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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.

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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Fracture of single crystals of the nickel-base superalloy PWA 1480E in helium at 22 C

The fracture behavior and deformation of He-charged (at 22 C) single crystals of PWA 1480E Ni-base superalloy were investigated using SEM and TEM techniques to observe the behavior of tensile fractures in notched single crystals with seven different crystal growth orientations: 100-line, 110-line, 111-line, 013-line, 112-line, 123-line, and 223-line. To identify the cleavage plane orientation, a stereoscopic technique, combined with the use of planar gamma-prime morphologies, was applied. It was found that gamma-prime particles were orderly and closely aligned with edges along the 100-line, 010-line, and 001-line-oriented directions of the gamma matrix. Different crystal growth orientations were found not to affect the morphology of gamma-prime particles. The accumulation of dislocations around gamma/gamma-prime interfaces formed strong barriers to subsequent dislocation movement and was the primary strengthening mechanism at room temperature.

Chen, P. S.↗
NASA NTRS2009

A Continuum-Atomistic Analysis of Transgranular Crack Propagation in Aluminum

A concurrent multiscale modeling methodology that embeds a molecular dynamics (MD) region within a finite element (FEM) domain is used to study plastic processes at a crack tip in a single crystal of aluminum. The case of mode I loading is studied. A transition from deformation twinning to full dislocation emission from the crack tip is found when the crack plane is rotated around the [111] crystallographic axis. When the crack plane normal coincides with the [112] twinning direction, the crack propagates through a twinning mechanism. When the crack plane normal coincides with the [011] slip direction, the crack propagates through the emission of full dislocations. In intermediate orientations, a transition from full dislocation emission to twinning is found to occur with an increase in the stress intensity at the crack tip. This finding confirms the suggestion that the very high strain rates, inherently present in MD simulations, which produce higher stress intensities at the crack tip, over-predict the tendency for deformation twinning compared to experiments. The present study, therefore, aims to develop a more realistic and accurate predictive modeling of fracture processes.

Yamakov, V.↗
DOE OSTI2022

Simulation of the Impact of Point Defects and Edge Dislocations on X-Ray Diffraction in Hexagonal (Ni,Co) 1+2 x Ti 1– x O 3 Thin Films

In this work, a computer code for simulating high-resolution X-ray diffraction (XRD) data from disordered crystals with arbitrary spatial composition and local lattice parameters is developed. Simulated patterns are compared with the experimental data collected on a single phase, highly crystalline (Ni 0.42 Co 0.58 ) 2.22 Ti 0.39 O 3 solid-solution thin film exhibiting a large number of subsidiary minima. As a case study, the edge dislocations in hexagonal (Ni,Co) 3 O 3 thin films with Burgers vector parallel and perpendicular to the a-axis and c-axis, respectively, are modeled. No peak profiles are assumed and thus issues related to profile fitting are avoided. Both macroscopic features, such as film thickness, and atomic-scale structure, such as dislocations, are simultaneously modeled. Simulations are run on a desktop machine. Commonly applied database-based phase identification routines can result in wrong phase identification, unless intensities are properly modeled. Modeling tools of diffractometer manufacturers are compared with the present approach. An example of how simulated reciprocal lattice patterns can be used to choose relevant measurement geometries in defected thin films is given.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Strongly Anisotropic Thermomechanical Response to Shock Wave Loading in Oriented Samples of the Triclinic Molecular Crystal 1,3,5-Triamino-2,4,6-trinitrobenzene

All-atom molecular dynamics (MD) simulations were used to study shock wave loading in oriented single crystals of the highly anisotropic triclinic molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). The crystal structure consists of planar hydrogen-bonded sheets of individually planar TATB molecules that stack into graphitic-like layers. Shocks were studied for seven systematically prepared crystal orientations with limiting cases that correspond to shock propagation exactly perpendicular and exactly parallel to the graphitic-like layers. The simulations were performed for initially defect-free crystals using a reverse-ballistic configuration that generates explicit, supported shocks. Final longitudinal stress components are between ≈8.5 and ≈10.5 GPa for the 1.0 km s –1 impact speed studied. Orientation-dependent properties are reported including shock speeds, stresses, temperatures, compression ratios, and local material strain rates. Spatiotemporal maps of the temperature, stress tensor, material flow, and molecular orientations reveal complicated processes that arise for specific shock directions. Furthermore, the results indicate that TATB shock response is highly sensitive to crystal orientation, with significant qualitative differences for the time evolution of the stress tensor and temperature, elastic/inelastic compression response, defect formation and growth, critical von Mises stress, and strain rates during shock rise that span nearly an order of magnitude. A variety of inelastic deformation mechanisms are identified, ranging from crumpling of graphitic-like layers to dislocation-mediated plasticity to intense shear strain localization. To our knowledge, these are the first systematic MD simulations and analysis of explicit shock wave propagation along nontrivial crystal directions in a triclinic molecular crystal.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Crystal regularity with high-resolution synchrotron X-radiation diffraction imaging

New, high-resolution sources of X-radiation such as monochromatic synchrotron radiation beams with subarcsec divergence allow observation of regularities in a range of crystals with sufficient clarity for comprehensive analyses, whose results can deepen understanding of the nature of various crystal irregularities, their sources, and their effects on device performance. An account is presented of the results thus achievable with irregularities encountered in lattice orientation and strain, grain and subgrain boundaries, dislocations, domain boundaries, additional phases, and surface scratches. Significant achievements to date encompass the observation of critical anomalies in lead tin telluride, the reconciliation of disparate observations of GaAs, the determination of the performance effects of irregularities in mercuric iodide, and the characterization of the origins of crystal growth in bismuth silicon oxide.

Steiner, Bruce↗
DOE OSTI2022

Quantitative analysis of dislocations in 4H-SiC wafers using synchrotron X-ray topography with ultra-high angular resolution

Utilization of an Si(331) beam conditioner together with an Si(111) double-crystal monochromator (DCM) enables the angular resolution of synchrotron X-ray topography to be increased by an order of magnitude compared with grazing-incidence topography or back-reflection topography conducted with the DCM alone. This improved technique with extremely small beam divergence is referred to as synchrotron X-ray plane-wave topography (SXPWT). This study demonstrates that the rocking curve width of 4H-SiC 0008 in PWT is only 2.5" and thus the lattice distortion at the scale of 1" will significantly affect the diffracted intensity. This work reports the ultra-high angular resolution in SXPWT which enables detailed probing of the lattice distortion outside the dislocation core in 4H-SiC, where the sign of the Burgers vector can be readily determined through comparison with ray-tracing simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Observation of formation and local structures of metal-organic layers via complementary electron microscopy techniques

Abstract Metal-organic layers (MOLs) are highly attractive for application in catalysis, separation, sensing and biomedicine, owing to their tunable framework structure. However, it is challenging to obtain comprehensive information about the formation and local structures of MOLs using standard electron microscopy methods due to serious damage under electron beam irradiation. Here, we investigate the growth processes and local structures of MOLs utilizing a combination of liquid-phase transmission electron microscopy, cryogenic electron microscopy and electron ptychography. Our results show a multistep formation process, where precursor clusters first form in solution, then they are complexed with ligands to form non-crystalline solids, followed by the arrangement of the cluster-ligand complex into crystalline sheets, with additional possible growth by the addition of clusters to surface edges. Moreover, high-resolution imaging allows us to identify missing clusters, dislocations, loop and flat surface terminations and ligand connectors in the MOLs. Our observations provide insights into controllable MOL crystal morphology, defect engineering, and surface modification, thus assisting novel MOL design and synthesis.

36 MATERIALS SCIENCE↗
DOE OSTI2024

High conductivity coherently strained quantum well XHEMT heterostructures on AlN substrates with delta doping

Polarization-induced two-dimensional electron gases (2DEGs) in AlN/GaN/AlN quantum well high-electron-mobility transistors on ultrawide bandgap AlN substrates offer a promising route to advance microwave and power electronics with nitride semiconductors. The electron mobility in thin GaN quantum wells embedded in AlN is limited by high internal electric field and the presence of undesired polarization-induced two-dimensional hole gases (2DHGs). To enhance the electron mobility in such heterostructures on AlN, previous efforts have resorted to thick, relaxed GaN channels with dislocations. In this work, we introduce n-type compensation δ-doping in a coherently strained single-crystal (Xtal) AlN/GaN/AlN heterostructure to counter the 2DHG formation at the GaN/AlN interface, and simultaneously lower the internal electric field in the well. This approach yields a δ-doped XHEMT structure with a high 2DEG density of ∼3.2×1013 cm−2 and a room temperature (RT) mobility of ∼855 cm2/Vs, resulting in the lowest RT sheet resistance 226.7 Ω/□ reported to date in coherently strained AlN/GaN/AlN HEMT heterostructures on the AlN platform.

Physics↗
NASA NTRS1989

The effects of surface films on mechanical behavior of B2 ordered intermetallic alloys

Surface films deposited on body-centered cubic metals can greatly reduce the yield and flow stresses and increase the ductility at low homologous temperatures. This softening process is associated with the ability of the film-substrate interface to generate large populations of mobile edge dislocations. This phenomenon is extended to B2 ordered intermetallic alloys, which display many deformation characteristics of bcc metals. Single crystal NiAl coated with thermally formed oxide films and polycrystalline FeAl with electrochemically formed Fe-Al-O films display film softening at and below room temperature. The extent of film softening is shown to depend on many factors, including crystal orientation, deformation temperature, operative slip systems, film thickness, film adherence, and film and substrate properties.

Noebe, R. D.↗
DOE OSTI2021

A numerical study of reversible plasticity using continuum dislocation mechanics

In this contribution, an elasto-viscoplastic fast Fourier transform-based (EVPFFT) numerical implementation of the Mesoscale Field Dislocation Mechanics (MFDM) formulation, called MFDM-EVPFFT, is applied to study the reversible plastic behavior of periodic two-phase crystalline composites with an elasto-viscoplastic plastic matrix and a purely elastic second phase. Additionally, periodic laminate microstructures of this kind with different periods (i.e. sizes) are considered to examine the size dependence of the Bauschinger effect and hardening during cyclic loading. Comparisons with classic composite effects obtained with conventional crystal plasticity are discussed. Specifically, the MFDM-EVPFFT results shed light on the hardening mechanisms due to piling-up/unpiling-up of geometrically-necessary dislocations (GND) during reverse loading.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Crystal plasticity including a phase-field deformation twinning model for the high-rate deformation of cyclotetramethylene tetranitramine

A new finite strain thermomechanical model for the high-rate deformation of the β-polymorph of cyclotetramethylene tetranitramine (β-HMX) has been developed and applied to simulations of plate impact experiments. The crystal plasticity model is based on a model developed previously for RDX (Luscher et al. 2017), which is extended to incorporate deformation twinning. Twinning during normal plate impacts is simulated with a phase-field twin model. First, material parameters governing the kinetics of dislocation slip are calibrated on the subset of simulations which had negative Schmid factors for the twin system. Second, a parametric study of the twin material parameters was performed to find suitable values. Overall, the results of the simulations with the phase-field twinning model are reported for impacts on several crystal orientations. We find that the twin growth decreases with increasing distance from the impact surface because of dissipation of the shock front via dislocation-mediated plasticity, and that the simulated interface velocity with and without phase-field twinning do not show appreciable differences. These modeling results suggest that the significance of twinning in β-HMX cannot be determined with traditional loading configurations and diagnostics.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Orbital processing of high-quality CdTe compound semiconductors

CdZnTe crystals were grown in one-g and in micro-g for comparative analysis. The two micro-g crystals were grown in the Crystal Growth Furnace during the First United States Microgravity Laboratory mission (USML-1). The samples were analyzed for chemical homogeneity, structural perfection, and optoelectronic performance (infrared transmission). Fourier Transform Infrared (FTIR) transmission of both ground and flight materials showed that the infrared transmission was close to theoretical, 63% versus 66%, suggesting that the material was close to the stochiometric composition during both the ground and flight experiments. Infrared microscopy confirmed that the principal precipitates were Te and their size (1-10 microns) and density suggested that the primary flight and ground base samples experienced similar cooling rates. Macrosegregation was predicted, using scaling analysis, to be low even in one-g crystals and this was confirmed experimentally, with nearly diffusion controlled growth achieved even in the partial mixing regime on the ground. Radial segregation was monitored in the flight samples and was found to vary with fraction solidified, but was disturbed due to the asymmetric grvitational and thermal fields experienced by the flight samples. The flight samples, however, were found to be much higher in structural perfection than the ground samples produced in the same furnace under identical growth conditions except for the gravitational level. Rocking curve widths were found to be substantially reduced, from 20/35 (one-g) to 9/20 (micro-g) for the best regions of the crystals. The full width at half maximum (FWHM) of 9 arc seconds is as good as the best reported terrestrially for this material. The ground samples were found to have a fully developed mosaic structure consisting of subgrains, whereas the flight sample dislocations were discrete and no mosaic substructure was evident. The defect density was reduced from 50-100,000 (one-g) to 500-25000 EPD (micro-g). These results were confirmed using rocking curve analysis, synchrotron topography, and etch pit analysis. The low dislocation density is thought to have resulted from the near-absence of hydrostatic pressure which allowed the melt to solidify with minimum or no wall contact, resulting in very low stress being exerted on the crystal during growth or during post-solidification cooling.

Larson, David J., Jr.↗
DOE OSTI2020

A predictive strain-gradient model with no undetermined constants or length scales

A general meso–scale (GM) crystal plasticity (CP) model was developed that accounts for lower-order (strain hardening) and higher-order (internal stress) effects of geometrically necessary dislocations (GNDs). It is predictive: no arbitrary parameters or length scales were invoked and no ad hoc numerical techniques were employed. It uses general stress field equations for GND content and a novel harmonization technique to enforce consistency of elastic long-range singular defect fields with applied elastic-plastic fields. The model facilitates implementation in commercial finite element programs without requiring special elements, special boundary conditions, or access to element shape functions. GM simulations confirmed, with improved accuracy, previously published predictions of the Hall-Petch effect, Bauschinger effect, and anelasticity. Previously unpredicted phenomena were also predicted: anelasticity and hysteresis for single Ta crystals and strain-hardening stagnation. The internal stresses (higher-order effect) dominate at large length scales, while at small length scales, the GND density hardening (lower-order effect) dominates. As a result, GM predicts that strain heterogeneity and consequent GND internal stresses are important factors in anelasticity.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Micro-beam bending of FCC bicrystals: A comparison between defect dynamics simulations and experiments

To understand the role of the grain boundary (GB) in plasticity at small scale, a concurrently coupled mesoscale plasticity model was developed to simulate micro-bending of bicrystalline micron-sized beams. By coupling dislocation dynamics (DD) with a finite element model (FEM), a novel defect dynamics model provides the means to investigate intricate interactions between dislocations and GBs under various loading conditions. Our simulations of micro-bending agree well with corresponding micro-bending experiments, and they show that mechanical response of bicrystals could have not only hardening but also softening depending on the characters of the GB. In addition, changing the location of the GB in the microbeams results in different mechanical responses; GBs located at the neutral plane show softening compared to single crystals, while inclined GBs located halfway along the length of the beam show little effect. In conclusion, simulation results could provide a clear picture on detailed dislocation-GB interactions, and quantitative resolved shear stress analysis supplemented by dislocation density distribution is used to analyze the mechanical response of bicrystalline samples.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Sculpting crystals one Burgers vector at a time: Toward colloidal lattice robot swarms

Plastic deformation of crystalline materials with isotropic particle attractions proceeds by the creation and migration of dislocations under the influence of external forces. If dislocations are produced and migrated under the action of local forces, then material shape change can occur without the application of surface forces. We investigate how particles with variable diameters can be embedded in colloidal monolayers to produce dislocations on demand. Additionally, we find in simulation that when embedded clusters of variable diameter particles are taken through multiple cycles of swelling and shrinking, large cumulative plastic slip is produced by the creation and biased motion of dislocation pairs in the solid for embedded clusters of particular geometries. In this way, dislocations emitted by these clusters (biased “dislocation emitters”) can be used to reshape colloidal matter. Our results are also applicable to larger-scale swarms of robotic particles that organize into dense ordered two-dimensional (2D) arrangements. We conclude with a discussion of how dislocations fulfill for colloids the role sought by “metamodules” in lattice robotics research and show how successive applications of shear as a unit operation can produce shape change through slicing and swirling.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Interface morphology and dislocation-mediated processes during rapid solidification of thin films

Rapid solidification experiments have, in recent years, revealed a wealth of new microstructural phenomena that suggest a strong connection between the kinetics of solidification and the crystalline structures that emerge as a result. In this work, we investigate the interplay between interface morphology and defect-mediated processes during rapid solidification conditions using a Phase Field Crystal (PFC) model, enabling us to simultaneously and efficiently explore the physics of solidification and elasto-plasticity in the formalism of a single-field theory. We predict that there are two mechanisms by which dislocations emitted directly from the solid–liquid interface induce orientation gradients as well as the formation of subgrain boundaries within a single solidifying cell. We relate these mechanisms to the morphology of the moving solid–liquid interface and identify a suitable control parameter in the PFC model with which we can go between said morphologies by effectively changing the relative strength of the capillary length and kinetic coefficients of the solid–liquid interface. Thus, we are able to provide mechanistic explanations for several microstructural features (with an emphasis on orientation gradients and subgrain boundaries) observed during the rapid solidification of pure materials. We also provide a simple explanation for the formation of “jagged” subgrain boundaries, which is consistent with our experimental observations in rapidly solidified samples of Aluminum, whose mechanisms have thus far been unknown.

Interface morphology↗
DOE OSTI2020

Rafting-Enabled Recovery Avoids Recrystallization in 3D-Printing-Repaired Single-Crystal Superalloys

The repair of damaged Ni-based superalloy single-crystal turbine blades has been a long-standing challenge. Additive manufacturing by an electron beam is promising to this end, but there is a formidable obstacle: either the residual stress and γ/γ' microstructure in the single-crystalline fusion zone after e-beam melting are unacceptable (e.g., prone to cracking), or, after solutionizing heat treatment, recrystallization occurs, bringing forth new grains that degrade the high-temperature creep properties. Here, a post-3D printing recovery protocol is designed that eliminates the driving force for recrystallization, namely, the stored energy associated with the high retained dislocation density, prior to standard solution treatment and aging. The post-electron-beam-melting, pre-solutionizing recovery via sub-solvus annealing is rendered possible by the rafting (i.e., directional coarsening) of γ' particles that facilitates dislocation rearrangement and annihilation. The rafted microstructure is removed in subsequent solution treatment, leaving behind a damage-free and residual-stress-free single crystal with uniform γ' precipitates indistinguishable from the rest of the turbine blade. Finally, this discovery offers a practical means to keep 3D-printed single crystals from cracking due to unrelieved residual stress, or stress-relieved but recrystallizing into a polycrystalline microstructure, paving the way for additive manufacturing to repair, restore, and reshape any superalloy single-crystal product.

36 MATERIALS SCIENCE↗
NASA NTRS1977

Influence of adsorbed fluids on the rolling contact deformation of MgO single crystals

Basic phenomena associated with rolling contact deformation were studied using MgO as a model bearing material. A hardened steel ball was rolled on MgO single crystals in slow-speed reciprocating motion and in high-speed circular motion. The resulting deformation was studied by dislocation etch-pit techniques. The presence of adsorbed fluids, such as silicone oil, white mineral oil, and toluene, with slow-speed sliding caused a dramatic change in slip mode and premature surface spalling compared with similar experiments in air or under water. In contrast, dimethyl formamide inhibited these slip processes. The results are consistent with the dependence of dislocation mobility on adsorbed species. High-speed hydrodynamic rolling with mineral oil lubrication produced a different slip phenomena entirely from the slow-speed rolling. The slip bands resembled those produced in tensile tests, and all slip apparently initiated at subsurface sites.

Dufrane, K. F.↗