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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Van der Waals Nanowires with Continuously Variable Interlayer Twist and Twist Homojunctions

Abstract Moiré patterns at van der Waals interfaces between twisted 2D crystals give rise to distinct optoelectronic excitations, as well as, narrowly dispersive bands responsible for correlated electron phenomena. Contrasting with the conventional, mechanically stacked planar twist moirés, recent work shows twisted van der Waals interfaces spontaneously formed in nanowires of layered crystals, where Eshelby twist due to axial screw dislocations stabilizes a chiral structure with small interlayer rotation. Here, the realization of tunable twist in germanium(II) sulfide (GeS) van der Waals nanowires is reported. Tapered nanowires host continuously variable interlayer twist. Homojunctions between dislocated (chiral) and defect‐free (achiral) segments are obtained by triggering the emission of axial dislocations during growth. Measurements across such junctions, implemented here using local absorption and luminescence spectroscopy, provide a convenient tool for detecting twist effects. The results identify a versatile system for 3D twistronics, probing moiré physics, and for realizing moiré architectures without equivalent in planar systems.

Sutter, Peter↗
DOE OSTI2015

On the luminescence of freshly introduced a-screw dislocations in low-resistance GaN

Using scanning electron microscopy in the cathodoluminescence mode, it is shown that straight segments of a-screw dislocations introduced by plastic deformation at room temperature into unintentionally doped low-resistance gallium nitride luminesce in the spectral range 3.1–3.2 eV at 70 K. The spectral composition of dislocation luminescence shows a fine doublet structure with a component width of ∼15 meV and splitting of ∼30 meV, accompanied by LO-phonon replicas. Luminescent screw dislocations move upon exposure to an electron beam and at low temperatures, but retain immobility for a long time without external excitation. Optical transitions involving the quantum-well states of a stacking fault in a split-dislocation core are considered to be the most probable mechanism of the observed phenomenon.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Effect of heavy ion irradiation on microstructural evolution in CF8 cast austenitic stainless steel

The microstructural evolution in ferrite and austenitic in cast austenitic stainless steel (CASS) CF8, as received or thermally aged at 400 °C for 10,000 h, was followed under TEM with in situ irradiation of 1 MeV Kr ions at 300 and 350 °C to a fluence of 1.9 × 10 15 ions/cm 2 (~3 dpa) at the IVEM-Tandem Facility. For the unaged CF8, the irradiation-induced dislocation loops appeared at a much lower dose in the austenite than in the ferrite. At the end dose, the austenite formed a well-developed dislocation network microstructure, while the ferrite exhibited an extended dislocation structure as line segments. Compared to the unaged CF8, the aged specimen appeared to have lower rate of damage accumulation. The rate of microstructural evolution under irradiation in the ferrite was significantly lower in the aged specimen than in the unaged. Finally, we attributed this difference to the different initial microstructures in the unaged and aged specimens, which implies that thermal aging and irradiation are not independent but interconnected damage processes.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Chirality and dislocation effects in single nanostructures probed by whispering gallery modes

Nanostructures such as nanoribbons and -wires are of interest as components for building integrated photonic systems, especially if their basic functionality as dielectric waveguides can be extended by chiroptical phenomena or modifications of their optoelectronic properties by extended defects, such as dislocations. However, conventional optical measurements typically require monodisperse (and chiral) ensembles, and identifying emerging chiral optical activity or dislocation effects in single nanostructures has remained an unmet challenge. Here we show that whispering gallery modes can probe chirality and dislocation effects in single nanowires. Wires of the van der Waals semiconductor germanium(II) sulfide (GeS), obtained by vapor–liquid–solid growth, invariably form as growth spirals around a single screw dislocation that gives rise to a chiral structure and can modify the electronic properties. Cathodoluminescence spectroscopy on single tapered GeS nanowires containing joined dislocated and defect-free segments, augmented by numerical simulations and ab-initio calculations, identifies chiral whispering gallery modes as well as a pronounced modulation of the electronic structure attributed to the screw dislocation. Further, our results establish chiral light-matter interactions and dislocation-induced electronic modifications in single nanostructures, paving the way for their application in multifunctional photonic architectures.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Impact of stress relaxation in GaAsSb cladding layers on quantum dot creation in InAs/GaAsSb structures grown on GaAs (001)

We describe InAs quantum dot creation in InAs/GaAsSb barrier structures grown on GaAs (001) wafers by molecular beam epitaxy. The structures consist of 20-nm-thick GaAsSb barrier layers with Sb content of 8%, 13%, 15%, 16%, and 37% enclosing 2 monolayers of self-assembled InAs quantum dots. Transmission electron microscopy and X-ray diffraction results indicate the onset of relaxation of the GaAsSb layers at around 15% Sb content with intersected 60° dislocation semi-loops, and edge segments created within the volume of the epitaxial structures. 38% relaxation of initial elastic stress is seen for 37% Sb content, accompanied by the creation of a dense net of dislocations. The degradation of In surface migration by these dislocation trenches is so severe that quantum dot formation is completely suppressed. The results highlight the importance of understanding defect formation during stress relaxation for quantum dot structures particularly those with larger numbers of InAs quantum-dot layers, such as those proposed for realizing an intermediate band material.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Prismatic-to-basal plastic slip transition in zirconium

Here, we model three-dimensional dislocation ensembles in Zr pillars using newly developed mobility laws for dislocations on prismatic and basal planes. The effects of the loading orientation and temperature on the micro-scale mechanical response of single crystals are systematically explored. Easy dislocation glide is observed on prismatic planes, while hard glide occurs on basal planes. By selection of sample temperature and loading orientation, we show that the transition from prismatic to basal glide of dislocation ensembles can be controlled. We also show that the presence of dislocation cross-slip strongly promotes prismatic glide as a result of prismatic/basal cross-slip energy asymmetry. Cross-slip does not alter the occurrence of plastic slip transition but only induces a shift towards higher temperatures. The preponderance of plastic slip on basal or prismatic planes is found to be mediated by a transitional dislocation, which is composed of glissile segments on parallel prismatic planes connected by glissile super-jogs on basal planes. These findings provide a mechanistic understanding of experiments and highlight the significance of transitional prismatic-basal dislocations on the macroscopic characteristics of plasticity in HCP crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Dislocation Networks and the Microstructural Origin of Strain Hardening

In this paper, when metals plastically deform, the density of line defects called dislocations increases and the microstructure is continuously refined, leading to the strain hardening behavior. Using discrete dislocation dynamics simulations, we demonstrate the fundamental role of junction formation in connecting dislocation microstructure evolution and strain hardening in face-centered cubic (fcc) Cu. The dislocation network formed consists of line segments whose lengths closely follow an exponential distribution. This exponential distribution is a consequence of junction formation, which can be modeled as a one-dimensional Poisson process. According to the exponential distribution, two non-dimensional parameters control microstructure evolution, with the hardening rate dictated by the rate of stable junction formation. Among the types of junctions in fcc crystals, we find that glissile junctions make the dominant contribution to strain hardening.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Dislocation nano-hydrides in nickel: Nucleation, evolution and effects on dislocation behaviors

Nano-hydrides have been predicted to precipitate at the core of edge dislocations in the Ni-H system, a mechanism that may promote hydrogen embrittlement. However, nano-hydride nucleation, growth, and effects on dislocation behavior have seldom been explored. This work combines molecular dynamics grand canonical Monte Carlo (MD-GCMC) simulations and continuum modeling to uncover a wide range of phenomena linked to dislocation nano-hydrides. Simulations reveal that nano-hydrides can be stabilized at dislocation cores with all character angles, including screw segments, due to the hydrostatic stresses around the cores of the Shockley partials. Nano-hydride nucleation takes place in these regions, and growth is dictated by the character angle θ of the perfect dislocation. The equilibrium stacking fault width d eq varies dynamically to increase the local hydrostatic stress field and facilitate the formation of the nano-hydride, forming a constriction-like feature and leading to three distinct behaviors: d eq decreases for θ > 30°, d eq remains unchanged for θ = 30°, and d eq increases for θ < 30°. Remote hydrostatic and Escaig stresses are also shown to influence the nucleation stage, implying stress concentrations such as those ahead of crack tips may facilitate nano-hydride precipitation. Moreover, we identify a new hydrogen-induced 60° dislocation reaction that emits a Shockley partial on a conjugate plane, with potential implications for twin nucleation. Testable predictions from this study are then used to reinterpret previous results from the literature. In conclusion, these findings provide a comprehensive framework to assess nano-hydride formation and evolution at dislocations in nickel and other face-centered cubic metals, with important implications to hydrogen embrittlement.

Dislocations↗
DOE OSTI2016

An online replanning method using warm start optimization and aperture morphing for flattening-filter-free beams

Purpose: In a situation where a couch shift for patient positioning is not preferred or prohibited (e.g., MR-linac), segment aperture morphing (SAM) can address target dislocation and deformation. For IMRT/VMAT with flattening-filter-free (FFF) beams, however, SAM method would lead to an adverse translational dose effect due to the beam unflattening. Here the authors propose a new two-step process to address both the translational effect of FFF beams and the target deformation. Methods: The replanning method consists of an offline and an online step. The offline step is to create a series of preshifted-plans (PSPs) obtained by a so-called “warm start” optimization (starting optimization from the original plan, rather than from scratch) at a series of isocenter shifts. The PSPs all have the same number of segments with very similar shapes, since the warm start optimization only adjusts the MLC positions instead of regenerating them. In the online step, a new plan is obtained by picking the closest PSP or linearly interpolating the MLC positions and the monitor units of the closest PSPs for the shift determined from the image of the day. This two-step process is completely automated and almost instantaneous (no optimization or dose calculation needed). The previously developed SAM algorithm is then applied for daily deformation. The authors tested the method on sample prostate and pancreas cases. Results: The two-step interpolation method can account for the adverse dose effects from FFF beams, while SAM corrects for the target deformation. Plan interpolation method is effective in diminishing the unflat beam effect and may allow reducing the required number of PSPs. The whole process takes the same time as the previously reported SAM process (5–10 min). Conclusions: The new two-step method plus SAM can address both the translation effects of FFF beams and target deformation, and can be executed in full automation except the delineation of target contour required by the SAM process.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

SU-E-J-126: An Online Replanning Method for FFF Beams Without Couch Shift

Purpose: In a situation that couch shift for patient positioning is not preferred or prohibited (e.g., MR-Linac), segment aperture morphing (SAM) can address target dislocation and deformation. For IMRT/VMAT with flattening filter free (FFF) beams, however, SAM method would lead to an adverse translational dose effect due to the beam unflattening. Here we propose a new 2-step process to address both the translational effect of FFF beams and the target deformation. Methods: The replanning method consists of an offline and an online steps. The offline step is to create a series of pre-shifted plans (PSP) obtained by a so called “warm start” optimization (starting optimization from the original plan, rather from scratch) at a series of isocenter shifts with fixed distance (e.g. 2 cm, at x,y,z = 2,0,0 ; 2,2,0 ; 0,2,0; …;− 2,0,0). The PSPs all have the same number of segments with very similar shapes, since the warm-start optimization only adjusts the MLC positions instead of regenerating them. In the online step, a new plan is obtained by linearly interpolating the MLC positions and the monitor units of the closest PSPs for the shift determined from the image of the day. This two-step process is completely automated, and instantaneously fast (no optimization or dose calculation needed). The previously-developed SAM algorithm is then applied for daily deformation. We tested the method on sample prostate and pancreas cases. Results: The two-step interpolation method can account for the adverse dose effects from FFF beams, while SAM corrects for the target deformation. The whole process takes the same time as the previously reported SAM process (5–10 min). Conclusion: The new two-step method plus SAM can address both the translation effects of FFF beams and target deformation, and can be executed in full automation requiring no additional time from the SAM process. This research was supported by Elekta inc. (Crawley, UK)

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

ADVANCED-STEM-BASED DEEP LEARNING FOR SEMANTIC SEGMENTATION OF DEFECTS IN STEELS

In this work, we developed a novel deep convolutional neural network (DCNN) model, called DefectNet, for robust and automated semantic segmentation of three crystallographic defects including line dislocations, precipitates and voids commonly observed in structural metals and alloys. In previous work, we established an experimental protocol for a diffraction contrast imaging scanning transmission electron microscopy (DCI STEM) technique and tailored it specifically for imaging defects in popular iron-based structural alloy. Thus, the DefectNet was trained over a small but high-quality DCI STEM defect image sets of a HT-9 martensitic steel before and after neutron irradiation for 111.8 dpa at 412°C. For the defect quantification that typically takes at least half an hour even for an expert, with a good model the machine learning algorithm can produce more reproducible and reliable quantification in a few seconds. This work demonstrates the feasibility of using deep learning algorithms for fast and accurate defect quantitative analysis.

Machine Learning, Radiation effects, Image analysi↗
DOE OSTI2019

DefectSegNet

DefectSegNet for semantic segmentation of defects in Steels The first and most important step of automating defect analysis is perceptual defect identification. In terms of digital image processing, semantic segmentation best emulates human recognition of defect features – it identifies the crystallographic defects and where they are located in a TEM micrograph. We solved this problem by developing DefectSegNet, a novel hybrid CNN algorithm for robust and automated semantic segmentation of three crystallographic defects, including line dislocations, precipitates and voids, that are commonly observed in structural metals and alloys.

Sainju, Rajat↗
DOE OSTI2019

Deep Learning for Semantic Segmentation of Defects in Advanced STEM Images of Steels

Crystalline materials exhibit long-range ordered lattice unit, within which resides nonperiodic structural features called defects. These crystallographic defects play a vital role in determining the physical and mechanical properties of a wide range of material systems. While computer vision has demonstrated success in recognizing feature patterns in images with well defined contrast, automated identification of nanometer scale crystallographic defects in electron micrographs governed by complex contrast mechanism is still a challenging task. Here, building upon an advanced defect imaging mode that offers high feature clarity, we introduce DefectSegNet - a new convolutional neural network (CNN) architecture that performs semantic segmentation of three common crystallographic defects in structural alloys: dislocation lines, precipitates and voids. Results from supervised training of a small set of high-quality defect images of steels show high pixel-wise accuracy across all three types of defects: 91.60 ± 1.77% on dislocations, 93.39 ± 1.00% on precipitates, and 98.85 ± 0.56% on voids. We discuss the sources of uncertainties in CNN prediction, and the training data in terms of feature density, representation and homogeneity and their effects on deep learning performance. Further defect quantification using DefectSegNet prediction outperforms human expert average, presenting a promising new workflow for fast and statistically meaningful quantification of materials defects.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Simulation of the interaction between an edge dislocation and $\langle$111$\rangle$ interstitial dislocation loops in α-iron

The dependence of the interactions of intermediate-size ½<111> self-interstitial atom (SIA) loops with an edge dislocation on strain rate and temperature was discovered by molecular dynamics (MD) simulations for the interatomic potential derived by Ackland et al. (A97). For low temperatures ($T$ =1 K), the mechanisms of the interactions were in agreement with recent literature. It was demonstrated that a second passing of the dislocation through the loop led to a different mechanism than the one that occurred upon first passing. Since these mechanisms are associated with different SIA loop sizes, and since the loop lost a number of SIAs upon first interaction, it was deduced that the dividing threshold between large and small loops (rendering them strong or weak obstacles, respectively) is at the vicinity of the loop size studied (169 SIAs). For higher temperatures ($T$ = 300 K), the strain rate dependence proved strong: for low strain rates, the dislocation absorbed the loop as a double super-jog almost immediately and continued its glide unimpeded. For a high strain rate, the dislocation was initially pinned due to the formation of an almost sessile segment leading to high critical stress.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Fault geometry inversion and slip distribution of the 2010 M w 7.2 El Mayor-Cucapah earthquake from geodetic data

The 4 April 2010 M w 7.2 El Mayor-Cucapah (EMC) earthquake in Baja, California, and Sonora, Mexico, had primarily right-lateral strike-slip motion and a minor normal-slip component. The surface rupture extended about 120 km in a NW-SE direction, west of the Cerro Prieto fault. We use geodetic measurements including near- to far-field GPS, interferometric synthetic aperture radar (InSAR), and subpixel offset measurements of radar and optical images to characterize the fault slip during the EMC event. We use dislocation inversion methods and determine an optimal nine-segment fault geometry, as well as a subfault slip distribution from the geodetic measurements. With systematic perturbation of the fault dip angles, randomly removing one geodetic data constraint, or different data combinations, we are able to explore the robustness of the inferred slip distribution along fault strike and depth. The model fitting residuals imply contributions of early postseismic deformation to the InSAR measurements as well as lateral heterogeneity in the crustal elastic structure between the Peninsular Ranges and the Salton Trough. We also find that with incorporation of near-field geodetic data and finer fault patch size, the shallow slip deficit is reduced in the EMC event by reductions in the level of smoothing. Finally, these results show that the outcomes of coseismic inversions can vary greatly depending on model parameterization and methodology.

58 GEOSCIENCES↗
DOE OSTI2019

Sink strength and dislocation bias of three-dimensional microstructures

Irradiation induces significant changes in the microstructure of structural materials, many of which are driven by the preferential capture of point defects at particular sinks, such as dislocations. To quantify the kinetics of defect absorption at sinks, theoretical models of radiation damage generally rely on the concept of sink strength. However, analytical approaches to estimating the sink strength of dislocations rely, in turn, on a series of geometrical assumptions, idealizing the dislocation network as a series of infinite straight dislocations or isolated loops, often with artificial boundary conditions. In this paper, we use a recently developed technique to quantify point defect capture in three-dimensional dislocation networks. We integrate this technique with discrete dislocation dynamics to analyze the sink strengths of realistic dislocation microstructures consisting of a mixture of edge, screw, and junction segments, complete with an accurate description of the strain fields these microstructures produce and the resultant energetic interactions experienced by point defects. Furthermore, we show that the effective kinetics for absorbing point defects can vary significantly with the arrangement of the microstructure with a strong dependence on the structure and character of its dislocation content and introduce a surrogate model for sink strength which incorporates these effects.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Elastic interaction-induced anisotropic growth of dislocation loop arrays

The elastic interactions and reactions of dislocations lead to the formation of complex dislocation substructures, which is critical to the strain hardening and fatigue failure. Phase field dislocation dynamics simulations are conducted as a first step to understand the elastic interactions between dislocation loops. When the interloop spacing is small, the elastic interactions with neighboring loops become strong, rendering the edge segments strongly pinned, while allowing for the screw segments to propagate more easily. The interactions are found to result in an anisotropic stress distribution around the dislocation loops, leading to the formation of arrays of long, straight edge dislocations that could act as barriers to subsequent slip. Furthermore, the effect of initial loop size and applied strain rate on the elastic interaction-induced anisotropic pinning effect is investigated and discussed. Furthermore, the results are important for coarse-graining dislocation substructures formation into continuum level models of deformation in crystalline solids.

36 MATERIALS SCIENCE↗