instability in Dense Proton-Conducting Oxides

The long-term stability of protonic ceramic electrolysis cell (PCEC) materials under high-steam operating conditions remains a critical barrier to device commercialization. Here, we investigate the fundamental degradation mechanisms of dense BaCe 0.7 Zr 0.1 Y 0.1 Yb 0.1 O 3-δ (BCZYYb) electrolytes operated at 550 °C, 50% H 2 O in air. Over 1,000 h, the total electrolyte conductivity decreases by 11.1%, driven primarily by a >130% increase in grain-boundary resistivity. Post-mortem analyses reveal that damage is localized to near-surface grain boundaries extending ∼50 μm into the dense electrolyte pellet. This surface localization indicates that degradation is likely to be severe in thin, device-level electrolytes. Degradation is primarily attributed to chemo-mechanical grain-boundary weakening arising from hydration-induced chemical expansion, culminating in the formation of intergranular cracks oriented parallel to the pellet surface. These internal cracks subsequently react with steam and/or CO 2 , leading to the formation of nanoscale insulating phases, including Ba(OH) 2 , nanocrystalline BaCO 3 , and amorphous Ce/Zr/Y/Yb-containing oxides or hydroxycarbonates. After an initial degradation period of approximately 200 h, the overall conductivity stabilizes. Incorporating NiO sintering aids reduces grain-boundary density by an order of magnitude under identical sintering conditions. Although addition of NiO increases the initial resistivity by >160% at 550 °C, it substantially suppresses grain-boundary instability and mitigates chemical degradation. These findings underscore the urgent need for chemical and/or physical stabilization of BCZYYb electrolytes and offer design guidelines to enable durable, high-performance PCECs.

08 HYDROGEN↗
DOE OSTI2021

Linear Grains

LIGR (Linear Grains) implements a linear (Fourier mode) analysis of a shock propagating through density perturbations. It has two primary capabilities. First, it calculates the shock front distortion and post-shock flow variables (density, velocity, pressure) for single Fourier mode pairs in two dimensions (a pair of x and y modes). Second, it calculates these same quantities for a grains-like pre-shock density perturbation, which consists of a sum of many Fourier modes. This grains-like perturbation is a periodic grid of rectangles at a specifiable density and size (the grains), separated by regions of a different specifiable size and density (interstitial spaces between the grains). The single-mode analysis is based on the work of Velikovich et al., Phys. Plasmas 14 072706 (2007).

Li, GraceJ↗
DOE OSTI2022

Characterization of Disconnection Content Associated with Grain Boundary Motion in Tungsten

The objective of this study is to develop a new computational methodology to predict the motion of grain boundaries in tungsten associated with recrystallization. This approach accounts recently discovered high-temperature grain boundary phases in tungsten and other metals and alloys. This paper reports the initial work in the project that developed a novel technique for molecular dynamics to characterize disconnections, dislocation-like defects in grain boundaries that mediate grain boundary motion. Grain boundary properties are needed for a thermomechanical model of recrystallization of tungsten for magnetic fusion applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Molecular dynamics simulations of fission gas xenon (Xe) diffusion at UO 2 grain-boundaries (Rev.1)

The diffusivity of fission gas xenon (Xe) at UO 2 grain-boundaries is one of the most important parameters in mechanistic modeling of fission gas diffusion in UO 2 based nuclear fuels. In this report, we use molecular dynamics simulations to investigate the Xe diffusivity in UO 2 grain-boundaries, employing the many-body potential developed by Cooper, Rushton and Grimes for UO 2 . Three different types of grain-boundaries are investigated, twist Σ5, tilt Σ5, and a random grain-boundary. Diffusion activation energies in the range of 0.39 – 1.46 eV are obtained for the Xe diffusivity. Comparison to results for the uranium vacancy diffusivity from MD simulations employing the same methodology suggests a weak to moderate attractive Xe-uranium vacancy binding energy depending on the grain-boundary type.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Hydrogen Burning of 29 Si and Its Impact on Presolar Stardust Grains from Classical Novae

Abstract Presolar stardust grains found in primitive meteorites are believed to retain the isotopic composition of stellar outflows at the time of grain condensation. Therefore, laboratory measurements of their isotopic ratios represent sensitive probes for investigating open questions related to stellar evolution, stellar explosions, nucleosynthesis, mixing mechanisms, dust formation, and galactic chemical evolution. For a few selected presolar grains, classical novae have been discussed as a potential source. For SiC, silicate, and graphite presolar grains, the association is based on the observation of small N ( 12 C)/ N ( 13 C) and N ( 14 N)/ N ( 15 N) number abundance ratios compared to solar values, and abundance excesses in 30 Si relative to 29 Si, as previously predicted by models of classical novae. We report on a direct measurement of the 29 Si(p, γ ) 30 P reaction, which strongly impacts simulated δ 29 Si values from classical novae. Our new experimental 29 Si(p, γ ) 30 P thermonuclear reaction rate differs from previous results by up to 50% in the classical nova temperature range ( T = 100–400 MK), while the rate uncertainty is reduced by up to a factor of 3. Using our new reaction rate in Monte Carlo reaction network and hydrodynamic simulations of classical novae, we estimate δ 29 Si values with much reduced uncertainties. Our results establish δ 29 Si values measured in presolar grains as a sensitive probe for assessing their classical nova paternity. We also demonstrate that δ 30 Si values from nova simulations are currently not a useful diagnostic tool unless the large uncertainty of the 30 P(p, γ ) 31 S reaction rate can be significantly reduced.

79 ASTRONOMY AND ASTROPHYSICS↗