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Results for “grain boundary curvature”

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17 records

All sources NASA NTRS DOE OSTI

DOE OSTI2021

Grain boundary velocity and curvature are not correlated in Ni polycrystals

Grain boundary velocity has been believed to be correlated to curvature, and this is an important relationship for modeling how polycrystalline materials coarsen during annealing. We determined the velocities and curvatures of approximately 52,000 grain boundaries in a nickel polycrystal using three-dimensional orientation maps measured by high-energy diffraction microscopy before and after annealing at 800°C. Unexpectedly, the grain boundary velocities and curvatures were uncorrelated. Instead, we found strong correlations between the boundary velocity and the five macroscopic parameters that specify grain boundary crystallography. The sensitivity of the velocity to grain boundary crystallography might be the result of defect-mediated grain boundary migration or the anisotropy of the grain boundary energy. The absence of a correlation between velocity and curvature likely results from the constraints imposed by the grain boundary network and implies the need for a new model for grain boundary migration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

On the quantitative characterization of weld microstructures

Here, a new technique to quantify grain shape and grain boundary curvature in the fusion zone (FZ) and the heat-effected zone (HAZ) of refractory metals and alloys has been developed. The application of this technique to quantify the effect of welding speed on these microstructural characteristics in simulated molybdenum welds is highlighted in this study. A 50% increase in weld speed more than doubles the fraction of grain segments in the fusion zone with orientations between 00 to 300 to the normal to the welding direction, with a corresponding 50% decrease in the fraction of grain segments oriented along the welding direction. This increase in weld speed also results in a reduction in grain size from approximately 120 µm to 84 µm along the WD at the FZ centerline. Grain boundary curvature is negative near the weld centerline and the edge of the fusion zone, indicating that with increasing distance from the weld centerline, the grain segments progressively rotate towards a direction normal to the welding direction at both locations. Presence of regions with relatively straight grain segments indicated by curvatures close to zero were identified in between the weld centerline and the edge of the FZ at all weld speeds.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Simulations of grain growth in tungsten armor materials under ARC plasma edge operation conditions using an integrated plasma-edge/materials model

An integrated model of grain growth deuterium-exposed tungsten polycrystals, consisting of a two-dimensional vertex dynamics model fitted to atomistic data, has been developed to assess the grain growth kinetics of deuterium-exposed polycrystalline tungsten (W). The model tracks the motion of grain boundaries under the effect of driving forces stemming from grain boundary curvature and differential deuterium concentration accumulation. Here, we apply the model to experimentally synthesized tungsten polycrystals under deuterium-saturated conditions relevant to the ARC concept design. The results indicate rapid grain growth kinetics in the near-surface region adjacent to the plasma, where the temperature reaches 1400 K, whereas the microstructure remains stable deeper in the material with the lower temperature of 1000 K. The combined modeling and analysis further reveal that monolithic tungsten produced via conventional fabrication routes is highly susceptible to grain coarsening at temperatures exceeding 1000 K, largely independent of the magnitude of the applied driving force. Moreover, the accumulation of deuterium near grain boundaries has a pronounced inhibitory effect on grain boundary migration. High-angle grain boundaries ( > 50°) contribute more significantly to the overall grain growth process.

36 MATERIALS SCIENCE↗

NASA NTRS1989

The effect of anti-phase domain size on the ductility of a rapidly solidified Ni3Al-Cr alloy

Tensile tests on splat-quenched Ni3Al-Cr alloys showed a sharp decrease in ductility with long-time annealing. The growth of the initially very-fine-size anti-phase domains showed a tenuous correlation with ductility up to a critical size, where ductility was lost. The grain size was relatively unaffected by these annealing treatments, but the grain-boundary curvature decreased, implying less toughness. An important observation was that, for the longest annealing time, a chromium-rich precipitate formed, which the data indicate could be a boride. Miniaturized tensile tests were performed on samples which were all obtained from the same splat-quenched foil, and the various domain sizes were controlled by subsequent annealing treatments.

Carro, G.↗

DOE OSTI2025

Beyond curvature-driven grain growth: Insights from fully anisotropic Monte Carlo Potts simulations

Grain boundary (GB) motion away from the center of curvature, termed anti-curvature behavior, has recently been observed in 3D experiments but is not predicted by classical grain growth theory. In this study, we investigate this behavior using a novel, fully anisotropic Monte Carlo Potts (MCP) model that incorporates both misorientation and inclination dependencies of GB energy. We perform 3D grain growth simulations with isotropic and anisotropic GB energies to explore the relationship between GB velocity and curvature. Contrary to the classical relation that velocity is a product of reduced mobility and mean curvature, we observe no consistent correlation between velocity and mean curvature for individual GBs, even under isotropic conditions, though there is correlation between the average velocity and curvature for some cases. The 3D simulations exhibit frequent anti-curvature motion regardless of GB energy anisotropy including with isotropic GBs, though larger curvatures occur with anisotropic GB energy functions that promote low-energy GBs. In 2D simulations, anti-curvature behavior only occurs with the anisotropic functions that favor low-energy GBs. This difference between 2D and 3D results suggests that anti-curvature behavior results in part from the increased freedom of motion intrinsic in 3D GB networks. Furthermore, our results support recent experimental observations that demonstrate that simple curvature-driven models are insufficient for describing GB migration in polycrystals.

Anti-curvature↗

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↗

NASA NTRS1986

A study of the microstructure of a rapidly solidified nickel-base superalloy modified with boron

The microstructures of melt-spun superalloy ribbons with variable boron levels have been studied by transmission electron microscopy. The base alloy was of approximate composition Ni-11% Cr-5%Mo-5%Al-4%Ti with boron levels of 0.06, 0.12, and 0.60 percent (all by weight). Thirty micron thick ribbons display an equiaxed chill zone near the wheel contact side which develops into primary dendrite arms in the ribbon center. Secondary dendrite arms are observed near the ribbon free surface. In the higher boron bearing alloys, boride precipitates are observed along grain boundaries. A concerted effort has been made to elucidate true grain shapes by the use of bright field/dark field microscopy. In the low boron alloy, grain shapes are often convex, and grain faces are flat. Boundary faces frequently have large curvature, and grain shapes form concave polygons in the higher boron level alloys. It is proposed that just after solidification, in all of the alloys studied, grain shapes were initially concave and boundaries were wavy. Boundary straightening is presumed to occur on cooling in the low boron alloy. Boundary migration is precluded in the higher boron alloys by fast precipitation of borides at internal interfaces.

Speck, J. S.↗

NASA NTRSDate not supplied

Three-Dimensional In Situ Observations of Polycrystalline Microstructure Evolution During Directional Solidification of Transparent Alloys Aboard the ISS and Quantitative Comparison with Numerical Modeling

Cellular/dendritic microstructures formed during solidification have a crucial influence on the mechanical properties of a wide range of structural alloys. By minimizing the amount of gravity-induced convection in the liquid, directional solidification experiments using transparent organic alloys conducted in the DECLIC-DSI onboard the International Space Station have provided unique 3D in situ observations of the spatiotemporal evolution of the solid-liquid interface during the formation of cellular and dendritic microstructures under purely diffusive growth conditions. Those observations have made it possible to perform benchmark quantitative comparisons with the predictions of state-of-the-art phase-field simulations of microstructure formation in 3D on experimentally relevant length and time scales. This talk will report quantitative comparisons between microgravity experiments and phase-field simulations in succinonitrile-camphor alloys of two different compositions, which shed new light on the selection of dendritic array structures, and on roles of macroscopic curvatures and subgrain boundaries between grains with a small misorientation with respect to the temperature gradient in the spatiotemporal evolution of the primary cellular spacing.

Kaihua Ji↗

DOE OSTI2021

Stress-dominated growth of two-dimensional materials on nonplanar substrates

Curved features are ubiquitous on solid surfaces, but the effect of surface curvatures on growth of two-dimensional (2D) materials has not yet been established. Using a newly developed method based on the Metropolis algorithm and taking graphene as a prototype, we find that a curved feature on substrates can result in a variety of topological defects in 2D materials. As the feature's size increases by just nanometers, the defects can vary from adatoms, dislocation pairs, and grain boundary scars to long-range grain boundaries, in contrast to previously reported defect-free modes of rigid colloidal crystals growing on spheres. We identify an important role of curvature-induced lattice stress in lowering the growth rate over the curved features and driving a plastic instability in the materials. When the feature's size increases to several nanometers, the stress effect is compromised by an enhanced effect of geodesic curvature, yielding long-range grain boundaries as a result of increased local growth rate on the feature with respect to that on flat regions. Here we further provide a ‘phase diagram’ of defects that helps to guide a rational choice of geometrical parameters of features towards the growth of high-quality 2D materials as well as controllable creation of topological defects.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Grain boundary slip – twin transmission in titanium

Here, using a combination of mechanical testing, scanning electron microscopy, and a unified crystal plasticity framework for discrete intragranular shear localization, we investigate intense, localized slip bands on prismatic planes and {10$\bar{1}$2} $\langle$$\bar{1}$011$\rangle$ tensile twins, and their transmission across the grain boundaries (GBs) in commercially pure titanium. The analyses show that the orientation and curvature of the GB influence the local stress fields at the GBs, and consequently, the slip/twin transmission across the boundary. In addition to host grain properties, neighboring grain properties, such as active slip systems and instances of heterogeneity like slip bands and twins, heavily affect the deformation mechanisms in each grain. Finally, the applicability of geometric factors to predict the transmission in the experimentally observed co-located pairs is discussed. The local stress field calculated by the discrete slip and twin band model is shown to be capable of determining whether a transmission has occurred in an observed co-located pair, and also the direction of the transmission.

36 MATERIALS SCIENCE↗

DOE OSTI2020

A Monte Carlo Approach to Approximating the Effects of Pore Geometry on the Phase Behavior of Soil Freezing

Abstract Freezing in porous media is associated with a host of dynamic phenomena that stem from the presence and mobility of premelted liquid at subzero temperatures. Accurate assessments of the progressive liquid‐ice phase transition is required for predictive models of frost damage, glacier‐till coupling, and many other cold regions processes, as well as for evaluating the capacity for water storage in near‐surface extraterrestrial environments. We use a Monte Carlo approach to sample the pore space in a synthetic 3D packing of poly‐dispersed spherical particles and evaluate local geometrical constraints that allow us to assess changes in the relative proportions of pore fluid and ice. By approximating the phase boundary geometry in fine‐grained pores while considering both the curvature of the liquid‐ice interface and wetting interactions with matrix particles, our model predicts changes in phase equilibrium in granular media over a broad temperature range, where present accounting for the colligative effects of chloride and perchlorate solutes. In addition to formulating the constitutive behavior needed to better understand properties and processes in frozen soils, our results also provide insight into other aspects of phase equilibria in porous media, including the formation of methane hydrates in permafrost and marine sediments, and the partitioning between liquid water and vapor in the vadose zone.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Topographic Evolution of Heat-Treated Nb Upon Electropolishing for SRF Applications

Surface finish plays an essential role in the performance of superconducting radio frequency cavities. Several surface treatments have been developed to reduce surface resistance at a moderate accelerating gradient. We investigated the effects of sequential electropolishing on samples vacuum heat-treated at 300 and 600 °C and N-doped Nb samples using atomic force microscopy. The N-doping process precipitates niobium nitrides within grains and, most notably, continuously and deeply along some grain boundaries. Upon electropolishing, the nitrides are preferentially removed leaving behind a topographically imperfect surface marked by relatively deep holes and grooves with low radius of curvature edges. The progression of magnetic field enhancement and superheating field suppression factors upon electropolishing were investigated using atomic force micrographs. While minor changes in magnetic field enhancement and superheating field suppression factors are observed for the 300 and 600 °C heat-treated Nb, substantial improvements are observed for N-doped Nb. In this system, the most severe topographic defects are the grain boundary grooves which substantially suppress the superheating field. We find that the severity of topographic defects is related to the N-doping process.

Lechner, Eric↗

DOE OSTI2022

Irradiation-induced grain boundary facet motion: In situ observations and atomic-scale mechanisms

Metals subjected to irradiation environments undergo microstructural evolution and concomitant degradation, yet the nanoscale mechanisms for such evolution remain elusive. Here, we combine in situ heavy ion irradiation, atomic resolution microscopy, and atomistic simulation to elucidate how radiation damage and interfacial defects interplay to control grain boundary (GB) motion. While classical notions of boundary evolution under irradiation rest on simple ideas of curvature-driven motion, the reality is far more complex. Focusing on an ion-irradiated Pt Σ3 GB, we show how this boundary evolves by the motion of 120° facet junctions separating nanoscale {112} facets. Our analysis considers the short- and mid-range ion interactions, which roughen the facets and induce local motion, and longer-range interactions associated with interfacial disconnections, which accommodate the intergranular misorientation. We suggest how climb of these disconnections could drive coordinated facet junction motion. These findings emphasize that both local and longer-range, collective interactions are important to understanding irradiation-induced interfacial evolution.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

Elucidating Abnormal Grain Growth in Thermomagnetic Processed Materials with Transfer Learning and Reinforcement Learning

The goal of this research program is to establish the mechanism governing local grain boundary motion, which is needed to design and process desirable microstructures for better performance, by identifying the relative contributions of grain boundary (GB) energy and mobility to grain growth. Classical models for grain growth assume that the primary mechanism for reducing the total interfacial energy is area reduction and that GB restructuring is not significant. This assumption implies that grain growth is locally driven by curvature. However, recent experimental observations using new non-destructive 3D x-ray diffraction microscopy techniques (3D-XRM) reveal that classic descriptors (i.e., curvature, number of neighbors, grain size) do not predict real grain growth. Instead, local GB motion appears to be governed by its energy relative to its neighbors such that low-energy boundaries replace those of higher energy. However, simulations that incorporate GB energy anisotropy still fail to reproduce these observations. These discrepancies suggest that the common assumption for grain growth theory must be re-examined to predict and, thus, control microstructure evolution in real polycrystals. A significant challenge to testing this assumption is due to anisotropic GB mobility. Mobility may cause abnormal grain growth or affect the final grain shapes or growth rate but its true contributions are unknown because it is difficult to measure. For example, observations in Fe have found that grains associated with high energy and high mobility boundaries tend to experience abnormal grain growth, whereas abnormal grain growth is associated with low energy and high mobility boundaries in alumina. As mobility and energy both control GB motion, it is challenging to isolate the local driving forces necessary to test the common assumption that the primary mechanism is area reduction. The novelty of this work is the use of machine learning tools to capture GB mobility and energy from 3D-XRM measurements in polycrystals to test the common assumption used in grain growth models. Machine learning can capture high-order correlations in dynamic systems like those found in the evolving GB topology. The PIs have developed a physics-regularized interpretable machine learning microstructure evolution (PRIMME) model that accurately replicates the grain growth behavior of its trained data set.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Creep and failure at metal-oxide interfaces

Small-scale bicrystal creep experiments were performed on contacts formed via in situ high-temperature diffusion bonding of metal-oxide interfaces including Ag-ZrO 2 , Pd-ZrO 2 , Pt-ZrO 2 , and Ag-high entropy oxide. This work characterizes deformation and failure at metal-oxide interfaces during mechanical loading. Interfacial sliding can be activated easily, while tensile interfacial creep was not observed at any condition of stress or temperature measured. Plastic strain, instead, localizes within the metal under tensile loading. A variety of mechanisms for plastic strain occur in the metal including lattice dislocation-mediated plasticity, twinning, low-angle grain boundary formation, and low-angle grain boundary creep. Surface and low-angle grain boundary diffusion occur under conditions where no metal-oxide tensile creep is observed, highlighting the significant differences in their interfacial mechanical response. High-temperature interfacial failure occurs when the mean curvature at the contact neck is approximately zero and the applied stresses comparable to brittle fracture stresses. The brittle fracture stresses were measured to be σ ƒ = 180 ± 90 MPa at the Ag-ZrO 2 interface at 225 °C, σ ƒ = 460 ± 160 MPa at the Pd-ZrO 2 interface at 680 °C, and σ ƒ = 640 ± 440 MPa at the Pt-ZrO 2 interface at 1010 °C.

Creep↗

DOE OSTI2020

Multi-scale microstructural investigation of a laser 3D printed Ni-based superalloy

The heterogeneous microstructure of a laser 3D printed Ni-based superalloy was examined at multiple length scales. The sub-millimeter-sized columnar crystal grains are composed of micron-sized cellular colonies. The crystal grains grow in epitaxy with the substrate under the large temperature gradient and high cooling rate. The cell boundaries, decorated with γ/γ' eutectics, μ-phase precipitates and high density of dislocations, show enrichment of γ' forming elements and low-angle misorientations. Dislocations trapped in the intra-cellular regions are characterized as statistically stored dislocations with no detectable contribution to lattice curvature, and are the results of the interaction between dislocations and γ' precipitates.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Grain boundary metastability controls irradiation resistance in nanocrystalline metals

Grain boundaries (GBs) in polycrystalline materials are powerful sinks for irradiation defects. While standard theories assume that a GB’s efficiency as a sink is defined solely by its character before irradiation, recent evidence conclusively shows that the irradiation sink efficiency is a highly dynamic property controlled by the intrinsic metastability of GBs under far-from-equilibrium irradiation conditions. In this paper, we reveal that the denuded (i.e., defect-free) zone, typically the signature of a strong sink, can collapse as irradiation damage accumulates. We propose a radiation damage evolution model that captures this behavior based on the emergence of a series of irradiation defect-enabled metastable GB microstate changes that dynamically alter the ability of the GB to absorb further damage. We show that these microstate changes control further defect absorption and give rise to the formation of a defect network that manifests itself as a net Nye-tensor signal detectable via lattice curvature experiments.

36 MATERIALS SCIENCE↗