Search NASA⌕ Search

SEARCH · Search NASA

Results for “Dislocation structures”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 325 records · Page 18

Enhancing Cluster Identification in Atom Probe Tomography Data Using Transfer Learning

Atom probe tomography (APT) has enabled the direct visualization of solute clusters, providing valuable insights into material structures. This clustering is crucial for understanding the nanoscale composition and behavior of materials, which can significantly influence their mechanical and physical properties. However, the widely used clustering methods in the APT community face challenges such as subjective parametric selection and limited applicability, particularly in dealing with overlapping clusters, nested clusters, and artifacts across different scales, such as precipitates and dislocations. To address these challenges, we present a framework based on density-based cluster analysis that aims to be less dependent on user input, reproducible, and robust.

Density-based clustering↗

In situ irradiation of spent nuclear fuels

To improve the economics of commercial nuclear reactors, nuclear vendors and utilities are seeking approval for increased burnup usage of the existing nuclear fleet. This is especially critical for meeting the clean energy initiative by the United States Government, Department of Energy (DOE). However, one of the key challenges the nuclear industry faces in this regard is that the regions exposed to high burnup and low temperatures exhibit a fine-grained microstructure with large bubbles known as high-burnup structure (HBS) [1]. The formation of HBS has been correlated to the diminished performance of the reactor, as well as fuel fragmentation and pulverization during transient and accidental conditions [2]. Therefore, it is paramount to understand the mechanisms for HBS formation along with its impact on the properties and performance of nuclear fuels. While existing programs, such as Nuclear Energy Advanced Modeling and Simulation (NEAMS) and Advanced Fuel Campaign (AFC) are focusing on evaluating the performance impact of HBS, the physical mechanisms contributing to HBS formation are still not fully understood. In addition, having predictive capabilities and sound understanding of the microstructural evolution of nuclear fuel is essential for accelerated development, qualification, and deployment of new nuclear materials and novel reactor designs for advanced nuclear reactors. There is a lack of consensus among researchers regarding the mechanisms leading to such restructuring observed in HBS. Grain subdivision due to polygonization versus recrystallization, continuous versus discrete recrystallization occurring in tandem or conjunction, etc., have been proposed and debated. In general, it is hypothesized that defect accumulation and dislocation interaction within the grains cause the realignment of dislocations into grain boundaries, leading to the new subgrain formation, which over time transforms into new grains. However, due to the lack of transient data, the importance of fission rate, irradiation, thermal, and stress history of the fuel on the restructuring could not be assessed. In situ microstructural evolution under various irradiation conditions is desired to bridge this gap. Alternatively, phase-field-based models have been developed to capture HBS formation via discrete recrystallization utilizing the classical nucleation approach [3–5]. However, in these models, the grain nucleation criteria are often defined based on empirical relations for burnup and fission gas density leading to dislocation density change. A mechanistic approach to capture the dislocation interaction with the microstructural features leading to grain subdivision is lacking.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Structural defects in crystalline silicon

The basic photovoltaic properties of a given crystalline silicon specimen seem to be governed by density and nature of two to three dimensional lattice defects. These are mainly generated by primary growth conditions as grain boundaries of more or less intrinsic character or second phase precipitates from supersaturated solutions of carbon or oxygen. Considerably high values of both solubility and diffusivity in connection with their abundance in common refractory material systems account for the predominance of the two particular elements. Unsaturated dislocations of different types very often can be seen as a consequence of the existence of more dimensional defects as described initially. The final performance of a solar cell is dependent of the concentration and distribution of recombination active centers in the different regions of this device. Typical representatives are fast diffusing transition metals in form of either single atoms or simple complexes. Their avoidance, annihilation, or removal is of great concern in different fields of electronic materials development.

Sirtl, E.↗

Roadrunner

SAND2026-17073O Roadrunner software provides a comprehensive platform for simulating the mechanical behavior of crystalline materials under various loading conditions, allowing users to investigate the effects of dislocation slip hardening and damage evolution. Developed as a fork of the Multiphysics Object Oriented Simulation Environment (MOOSE) software from Idaho National Laboratory, Roadrunner is optimized for high-performance computing and can simulate large-scale problems, enabling researchers to explore complex scenarios. Its applications include material design and optimization in aerospace and automotive industries, investigation of failure mechanisms in structural materials, and development of predictive models for crystalline materials under various loading conditions. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Lim, Hojun [Sandia National Lab. (SNL-CA), Livermo↗

Nucleation and Crystallization of Globular Proteins: What we Know and What is Missing

Recently. much progress has been made in understanding the nucleation and crystallization of globular proteins, including the formation of compositional and structural crystal defects, Insight into the interactions of (screened) protein macro-ions in solution, obtained from light scattering, small angle X-ray scattering and osmotic pressure studies. can guide the search for crystallization conditions. These studies show that the nucleation of globular proteins is governed by the same principles as that of small molecules. However, failure to account for direct and indirect (hydrodynamic) protein interactions in the solutions results in unrealistic aggregation scenarios. Microscopic studies of numerous proteins reveal that crystals grow by the attachment of growth units through the same layer-spreading mechanisms as inorganic crystals. Investigations of the growth kinetics of hen-egg-white lysozyme (HEWL) reveal non-steady behavior under steady external conditions. Long-term variations in growth rates are due to changes in step-originating dislocation groups. Fluctuations on a shorter timescale reflect the non-linear dynamics of layer growth that results from the interplay between interfacial kinetics and bulk transport. Systematic gel electrophoretic analyses suggest that most HEWL crystallization studies have been performed with material containing other proteins at percent levels. Yet, sub-percent levels of protein impurities impede growth step propagation and play a role in the formation of structural/compositional inhomogeneities. In crystal growth from highly purified HEWL solutions, however, such inhomogeneities are much weaker and form only in response to unusually large changes in growth conditions. Equally important for connecting growth conditions to crystal perfection and diffraction resolution are recent advances in structural characterization through high-resolution Bragg reflection profiling and X-ray topography.

Rosenberger, F.↗

Electrical, structural and chemical characterization of Si sheet material

Web Dendritic Si ribbons are deformed under a well-defined four point bending stress. Since the mechanical properties of Si are known to depend on the 0 content of the material, 0 measurements using Fourier Transform Infrared Spectroscopy were done to determine a proper control sample of non-defected single crystal Si. Four point bending revealed a unique two step bending behavior for the Web Si ribbons. An initial theory for this behavior involves the interaction of the dislocations generated by the deformation with the central twin planes of the ribbons. Measurements showed a uniformly high 0 content for the Web Si ribbons, approximately 10 to the 18th power atoms/cu.cm. The Web samples had a much broader absorption peak at 9 microns than is usually seen for well-annealed single crystal Si. This broadening is thought to be related to stress in the Web Si ribbons. Two samples containing a known amount of residual stress support this hypothesis. Also, a shoulder on the infrared absorption peak associated with interstitial 0 in Si appears in the transmission vs. wavenumber plots for some of the Web samples. This shoulder has been associated with 0-vacancy complexes or with 0 at dislocations. The O content and configuration do not seem to correlate with the growth configuration of the Web Si ribbon.

Ast, D. G.↗

Dynamical Scaling Reveals Topological Defects and Anomalous Evolution of a Photoinduced Phase Transition

Nonequilibrium states of quantum materials can exhibit exotic properties and enable unprecedented functionality and applications. These transient states are inherently inhomogeneous, characterized by the formation of topologically protected structures, requiring nanometer spatial resolution on femtosecond timescales to resolve their evolution. Using ultrafast total x-ray scattering at a free electron laser and a sophisticated scaling analysis, we gain unique access to the dynamics on the relevant mesoscopic length scales. Our results provide direct evidence that ultrafast excitation of LaTe 3 leads to formation of topological vortex strings of the charge density wave. These dislocations of the charge density wave exhibit anomalous, subdiffusive dynamics, slowing the equilibration process, providing rare insight into the nonequilibrium mesoscopic response in a quantum material. Our findings establish a general framework to investigate properties of topological defects, which are expected to be ubiquitous in nonequilibrium phase transitions and may arrest equilibration and enhance competing orders.

Orenstein, Gal [SLAC National Accelerator Laborato↗

Microstructural evolution and hardness changes in ion irradiated nickel-based Haynes 282 superalloy

This study investigated the crucial aspects of thermal and irradiation stability in precipitation hardened Haynes 282 Ni-based superalloy. The Haynes 282 Ni-based alloy was irradiated by 8 MeV Ni 3+ ions to assess its resistance to phase instabilities and mechanical property alterations. The mid-range doses (at a depth of ∼1 µm) were 1 and 10 displacements per atom (dpa) at temperatures of 600°C and 750°C. Nanoindentation tests provided insights into bulk equivalent hardness of the irradiated and pristine regions, while scanning transmission electron microscopy (STEM) and energy dispersive X-ray spectroscopy (EDS) were used to examine the microstructural evolution of irradiation-induced defects and γ′ -Ni 3 (Al, Ti) precipitates and defect structure under irradiation. These precipitates, with an average diameter of 29 nm and a number density of 5 x 10 21 /m 3 , acted as robust dispersion strengthening agents with high radiation point defect sink strength. Remarkably, irradiation did not significantly alter the size or number density of the γ′ precipitates, indicating exceptional thermal stability and radiation resistance of these precipitates at the examined conditions. Radiation-induced dislocation loops were observed at 600°C, albeit without a substantial impact on mechanical properties due to the dominance of γ′ precipitates on the overall alloy strength. The superior stability of γ′ precipitates observed in this study contrasts with several previous research findings on Ni-based alloys that reported poor precipitate stability. Plausible reasons for this difference are discussed. Moreover, this work explicitly outlines a physically grounded approach to ensure accurate microstructure-hardness correlations and clarifies the hardening model by addressing common misapplications of superposition in prior studies.

36 MATERIALS SCIENCE↗

InGaAsP/InP laser development for single-mode, high-data-rate communications

Materials studies as well as general and specific device development were carried out in the InGaAsP system. A comparison was made of three standard methods of evaluating substrate quality by means of dislocation studies. A cause of reduced yield of good wafers, the pullover of melt from one bin to the next, has been analyzed. Difficulties with reproducible zinc acceptor doping have been traced to segregation of zinc in the In/Zn alloy used for the doping source. Using EBIC measurments, the pn junction was shown to drift in location depending on factors not always under control. An analysis of contact structures by SIMS showed that the depth to which the sintered Au/Zn contact penetrates into the structure is typically 0.13 microns, or well within the cap layer and out of the p-type cladding and thus not deleterious to laser prformance. The problem of single-mode laser development was investigated and it was shown to be related to the growth habit over four different possible substrate configurations. The fabrication of constricted double heterojunctions, mesa stripe buried heterostructures, and buried heterostructures was discussed, and measurements were presented on the device properties of single-mode buried heterostructure lasers. Results include single spectral line emission at 3 mW and a threshold current of 60 mA.

Ladany, I.↗

Reduction of Defects in Germanium-Silicon

Crystals grown without being in contact with a container have superior quality to otherwise similar crystals grown in direct contact with a container, especially with respect to impurity incorporation, formation of dislocations, and residual stress in crystals. "Detached" or "dewetted" Bridgman growth is similar to regular Bridgman growth in that most of the melt is in contact with the crucible wall, but the crystal is separated from the wall by a small gap, typically of the order of 10-100 microns. Ge1-xSix crystals have been repeatedly grown detached in pBN crucibles. Detached-grown crystals exhibited superior structural quality as evidenced by measurements of etch pit density, synchrotron white beam X-ray topography and double axis X-ray diffraction. Experiments have also been conducted to assess the effect of pressure differential across the meniscus in sealed crucibles. The experiments were in agreement with calculations which predicted that stable detachment will only occur in crucibles with a high wetting angle and over a relatively narrow range of pressure differential. Calculations also indicate that the conditions for stable detached growth are greatly expanded in a microgravity environment.

Volz, M. P.↗

Back to functional hydrides: Effects of neutron-irradiated microstructure on hydrogen retention in yttrium hydride

Functional hydrides are promising candidates for advanced nuclear reactors, particularly in portable or transportable applications, due to their high hydrogen-retention capabilities, enabling efficient neutron moderation, and compact reactor design. However, hydrogen mobility in hydrides at elevated irradiation temperatures poses significant technological challenges, necessitating a comprehensive understanding of their irradiation behavior. Furthermore, this study investigated the microstructural and chemical stability of neutron-irradiated yttrium hydrides to assess their hydrogen-retention capacity. A targeted literature review was also conducted to contextualize neutron-irradiation effects on functional hydrides with regards to structural stability and hydrogen retention. Experimental characterizations revealed that, at high temperatures, irradiated hydrides retained their phase stability, which was likely enhanced by irradiation-induced microstructure evolution. Notably, an amorphous yttrium and oxygen -rich surface layer was present at the free surface of the hydride. Its thickness decreased while a continuous crystalline Y-O-rich layer was formed with increasing neutron damage. Additionally, the number density of dislocation loops and cavities generally increased as a function of neutron dose. First-principles calculations of hydrogen behavior within yttrium vacancy clusters in yttrium hydrides demonstrated vacancy-size-dependent hydrogen stability and configuration, highlighting the role of vacancy geometry in regulating hydrogen retention. Thus, the presence of irradiation-induced dislocation loops and cavities were hypothesized to improve hydrogen retention. Collectively, these findings advance the understanding of hydride behavior under neutron irradiation as well as their technological readiness for portable or transportable nuclear reactors.

Defect clusters↗

Substituting telecommunications for travel - Feasible or desirable

This paper reviews recent advances in telecommunications and examines the detailed structure of travel to estimate the feasibility of substituting telecommunications for various travel objectives. The impact of travel is analyzed from a social, economic, energy, and pollution standpoint to assess the desirability of substitution. Perhaps 35-50% of the nation's travel could, in theory, be replaced by very advanced telecommunications (such as a much improved large-screen teleconferencing network), but public resistance would be massive. Much economic dislocation would result since, for example, over 25% of retail sales are travel-related. The energy savings would be modest since only 25% of the nation's energy is consumed by transportation. However, all pollution would be reduced substantially since transportation accounts for 75% of the carbon monoxide, 60% of the hydrocarbon, and 55% of the nitrogen oxide pollution in the nation. Problems related to the implementation of large-scale substitution are discussed.

Van Vleck, E. M.↗

Improved creep performance of CoCrFeNi high entropy alloys by Mo addition

The CoCrFeNi family of high entropy alloys has good mechanical and corrosion properties, performing like stainless steels with low yield stresses. They could, however, benefit from hardening methods for structural and high temperature applications. Here, this work investigates the potential for the CoCrFeNi alloy to be hardened with the addition of Mo. A series of CoCrFeNiMo alloys and their CoCrFeNi counterparts were subsequently manufactured at NETL and then mechanically creep tested at 650°C. The alloys were designed to possess a range of stacking fault energies which influence the mechanical properties of the alloys via the motion of their dislocations under stress. Results show that Mo-containing variants have creep rupture lives ranging from 4000 to 8000 hours, i.e., about two orders of magnitude longer than those for Mo-free variants. The significantly improved creep performance of the Mo-containing alloys is due to a combination of solid solution strengthening and precipitation strengthening from µ-phase and carbides.

36 MATERIALS SCIENCE↗

Factors Affecting the Plasticity of Sodium Chloride, Lithium Fluoride, and Magnesium Oxide Single Crystals

A study was made of the relative magnitude of the effects of various factors on the ductility of single crystals of sodium chloride (NaCl), lithium fluoride (LiF), and magnesium oxide (MgO). Specimen treatments included water-polishing, varying cleavage rate, annealing, quenching, X-irradiation, surface coating, aging, and combinations of some of these treatments. The mechanical behavior of the crystals was studied in flexure and in compression, the latter study being performed at both constant strain rate and constant load. Etch-pit studies were carried out to provide some pertinent information on the results of pretreatment on the dislocation concentration and distribution in the vicinity of the surface. The load deformation curves for these ionic single crystals show an initial region of very low slope which proved to be due to anelastic deformation. The extent of initial anelastic deformation is modified by specimen pretreatment in a way that suggests that this deformation is the result of expansion of cleaved-in dislocation loops, which can contract on the removal of the stress. The effects of the various pretreatments on the load and deflection at fracture are in accord with the prediction one might make with regard to their effect on the nucleation of fatal surface cracks. For NaCl, increases in ductility are always accompanied by increases in strength. The creep constants for NaCl are a function of treatments which affect the bulk structure but are not a function of treatments which only affect the surface.

Stearns, Carl A.↗

Mechanism of slip and twinning

The objectives are to: (1) demonstrate the mechanisms of deformation in body centered cubic (BCC), face centered cubic (FCC), and hexagonal close-packed (HCP)-structure metals and alloys and in some ceramics as well; (2) examine the deformed microstructures (slip lines and twin boundaries) in different grains of metallic and ceramic specimens; and (3) study visually the deformed macrostructure (slip and twin bands) of metals and alloys. Some of the topics covered include: deformation behavior of materials, mechanisms of plastic deformation, slip bands, twin bands, ductile failure, intergranular fracture, shear failure, slip planes, crystal deformation, and dislocations in ceramics.

Rastani, Mansur↗

The Evolution of the Deformation Substructure in a Ni-Co-Cr Equiatomic Solid Solution Alloy

The equiatomic NiCoCr alloy exhibits an excellent combination of strength and ductility, even greater than the FeNiCrCoMn high entropy alloy, and also displays a simultaneous increase in strength and ductility with decreasing the testing temperature. To systemically investigate the origin of the exceptional properties of NiCoCr alloy, which are related to the evolution of the deformation substructure with strain, interrupted tensile testing was conducted on the equiatomic NiCoCr single-phase solid solution alloy at both cryogenic and room temperatures at five different plastic strain levels of 1.5%, 6.5%, 29%, 50% and 70%. The evolution of deformation substructure was examined using electron backscatter diffraction (EBSD), transmission Kikuchi diffraction (TKD), conventional transmission electron microscopy (CTEM), diffraction contrast imaging using STEM (DCI-STEM) and atomic resolution scanning transmission electron microscopy. While the deformation substructure mainly consisted of planar dislocation slip and the dissociation of dislocations into stacking faults at small strain levels (≤6.5%), at larger strain levels, additional substructures including nanotwins and a new phase with hexagonal close packed (HCP) lamellae also appeared. The volume fraction of the HCP lamellae increases with increasing deformation, especially at cryogenic temperature. First principles calculations at 0 K indicate that the HCP phase is indeed energetically favorable relative to FCC for this composition. The effects of the nanotwin and HCP lamellar structures on hardening rate and ductility at both cryogenic and room temperature are qualitatively discussed.

Twinning↗

Pre- and post-annealing of mechanical damage in silicon wafers

Basic properties of mechanical damage in silicon consisting of cracks and abrasion were studied using transmission electron microscopy. The crystallographic structure of mechanical damage was determined before and after high temperature annealing. The main findings include that stresses in silicon around crack tips are not plastically relieved at room temperature and that abrasion at room temperature introduces shear loops into the silicon. It was also found that cracks of micron size can be annealed out, specifically, if cleavage occurs on 111 planes. The healing products of such cracks are 60 deg and 90 deg dislocations. Submicron cracks transform into stacking faults during annealing. Likewise high concentrations of shear loops due abrasion were found to anneal into stacking faults. A one to one correlation between surface areas containing small cracks and stacking faults was made. Measurements of damage removal on silicon surfaces through chemical-mechanical etching techniques are presented. It is shown that silicon dioxide repolishes damaged silicon surfaces most effectively.

Schwottke, G. H.↗

Lattice-mismatched In(0.40)Al(0.60)As window layers for indium phosphide solar cells

The efficiency of indium phosphide (InP) solar cells is limited by its high surface recombination velocity (approximately 10(exp 7) cm/s). This might be reduced by a wide-bandgap window layer. The performance of InP solar cells with wide-bandgap (1.8 eV) lattice-mismatched In(0.40)Al(0.60)As as a window layer was calculated. Because the required window layer thickness is less than the critical layer thickness, growth of strained (pseudomorphic) layers without interfacial misfit dislocations should be possible. Calculations using the PC-lD numerical code showed that the efficiencies of baseline and optimized p(+)n (p-on-n) cells are increased to more than 22 and 24 percent, (air mass zero (AMO), 25 C), respectively for a lattice-mismatched In(0.40)Al(0.60)As window layer of 10-nm thickness. Currently, most cell development work has been focused on n(+)p (n-on-p) structures although comparatively little improvement has been found for n(+)p cells.

Jain, Raj K.↗