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72 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Misfit dislocation gettering by substrate pit-patterning in SiGe films on Si(001)

We show that suitable pit-patterning of a Si(001) substrate can strongly influence the nucleation and the propagation of dislocations during epitaxial deposition of Si-rich Si{sub 1-x}Ge{sub x} alloys, preferentially gettering misfit segments along pit rows. In particular, for a 250 nm layer deposited by molecular beam epitaxy at x{sub Ge} = 15%, extended film regions appear free of dislocations, by atomic force microscopy, as confirmed by transmission electron microscopy sampling. This result is quite general, as explained by dislocation dynamics simulations, which reveal the key role of the inhomogeneous distribution in stress produced by the pit-patterning.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A coupled vacancy diffusion-dislocation dynamics model for the climb-glide motion of jogged screw dislocations

Here, we develop a novel model to study the climb/glide motion of jogged screw dislocations within the discrete dislocation dynamics (DDD) framework. We present results for the dependence of the climb velocity on the applied stress and on the jog size and distribution statistics. We show that the model predictions are consistent with experimental data in both γ-TiAl and Zircaloy-4. The ranges of the applied stress and jog spacing that determine the dominance of one of three dislocation mechanisms are identified. These are the jog dragging, dipole dragging, and dipole bypass mechanisms, respectively. The overall dislocation motion in the jog dragging regime is composed of glide of screw segments and climb of jogs, controlling the plastic strain and the creep rate, respectively. Based on current simulations and on a detailed examination of the predicted jog heights compared to experiments, we advance the hypothesis that a combination of jog dragging and dipole bypass mechanisms is necessary to reproduce the high creep rate observed in some experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Automated Quantitative Analysis of Extended Irradiation Defects - Dislocations, Voids and Precipitates in Neutron Irradiated HT-9 Steel

Structural alloys that make up the core components of nuclear reactors are exposed to radiation that can substantially alter the microstructure and mechanical properties of the material. Irradiation can cause the formation of extended defects including dislocation line and loops, voids and various types of precipitates. To understand the irradiation effects, it is critical to characterize these defects individually and collectively to quantify how they evolve throughout irradiation stages. Transmission electron microscopy (TEM) is a standard tool for providing extensive size, number density and spatial distribution of extended irradiation defects, however, manual measurement of defect size and number density requires time-intensive effort to analyze enough defects that provide a statistically meaningful result and are prone to errors of subjectivity. In this work, we developed a set of MATLAB algorithms offering robust and automated identification and quantification of extended irradiation defects like dislocation lines, voids and precipitates commonly observed in neutron irradiated cladding alloys [1]. Using a neutron-irradiated HT-9 martensitic alloy irradiated at 412°C to 111.8 dpa, we demonstrate the capability of these algorithms for quantitative defect analysis. Figure 1 presents defect images of the HT-9 using an advanced diffraction contrast imaging scanning transmission electron microscopy (DCI STEM) that suppresses bend contours and provides better defect contrast compared to conventional TEM [2]. The first step of defect analysis is defect identification, a process that can be digitally achieved by contrast thresholding (for simple defect contrast) and by machine learning computer vision for defect semantic segmentation [3]. Here, labeled binary defect images (Figures 2a and 2c) were used. For dislocation density quantification, we employed an optimized circular-grid intersection method first introduced by Dr. John Steeds [4]. This method is shown in Figures 2a and 2b, where the number of intersections of dislocation lines with circular traces was measured. This produces an unbiased sampling of dislocation lines, regardless of their orientation. This process was optimized with automated digital intersection number and grid length registration. Interestingly, it was found that a relatively large number of circles in a set circular gird is was needed to produce an invariant result (Figure 2b), with a low systematic measurement error. This demonstrates the main advantage of computer-based defect analysis, in performing repetitive operations quickly with a reduced systematic error. For the quantitative analysis of voids and precipitates a challenge encountered with automated defect analysis is feature overlap, particularly when the density of voids/precipitates is high. To mitigate this problem, as shown in Figure 2d, we modified the popular circular Hough transformation and treated ‘circular shape’ as the particle descriptor for voids/precipitates, efficiently resolving the overlapping particles. In summary, this automated digital quantification together with machine learning enabled defect identification [3] opens new opportunities for standardizing the characterization workflow for quantitative analysis of extended irradiation defects.

Sainju, Rajat↗
DOE OSTI2018

Quantification of complex-phase steel microstructure by using combined EBSD and EPMA measurements

Highlights: • In CP800 steel, bainite is the dominant phase with a typical lath (width 300 nm) structure and cementite precipitates. • Martensite is dispersed as small islands and only a few narrowed martensite bands are observed which has been induced by annealing process of cold rolled sheet. • The precise carbon content is measured in bainite and martensite utilizing EPMA line scans, which is around 0.2 wt% and 0.4 wt%, respectively. • Digitalization of the microstructure for CP800 is achieved by combining EBSD and EPMA techniques. • The final constituent map consists of plenty of microstructural features including topography, crystal structures, orientations and elemental distribution. - Abstract: We combined electron backscatter diffraction (EBSD) and electron probe microanalysis (EPMA) techniques to characterize the microstructure of industrial produced complex-phase CP800 steel. First, three major constituents (ferrite, martensite and bainite) are characterized. Then, transformation-induced dislocation zones in ferrite and bainitic regions consisting of different sub-structures are quantified and segmented. A final digitalized component map including plenty of microstructural features including crystal structures, orientations and elemental distribution are successfully achieved. The precise carbon content is measured in bainite and martensite utilizing EPMA line scans, which is around 0.2 wt% and 0.4 wt%, respectively. In the bainite phase of CP800, a typical Bagaryatski orientation relationship between cementite and lath-like bainitic ferrite is revealed based on the select diffraction patterns of transmission electron microscopy measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Microstructure of Neutron-Irradiated Al 3 Hf-Al Thermal Neutron Absorber Materials

A thermal neutron-absorbing metal matrix composite (MMC) comprised of Al 3 Hf particles in an aluminum matrix was developed to filter out thermal neutrons and create a fast flux environment for material testing in a mixed-spectrum nuclear reactor. Intermetallic Al 3 Hf particles capture thermal neutrons and are embedded in a highly conductive aluminum matrix that provides conductive cooling of the heat generated due to thermal neutron capture by the hafnium. These Al 3 Hf-Al MMCs were fabricated using powder metallurgy via hot pressing. The specimens were neutron-irradiated to between 1.12 and 5.38 dpa and temperatures ranging from 286 °C to 400 °C. The post-irradiation examination included microstructure characterization using transmission electron microscopy (TEM) and energy-dispersive X-ray spectroscopy. This study reports the microstructural observations of four irradiated samples and one unirradiated control sample. All the samples showed the presence of oxide at the particle–matrix interface. The irradiated specimens revealed needle-like structures that extended from the surface of the Al 3 Hf particles into the Al matrix. An automated segmentation tool was implemented based on a YOLO11 computer vision-based approach to identify dislocation lines and loops in TEM images of the irradiated Al-Al 3 Hf MMCs. This work provides insight into the microstructural stability of Al 3 Hf-Al MMCs under irradiation, supporting their consideration as a novel neutron absorber that enables advanced spectral tailoring.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Generalizable Image Segmentation for Microstructure Characterization Through Integrated SEM and EBSD Analysis

We demonstrate generalizable semantic segmentation using minimal ground truth data. Correlated scanning electron microscopy (SEM) images and electron backscatter diffraction (EBSD) measurements of frictionstir processed 316L stainless steel plates were used to train deep learning models for grain boundary segmentation. Secondary electron (SE) imaging taken at an accelerating voltage of 10 keV correlated to EBSD-derived grain boundaries produced the best performing model. Notably, an ensemble of three models trained on a single SE image produced accurate segmentation over a series of BSE images of samples manufactured under different processing parameters, with a resultant mean absolute error in grain size of 0.34 µm. The striking generalizability of the models likely results from the similar escape depths of the SE training input and the EBSD training output and the reduced probability of dislocation artifacts appearing in the image. This finding highlights the importance of considering the physical principles behind imaging in the development of robust segmentation models for microstructure characterization.

Taufique, Mohammad Fuad Nur↗
DOE OSTI2016

Current Status of the Quality of 4H-SiC Substrates and Epilayers for Power Device Applications

ABSTRACT Interfacial dislocations (IDs) and half-loop arrays (HLAs) present in the epilayers of 4H-SiC crystal are known to have a deleterious effect on device performance. Synchrotron X-ray Topography studies carried out on n-type 4H-SiC offcut wafers before and after epitaxial growth show that in many cases BPD segments in the substrate are responsible for creating IDs and HLAs during CVD growth. This paper reviews the behaviors of BPDs in the substrate during the epitaxial growth in different cases: (1) screw-oriented BPD segments intersecting the surface replicate directly through the interface during the epitaxial growth and take part in stress relaxation process by creating IDs and HLAs (Matthews-Blakeslee model [1] ); (2) non-screw oriented BPD half loop intersecting the surface glides towards and replicates through the interface, while the intersection points convert to threading edge dislocations (TEDs) and pin the half loop, leaving straight screw segments in the epilayer and then create IDs and HLAs; (3) edge oriented short BPD segments well below the surface get dragged towards the interface during epitaxial growth, leaving two long screw segments in their wake, some of which replicate through the interface and create IDs and HLAs. The driving force for the BPDs to glide toward the interface is thermal stress and driving force for the relaxation process to occur is the lattice parameter difference at growth temperature which results from the doping concentration difference between the substrate and epilayer.

Dudley, M.↗
DOE OSTI2016

Size effect, critical resolved shear stress, stacking fault energy, and solid solution strengthening in the CrMnFeCoNi high-entropy alloy

High-entropy alloys (HEAs) comprise a novel class of scientifically and technologically interesting materials. Among these, equatomic CrMnFeCoNi with the face-centered cubic (FCC) structure is noteworthy because its ductility and strength increase with decreasing temperature while maintaining outstanding fracture toughness at cryogenic temperatures. Here we report for the first time by single crystal micropillar compression that its bulk room temperature critical resolved shear stress (CRSS) is ~33–43MPa, ~10 times higher than that of pure nickel. CRSS depends on pillar size with an inverse power-law scaling exponent of –0.63 independent of orientation. Planar ½<110>{111} dislocations dissociate into Shockley partials whose separations range from ~3.5–4.5nm near the screw orientation to ~5–8nm near the edge, yielding a stacking fault energy of 30±5mJ/m2. Dislocations are smoothly curved without any preferred line orientation indicating no significant anisotropy in mobilities of edge and screw segments. The shear-modulus-normalized CRSS of the HEA is not exceptionally high compared to those of certain concentrated binary FCC solid solutions. Its rough magnitude calculated using the Fleischer/Labusch models corresponds to that of a hypothetical binary with the elastic constants of our HEA, solute concentrations of 20–50 at.%, and atomic size misfit of ~4%.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Tandem Microwire Solar Cells for Flexible High Efficiency Low Cost Photovoltaics

This project has developed components of a waferless, flexible, low-cost tandem multijunction III-V/Si microwire array solar cell technology which combines the efficiency of wafered III-V photovoltaic technologies with the process designed to meet the Sunshot object. The project focused on design of lattice-matched GaAsP/SiGe two junction cell design and lattice-mismatched GaInP/Si tandem cell design. Combined electromagnetic simulation/device physics models using realistic microwire tandem structures were developed that predict >22% conversion efficiency for known material parameters, such as tunnel junction structure, window layer structure, absorber lifetimes and optical absorption and these model indicate a clear path to 30% efficiency for high quality III-V heterostructures. SiGe microwire arrays were synthesized via Cu-catalyzed vapor-liquid-solid (VLS) growth with inexpensive chlorosilane and chlorogermance precursors in an atmospheric pressure reactor. SiGe alloy composition in microwires was found to be limited to a maximum of 12% Ge incorporation during chlorogermane growth, due to the melting of the alloy near the solidus composition. Lattice mismatched InGaP double heterostructures were grown by selective epitaxy with a thermal oxide mask on Si microwire substrates using metallorganic vapor phase epitaxy. Transmission electron microscopy (TEM) analysis confirms the growth of individual step graded layers and a high density of defects near the wire/III-V interface. Selective epitaxy was initiated with a low temperature nucleation scheme under “atomic layer epitaxy” or “flow mediated epitaxy” conditions whereby the Ga and P containing precursors are alternately introduced into the reactor to promote layer-bylayer growth. In parallel to our efforts on conformal GaInP heteroepitaxy on selectively masked Si microwires, we explored direct, axial growth of GaAs on Si wire arrays as another route to a tandem junction architecture. We proposed axial, lattice-mismatched growth of a GaAs segment that extrude out of a Si wire via a self-aligned SiO 2 hollow cylindrical mask. With this growth strategy, misfit dislocations that would normally form at the GaAs/Si interface during thin film epitaxy may bend over to and thus terminate at the sidewall of the SiO 2 tube. A reactive-ion etching technique was employed 1) to remove Si to form a hollow, self-aligned SiO 2 cylindrical tube as a growth template for GaAs epitaxy using a vertical, showerhead, low-pressure metal-organic chemical-vapor deposition reactor that was operated at 0.1 atm. Successful epitaxy of axial GaAs wires on non-polar, <111>-oriented Si wire substrates was found at temperatures of ~850C. This and the other III-V/Si heterojunction wire synthesis strategies described here are promising approaches to realize future III-V/Si tandem solar cell designs.

14 SOLAR ENERGY↗
DOE OSTI2017

Peculiarities of dislocation motion in aluminum with allowance for the Peierls relief in the presence of ultrasound

The effect of ultrasound on motion of the Frenkel–Kontorova dislocations in aluminum has been studied with inclusion of the Peierls relief. A dislocation moves at a variable rate when overcoming the Peierls barrier. The dislocation mean free path is changed under action of ultrasound at various frequencies comparable to the dislocation transition time to a neighboring valley. The stress–strain dependences have been obtained for high and low strain rates. In both the cases, a disordering takes place; however, the disordering rates and characters are different. At the resonance frequency, the strain resistance decreases, the hardening stage is shortened and the disordering stage is elongated. The dependence of the coefficient of hardening on coordinate has three segments different in characters. The coefficient of hardening decreases at the resonance frequency.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Statistics of internal stress fluctuations in dislocated crystals and relevance to density-based dislocation dynamics models

A statistical analysis of internal stress fluctuations, defined as the difference between the local mean stress and stress on dislocations, is presented for deforming crystals with 3D discrete dislocation systems. Dislocation realizations are generated using dislocation dynamics simulations and the associated stress field is computed as a superposition of a regularized stress field of dislocation lines within the domain of the solution and a complementary stress field computed via a finite-element boundary value problem. The internal stress fluctuations of interest are defined by an ensemble of the difference between the stress on dislocation lines and the local mean field stress in the crystal. The latter is established in a piecewise fashion over small voxels in the crystal thus allowing the difference between the local average stress and stress on segments to be easily estimated. The results show that the Schmid stress (resolved shear stress) and Escaig stress fluctuations on various slip systems sampled over a random set of points follow a Cauchy (Lorentz) distribution at all strain levels, with the amplitude and width of the distribution being dependent on the strain. Finally, the implications of the Schmid and Escaig internal stress fluctuations are discussed from the points of view of dislocation cross-slip and the dislocation motion in continuum dislocation dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Decoding the interstitial/vacancy nature of dislocation loops with their morphological fingerprints in face-centered cubic structure

Dislocation loops are critical defects inducing detrimental effects like embrittlement and swelling in materials under irradiation. Distinguishing their nature (interstitial- or vacancy-type) is a long-standing challenge with great implications for understanding radiation damage. Here, we demonstrate that the morphology of radiation-induced Frank loops can unveil their nature in face-centered cubic (fcc) structure: Circular loops are interstitial-type in all fcc materials, while segmented loops are vacancy-type in high stacking fault energy (SFE) alloys but varied-type in low SFE and high-entropy alloys. The polygonal shape is attributed to the dissociation of an a 0 /3<111> dislocation into an a 0 /6<112> Shockley partial and an a 0 /6<110> stair-rod dislocation. The dissociation of vacancy loops is energetically favorable, whereas interstitial loops require external stimuli to promote dislocation propagation. This “morphology-nature” correlation not only highlights the asymmetry of vacancy/interstitial loops but also offers an efficient way to distinguish loop nature for a wide range of materials.

Ma, Kan [City Univ. of Hong Kong, Kowloon (Hong Ko↗
DOE OSTI2023

Automated extraction of interfacial dislocations and disconnections from atomistic data

Here we introduce Interfacial Line Defect Analysis (ILDA), a method for identifying and extracting interfacial dislocations and disconnections with little-to-no input from the user on the nature of the interface. By simply providing the orientations and coherency strains for the crystals in a coherent reference state of the interface, ILDA provides exact Burgers vectors. Alternatively, these orientations and strains can be estimated using local atomic deformation gradients, making ILDA fully automated and providing estimated Burgers vectors. ILDA also determines the step height associated with each defect line segment, in case the associated defect is a disconnection. The heart of the method is the identification of atoms residing at co-incidence sites between the two crystals and the construction of a surface mesh connecting these sites that is used to compose Burgers circuits and insert defect line segments. We demonstrate the performance of ILDA in two test cases: a twist grain boundary and a phase boundary.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Computer vision models and advanced TEM imaging for microstructures of irradiated AM316 stainless steels

Advancements were made in automating microscopy-based material characterization, particularly in studying irradiation effects on additively manufactured (AM) materials using machine learning (ML) and computer vision (CV). These automation efforts address the challenges of analyzing complex microstructures, accelerating the detection of irradiation-induced defects. Two CV models were developed at Argonne National Laboratory (ANL) to enhance transmission electron microscopy (TEM) analysis of irradiated AM 316 stainless steel. The first model focused on the detection of irradiation-induced dislocation loops, which contribute to material hardening and embrittlement. These loops, categorized as faulted or perfect, were automatically detected and classified using a Mask R-CNN model trained on TEM images from both in-situ and ex-situ ion irradiation experiments. The model achieved high accuracy, with precision, recall, and F1 scores of 0.839, 0.734, and 0.776, respectively, demonstrating its effectiveness in analyzing dislocation loops in irradiated AM materials. The second CV model was developed to analyze the size and wall thickness of dislocation cells in laser powder bed fusion (LPBF) 316 stainless steel. Using a U-Net++ architecture with EfficientNet as the encoder, the model was trained on TEM images to segment and measure cell size and wall thickness.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Utilizing a Dynamic Segmentation Convolutional Neural Network for Microstructure Analysis of Additively Manufactured Superalloy 718

Additive manufacturing (AM) is revolutionizing almost all industries through the production of intricate geometries previously prohibited by cost or machinability. Ni-based superalloys form a primary alloy class for high temperature applications in the petrochemical, aerospace, and nuclear industries because of their intrinsic resistance to creep and the ability to heat treat the superalloy for high strength. Despite these attractive properties, the extreme work hardening of Ni-based superalloys makes traditional manufacturing of complex shapes difficult and thus, these alloys are an attractive target for AM. Superalloy 718 was chosen as an example superalloy because of the wide variety of precipitates that can form within its composition space from the repetitive heating and cooling cycles of the AM process. The precipitates and other microstructure features, such as grain boundaries and dislocations, will dictate the mechanical properties and thus, there is an extensive challenge to characterize the size, number density, composition, and volume fraction of each microstructural feature from AM fabrication using analytical electron microscopy. This work focused on the application of a pixel-wise classification machine learning (ML) model called a dynamic segmentation convolutional neural network (DSCNN) to identify the microstructural features of an as-fabricated additively manufactured superalloy 718.

Taller, Stephen↗
DOE OSTI2017

A microstructure sensitive grain boundary sliding and slip based constitutive model for machining of $\mathrm{Ti}$-$\mathrm{6Al}$-$\mathrm{4V}$

We report a composite dual phase internal state variable constitutive model was developed for Ti-6Al-4V. The proposed model includes diffusion assisted grain boundary sliding based physics in addition to a traditional slip-based plasticity. Influence of microstructure on the flow stress is introduced via dislocation density and mean grain size internal state variables. The dislocation density evolves according to a physics based law that considers dislocation nucleation and annihilation processes. Grain refinement is driven by dynamic recrystallization, which is modeled phenomenologically. The model is calibrated with uniaxial stress–strain data that ranges between quasi-static and dynamic rates across a wide range of temperatures. Validation against machining data shows that the model predicts chip segmentation frequency, machining forces, and tool temperatures reasonably well. The newly introduced grain boundary sliding physics was found to dominate deformation following sufficient grain refinement. This deformation mode provides softening at the constitutive level without the need for invoking damage based softening mechanisms. This physical interpretation is something that has not previously been explored in the machining literature.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Melt-Centrifuged (Bi,Sb) 2 Te 3 : Engineering Microstructure toward High Thermoelectric Efficiency

Microstructure engineering is an effective strategy to reduce lattice thermal conductivity (JG) and enhance the thermoelectric figure of merit (zT). Through a new process based on melt-centrifugation to squeeze out excess eutectic liquid, microstructure modulation is realized to manipulate the formation of dislocations and clean grain boundaries, resulting in a porous network with a platelet structure. In this way, phonon transport is strongly disrupted by a combination of porosity, pore surfaces/junctions, grain boundaries, and lattice dislocations. These collectively result in a ≈60% reduction of JG compared to zone melted ingot, while the charge carriers remain relatively mobile across the liquid-fused grains. This porous mate­rial displays a zT value of 1.2, which is higher than fully dense conventional zone melted ingots and hot pressed (Bi,Sb) 2 Te 3 alloys. A segmented leg of melt-centrifuged Bi 0.5 Sb 1.5 Te 3 and Bi 0.3 Sb 1.7 Te 3 could produce a high device ZT exceeding 1.0 over the whole temperature range of 323-523 K and an efficiency up to 9%. Here, we demonstrate a method for synthe­sizing high-efficiency porous thermoelectric materials through an uncon­ventional melt-centrifugation technique.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Plastic recovery and self-healing in longitudinally twinned SiGe nanowires

This paper reports on plastic recovery and self-healing behavior in longitudinally-twinned and [112] orientated SiGe nanowire (NW) beams when they are subjected to large bending strains. The NW alloys are comprised of lamellar nanotwin platelet(s) sandwiched between two semi-cylindrical twins. The loading curves, which are acquired from atomic force microscope (AFM) based three-point bending tests, reveal the onset of plastic deformation at a characteristic stress threshold, followed by further straining of the NWs. This ductility is attributed to dislocation activity within the semi-cylindrical crystal portions of the NW, which are hypothesized to undergo a combination of elastic and plastic straining. On the other hand, the lamellar nanoplatelets undergo purely elastic stretching. During the unloading process, the release of internal elastic stresses enables dislocation backflow and escape at the surface. As a result, the dislocations are predominantly annihilated and the NW samples evidenced self-healing via plastic recovery even at ultra-large strains, which are estimated using finite-element models at 16.3% in one of the tested devices. Finite element analysis also establishes the independence of the observed nanomechanical behavior on the relative orientation of the load with respect to the nanoplatelet. This first observation of reversible plasticity in the SiGe material system, which is aided by a concurrent evolution of segmented elastic and plastic deformation within its grains during the loading process, presents an important new pathway for mechanical stabilization of technologically important group-IV semiconductor nanomaterials.

36 MATERIALS SCIENCE↗