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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

Homoepitaxial "Web Growth" of SiC to Terminate C-Axis Screw Dislocations and Enlarge Step-Free Surfaces

Homoepitaxial CVD growth of thin lateral cantilevers emanating from the edges of mesa patterns dry-etched into on-axis commercial 4H-SiC substrates prior to growth is reported. Cantilevers on the order of a micrometer thick extending tens of micrometers from the edge of a mesa have been grown. The termination of vertically propagating screw dislocations, including a micropipe, that are overgrown by the cantilevers has been demonstrated, in large part because the crystal structure of the cantilevers is established laterally from the mesa sidewalls. This technique could help reduce performance-degrading dislocations in SiC electrical devices.

Neudeck, Philip G.↗
NASA NTRS1991

Computed stress fields in GaAs during vertical Bridgman growth

The thermoelastic stress field of GaAs crystals grown by the vertical Bridgman method has been approximated using a linear elastic, axisymmetric stress model. The model included the effects due to the thermal field and the gravitational field, as well as the interaction with the ampoule, but did not fully account for the elastic anisotropy of the crystal. Realistic thermal fields for different furnace temperatures and insulation zone thicknesses were computed with a similar model. The difference between the Von Mises stress and the critical resolved shear stress (CRSS) was used as a measure of the number of dislocations present. Different sets of growth parameters were examined to determine which produced the lowest amount of stress in the crystal. Results show that the crystal-ampoule interaction is the most important parameter in dislocation generation. In addition, for the same sticking boundary conditions, concave interfaces have lower stress than convex interfaces.

Rosch, William↗
NASA NTRS1988

Protein crystal growth in low gravity

The solubility and growth of the protein canavalin, and the application of the schlieren technique to study fluid flow in protein crystal growth systems were investigated. These studies have resulted in the proposal of a model to describe protein crystal growth and the preliminary plans for a long-term space flight experiment. Canavalin, which may be crystallized from a basic solution by the addition of hydrogen (H+) ions, was shown to have normal solubility characteristics over the range of temperatures (5 to 25 C) and pH (5 to 7.5) studies. The solubility data combined with growth rate data gathered from the seeded growth of canavalin crystals indicated that the growth rate limiting step is a screw dislocation mechanism. A schlieren apparatus was constructed and flow patterns were observed in Rochelle salt (sodium potassium tartrate), lysozyme, and canavalin. The critical parameters were identified as the change in density with concentration (dp/dc) and the change in index of refraction with concentration (dn/dc). Some of these values were measured for the materials listed. The data for lyrozyme showed non-linearities in plots of optical properties and density vs. concentration. In conjunction with with W. A. Tiller, a model based on colloid stability theory was proposed to describe protein crystallization. The model was used to explain observations made by ourselves and others. The results of this research has lead to the development for a preliminary design for a long-term, low-g experiment. The proposed apparatus is univeral and capable of operation under microprocessor control.

Feigelson, Robert S.↗
DOE OSTI2020

The Effect of Process History on Grain Boundaries and Dislocation Substructures on Functional Properties of Nb for SRF Cavities: Plastic Formability and Microstructural Evolution. Final report

While much progress has been made in improving the performance of cavities in the past decade, reproducible performance remains elusive. This renewal of “The cost of grain boundaries on the performance of superconducting cavities” examines in further depth the interactions between forming and annealing processes and functional performance at the scale of dislocation substructure and grain boundaries. There are five tasks identified in the renewal, which are: Characterization / analysis of current cavity technology: Effect of deformation, heat treatment, surface treatments, and residual damage on cavity function (Lee and Bieler) Characterization of dislocation mechanisms in single and bicrystals (Bieler) Quantifying effects of impurities and deformation mechanisms in Nb using density functional theory calculations (Solanki) Crystal plasticity constitutive model development (Pourboghrat and Eisenlohr) Modeling and measuring thermal conductivity in thin layers (Wright)

36 MATERIALS SCIENCE↗
NASA NTRS1972

Low-temperature solid-state phase transformations in 2H silicon carbide.

Study of the phase transformations taking place in 2H SiC single crystals at temperatures as low as 400 C. Some crystals transformed to a structure with one-dimensional disorder along the crystal c axis. Others transformed to a faulted cubic/6H structure. The transformation is time and temperature dependent, and is greatly enhanced by dislocations. The transformation takes place by means of a slip process perpendicular to the c axis. Cubic SiC crystals were observed to undergo a solid-state transformation above 1400 C.

Powell, J. A.↗
DOE OSTI2023

Absence of Off-Diagonal Long-Range Order in hcp 4 He Dislocation Cores

Here, the mass transport properties along dislocation cores in hcp 4 He are revisited by considering two types of edge dislocations as well as a screw dislocation, using a fully correlated quantum simulation approach. Specifically, we employ the zero-temperature path-integral ground state (PIGS) method together with ergodic sampling of the permutation space to investigate the fundamental dislocation core structures and their off-diagonal long-range order properties. It is found that the Bose-Einstein condensate fraction of such defective 4 He systems is practically null (≤ 10 –6 ), just as in the bulk defect-free crystal. These results provide compelling evidence for the absence of intrinsic superfluidity in dislocation cores in hcp 4 He and challenge the superfluid dislocation-network interpretation of the mass-flux-experiment observations, calling for further experimental investigation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

An atomistic study connecting underlying dislocation behavior with superior mechanical properties of NiCoCr medium entropy alloy

NiCoCr-based medium-entropy alloy (MEA) with a simple face-centered cubic crystal phase exhibits excellent mechanical properties, often attributed to the synergy of multiple deformation mechanisms. However, the atomistic origin of their outstanding mechanical response, including microstructural evolution and dislocation behavior under varying strain-rates and orientation, remains unclear. In this work, we employ large-scale molecular dynamics (MD) simulations to investigate the changes in deformation mechanisms along three distinct orientations ([110], [111], [100]) under varying strain rates (1 ×10 8 /sec, 1 ×10 10 /sec, 1 ×10 12 /sec) in the NiCoCr MEA. The presence of the stair-rod and the Shockley partial dislocations under uniaxial tensile strain are found to play a key role in the formation of deformation twinning and ε-martensite, which positively correlates with strain-rate dependent dislocation analysis. These findings further establish the role of the dislocations in controlling the superior mechanical response and excellent fracture toughness of the NiCoCr MEA. Systematic transmission-electron microscopy tests performed on the [111]-oriented crystals, deformed at different strain levels, at room temperature provide clear evidence of both the extended stacking-fault and the stair rods, confirming the predicted microstructural features. Finally, this study offers key insights into the complex nucleation mechanisms of deformation twinning and ε-martensite, such as twinning – and transformation–induced plasticity (TWIP-TRIP), providing valuable guidelines for studying similar material classes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Pseudoelastic deformation in Mo-based refractory multi-principal element alloys

Phase diagrams supported by density functional theory methods can be crucial for designing high-entropy alloys that are subset of multi-principal-element alloys. We present phase and property analysis of quinary (MoW) x Zr y (TaTi) 1-x-y refractory high-entropy alloys from combined Calculation of Phase Diagram (CALPHAD) and density-functional theory results, supplemented by molecular dynamics simulations. Both CALPHAD and density-functional theory analysis of phase stability indicates a Mo-W-rich region of this quinary has a stable single-phase body-centered-cubic structure. We report first quinary composition from Mo-W-Ta-Ti-Zr family of alloy with pseudo-elastic behavior, i.e., hysteresis in stress-strain. Our analysis shows that only Mo-W-rich compositions of Mo-W-Ta-Ti-Zr, i.e., Mo+W, show reproducible hysteresis in stress-strain responsible for pseudo-elastic behavior. The (MoW) 85 Zr 7.5 (TaTi) 7.5 was down-selected based on temperature-dependent phase diagram analysis and molecular dynamics simulations predicted elastic behavior that reveals twinning-assisted pseudoelastic behavior. While mostly unexplored in body-centered-cubic crystals, twinning is a fundamental deformation mechanism that competes against dislocation slip in crystalline solids. Furthermore, this alloy shows identical cyclic deformation characteristics during uniaxial < 100 > loading, i.e., the pseudoelasticity is isotropic in loading direction. Additionally, a temperature increase from 77 to 1,500 K enhances the elastic strain recovery in load-unload cycles, offering possibly control to tune the pseudoelastic behavior.

36 MATERIALS SCIENCE↗
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 OSTI2020

Residual lattice strain in quartzites as a potential palaeo-piezometer

SUMMARY If a crystal lattice is subjected to a stress, it becomes distorted and no longer represents the ideal crystal symmetry, and if the stress introduces defects such as dislocations, some of this distortion is preserved after the applied stress is removed. In this study, we investigate lattice distortion in quartz at the micron scale with synchrotron X-ray Laue diffraction. From Laue images the local deviatoric strain tensor is derived and corresponding stresses are calculated based on elastic properties. The method is applied to metasedimentary quartzites from the Bergell Alps that were deformed at conditions of greenschist facies metamorphism. The residual palaeostrain is represented in maps of the deviatoric strain tensor components and with deviatoric strain axis pole figures. Data suggest overall shortening perpendicular to the schistosity plane but with considerable asymmetry relative to foliation and lineation, probably attributed to simple shear. Crystallographic pole figures from Laue diffraction agree with neutron diffraction and EBSD measurements and display quartz c-axes girdle distributions with maxima also perpendicular to schistosity. The method shows promise to be used as a palaeo-piezometer to unravel the stress field during tectonic deformation.

58 GEOSCIENCES↗
NASA NTRS1988

Anharmonic and screening corrections to the melting of a two-dimensional charged colloidal crystal

The Kosterlitz-Thouless-Halperin-Nelson-Young theory of melting is applied to a two-dimensional charged colloidal crystal. The renormalization of elastic constants due to anharmonic and dislocation pair-screening effects is calculated. For colloidal spheres ('polyballs') suspended in a thin film of water confined between two glass plates whose surfaces are highly charged, as in recent experimental configurations, the corrections to the harmonic results simply require an altered effective polyball charge to reproduce virtually the identical melting curve of the harmonic approximation (which agrees well with experiment). The effect on the melting curve of added salt is also calculated; the corresponding experiments have yet to be performed. For a film between uncharged surfaces the anharmonic correction again softens the lattice significantly. Dislocation pair screening causes an additional but minor reduction of the elastic constants. Neither correction eliminates a nonmelting behavior characteristic of the two-dimensional screened Coulomb system in this configuration.

Chang, Enson↗
NASA NTRS2002

The Effect of the Wall Contact and Post-Growth Cool-Down on Defects in CdTe Crystals Grown by 'Contactless' Physical Vapour Transport

A series of cadmium telluride crystals grown by physical vapor transport without contact with the ampoule walls and cooled at different rates were characterized using synchrotron X-ray topography, photoluminescence, and chemical etching. Strain from sticking to silica glass and its effect on the dislocation density is shown. It was found that very fast cool-down increases dislocation density by at least one order of magnitude. None of the samples had random dislocation distributions but coarse clumping of dislocations on the scale of more than 100 microns was more prevalent in slowly cooled crystals. Photoluminescence revealed that slow cooling favored the donor-acceptor luminescence involving complex A centers. This was diminished in fast cooled material; and effect presumed to be due to dislocation gettering. Fast cooling also enhanced the formation of shallow acceptors. Implications for Bridgman growth of CdTe and the vapor growth of CdZnTe are discussed briefly.

Palosz, W.↗
NASA NTRS1991

Growth morphologies of crystal surfaces

A previously proposed Monte Carlo model (Xiao et al., 1988, 1990) is extended to three dimensions, and reevaporation after accommodation and growth on dislocation-induced steps are included. It is found again that, for a given set of growth parameters, the critical size beyond which a crystal cannot retain its macroscopically faceted shape scales linearly with the mean free path in the vapor. However, the three-dimensional systems show increased shape stability as compared with the corresponding two-dimensional cases. The experimental observation that the critical size of a growing crystal depends on the prevailing growth mechanism is confirmed, and detailed insight into the processes leading to the loss of face and facet stability is obtained.

Xiao, Rong-Fu↗
NASA NTRS1989

The role of interfacial dislocation networks in high temperature creep of superalloys

The dislocation networks generated during high-temperature creep of several single-crystal nickel-based superalloys are analyzed. The networks continually evolve during creep at relatively low temperatures or eventually reach a more stable configuration at high temperatures. Specifically, the role of these networks in directional coarsening processes are studied, along with their formation kinetics, characteristics, and stability during creep. The results of this study combined with previous findings suggest that the directional coarsening process is strongly influenced by elastic strain energy. The dislocation networks formed during primary creep are found to be stable during all subsequent creep stages. Aspects of these dislocation networks are determined to be a product of both the applied creep stress and coherency strains.

Gabb, T. P.↗
NASA NTRS1974

The role of dislocation as sinks for H centers in LiF

The investigation reported shows that the internal friction of compressed LiF crystals which have been irradiated by gamma-rays at liquid nitrogen temperature recovers during isochronal annealing at a low linear rate. An analysis of the annealing process is conducted. It is concluded that the recovery of the internal friction is related to the interaction between dislocations and H centers. The H centers are produced by the gamma-rays.

Yabe, M.↗