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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Three-dimensional superlattice engineering with block copolymer epitaxy

Three-dimensional (3D) structures at the nanometer length scale play a crucial role in modern devices, but their fabrication using traditional top-down approaches is complex and expensive. Analogous to atomic lattices, block copolymers (BCPs) spontaneously form a rich variety of 3D nanostructures and have the potential to substantially simplify 3D nanofabrication. Here, we show that the 3D superlattice formed by BCP micelles can be controlled by lithographically defined 2D templates matching a crystallographic plane in the 3D superlattice. Using scanning transmission electron microscopy tomography, we demonstrate precise control over the lattice symmetry and orientation. Excellent ordering and substrate registration can be achieved, propagating through 284-nanometer-thick films. BCP epitaxy also showed exceptional lattice tunability, with a continuous Bain transformation from a body-centered cubic to a face-centered cubic lattice. Lattice stability was mediated by molecular packing frustration, and surface-induced lattice reconstruction was observed, leading to the formation of a unique honeycomb lattice.

42 ENGINEERING↗
NASA NTRS1988

Crystallography, chemistry and structural disorder in the new high-Tc Bi-Ca-Sr-Cu-O superconductor

Diffraction experiments are reported which indicate that the new Bi-Ca-Sr-Cu-O layer-structure superconductor possesses a primitive orthorhombic unit cell with probable space group Pnnn. The material exhibits severe structural disorder which is primarily related to stacking within the layers. The apparent orthorhombic structure is an average resulting from orthorhombic material mixed with monoclinic domains in two twinned orientations. Two distinct types of structural disorder that are common in materials synthesized to date are also described. This disorder complicates the crystallographic analysis and suggests that X-ray and neutron diffraction methods may yield only an average structure.

Veblen, D. R.↗
NASA NTRS1994

Hydrogen and related materials at high density: Physics, chemistry and planetary implications

Recent studies of low-Z molecular materials including hydrogen to multimegabar pressures (less than 300 GPa) have uncovered a range of phenomena relevant to understanding the nature of the interiors of the outer planets and their satellites. Synchrotron x ray diffraction measurements (to 42 GPa) have been used to determine the crystal structure of the solid (hexagonal-close packed) and equation of state. Sound velocities in fluid and solid hydrogen (to 24 GPa) have been inverted to obtain elastic constants and aggregate bulk and shear moduli. In addition, an improved intermolecular potential has been determined which fits both static and shock-wave data. Use of the new potential for the molecular envelope of Jupiter suggests the need for major revisions of existing Jovian models or a reanalysis of reported free oscillations for the planet. Studies at higher pressures (greater than 100 GPa) reveal a sequence of pressure-induced symmetry-breaking transitions in molecular hydrogen, giving rise to three high-pressure phases (1, 2, and 3). Phase 1 is the rotationally disordered hcp phase which persists from low pressure to well above 100 GPa at high temperature (e.g., 300 K). Phase 2 is a low-temperature, high-pressure phase (transition at 100 GPa and 77 K in H2) with spectral features indicative of partial rotational ordering and crystallographic distortion. The transition to Phase 3 at 150 GPa is accompanied by a weakening of the molecular bond, gradual changes in orientational ordering, strong enhancement of the infrared intramolecular vibrational absorption, and strong intermolecular interactions similar to those of ambient-pressure network solids. Studies of the phase diagram reveal a triple point near 130 K and 160 GPa. Higher pressure measurements of vibrational spectra place a lower bound of approximately 250 GPa on the predicted transition pressure for dissociation of molecular hydrogen to form a monatomic metal.

Hemley, R. J.↗
NASA NTRS2000

Fretting Stresses in Single Crystal Superalloy Turbine Blade Attachments

Single crystal nickel base superalloy turbine blades are being utilized in rocket engine turbopumps and turbine engines because of their superior creep, stress rupture, melt resistance and thermomechanical fatigue capabilities over polycrystalline alloys. Currently the most widely used single crystal nickel base turbine blade superalloys are PWA 1480/1493 and PWA 1484. These alloys play an important role in commercial, military and space propulsion systems. High Cycle Fatigue (HCF) induced failures in aircraft gas turbine and rocket engine turbopump blades is a pervasive problem. Blade attachment regions are prone to fretting fatigue failures. Single crystal nickel base superalloy turbine blades are especially prone to fretting damage because the subsurface shear stresses induced by fretting action at the attachment regions can result in crystallographic initiation and crack growth along octahedral planes. Furthermore, crystallographic crack growth on octahedral planes under fretting induced mixed mode loading can be an order of magnitude faster than under pure mode I loading. This paper presents contact stress evaluation in the attachment region for single crystal turbine blades used in the NASA alternate Advanced High Pressure Fuel Turbo Pump (HPFTP/AT) for the Space Shuttle Main Engine (SSME). Single crystal materials have highly orthotropic properties making the position of the crystal lattice relative to the part geometry a significant factor in the overall analysis. Blades and the attachment region are modeled using a large-scale 3D finite element (FE) model capable of accounting for contact friction, material orthotrophy, and variation in primary and secondary crystal orientation. Contact stress analysis in the blade attachment regions is presented as a function of coefficient of friction and primary and secondary crystal orientation, Stress results are used to discuss fretting fatigue failure analysis of SSME blades. Attachment stresses are seen to reach peak values at locations where fretting cracks have been observed. Fretting stresses at the attachment region are seen to vary significantly as a function of crystal orientation. Attempts to adapt techniques used for estimating fatigue life in the airfoil region, for life calculations in the attachment region, are presented. An effective model for predicting crystallographic crack initiation under mixed mode loading is required for life prediction under fretting action.

Arakere, Nagaraj K.↗
DOE OSTI2022

Subgrain geometrically necessary dislocation density mapping in spalled Ta in three dimensions

Here, in this work, the intragranular distributions of the densities of geometrically necessary dislocations (GNDs) generated in a polycrystalline tantalum (Ta) sample loaded in shock compression to spall are investigated. The sample studied is a highly resolved three-dimensional (3D) map of the orientations, grain boundary morphology, and voids across a 0.276mm 3 (with sample dimensions of 688.5µm x 669µm x 600µm) region of the microstructure about the spall plane obtained by TriBeam tomography. We present a formulation for calculating the crystallographic screw and edge character GND densities at a material point within body centered cubic (BCC) crystals when provided any number of potential slip systems or modes. Combining the 3D characterization, GND formulation, and a sample containing ≈ 6000 grains, we sought statistically relevant correlations between GND density per grain with grain size, grain orientation, void formation, and proximity from the spall plane. We show that GND density per grain increases with decreasing distance from the spall plane. Most grains had heterogeneously distributed GND densities but were free of any detectable voids, at least within the ≈ 1.5µm resolution of the characterization technique. It is found that the GND density for most grains is insensitive to grain size and grain orientation. Only the fraction of grains with the highest GND densities tended to have a [001] parallel to shock-direction orientation. Intragranular 3D maps of GNDs reveals that grains that contain voids have high GND density concentrations in the intragranular region immediately surrounding the void. The local intragranular GND mapping also showed voids that are connected to grain boundaries preferred to grow into the grain with the larger size, regardless of orientation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Dislocation‐Driven Formation of Oriented Macroperiodic Metastructures of Curved Single Crystal Lattices in Glass

Abstract Single crystals fabricated in glass by localized heating can develop uniquely deformed lattices stabilized by the surrounding amorphous medium. The development of lattice curvature appears to be intrinsic to the crystal growth process in some systems, while the result of the locally changing crystallography in others. In this work, a model laser‐fabricated rotating lattice Sb 2 S 3 crystal grown in stoichiometric glass is used to demonstrate fabrication of novel macroperiodic metastructures that utilize intrinsic lattice curvature superimposed with subtle crystallographic influences. The limited availability of slip systems drives the lattice curvature magnitude to vary with crystal growth direction, maximizing for lattices aligned with the predominant Burgers vector along with corresponding increases in dislocation density. Misaligned lattice orientations form smaller secondary lattice curvatures arising from misaligned Burgers vectors with further elastic contributions. Over extended crystal growth, these secondary components align the lattice to rotate about either the <001> or <010> crystal axes forming repeating metastructures of lattice orientation with periodicity 20–160 microns in length. The mechanistic approach used in this work may be expanded to other systems with known slip systems to better understand and design macroperiodic metastructures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Experimental verification of a crystal plasticity-based simulation framework for predicting microstructure and geometric shape changes: Application to bending and Taylor impact testing of Zr

This paper is concerned with experimental verification of a recently developed multi-scale simulation framework for plastic deformation of metallic materials from quasi-static to impact deformation conditions. The framework is a visco-plastic self-consistent (VPSC) polycrystalline model embedded in an implicit finite element method (FE-VPSC) to provide a microstructure-sensitive constitutive response at each material point. Each material point of the FEM model is a polycrystalline aggregate with crystallographic deformation mechanisms operating at the single crystal scale with their evolving activity based on a dislocation density-based hardening law and texture. Four beams and three cylinders machined in different orientations from a textured plate of high-purity zirconium are tested quasi-statically in 4-point bending and at speeds of 100 m/s, 170 m/s and 243 m/s during Taylor impact tests, respectively. The variation in dimensional changes resulting from different sample orientations in the plate with respect to loading directions is measured for each sample. Moreover, texture and twinning characterization is performed using electron backscattered diffraction (EBSD). The deformation processes and underlying evolution of microstructure are successfully simulated using the FE-VPSC framework. In doing so, the model parameters are optimized and validated across a broad range of strain rates and temperatures. Simulation results in terms of geometrical changes and microstructural evolution are compared with the experimental measurements. The model predicts anisotropic material flow resulting from the hard-to-deform crystallographic directions, the development of gradients in texture and twinning through the geometries, tension–compression asymmetry, as well as the extent of plasticity under impact.

42 ENGINEERING↗
DOE OSTI2024

Suppressing metal corrosion through identification of optimal crystallographic plane for Zn batteries

Direct use of metals as battery anodes could significantly boost the energy density, but suffers from limited cycling. To make the batteries more sustainable, one strategy is mitigating the propensity for metals to form random morphology during plating through orientation regulation, e.g., hexagonal Zn platelets locked horizontally by epitaxial electrodeposition or vertically aligned through Zn/electrolyte interface modulation. Current strategies center around obtaining (002) faceted deposition due to its minimum surface energy. Here, benefiting from the capability of preparing a library of faceted monocrystalline Zn anodes and controlling the orientation of Zn platelet deposits, we challenge this conventional belief. We show that while monocrystalline (002) faceted Zn electrode with horizontal epitaxy indeed promises the highest critical current density, the (100) faceted electrode with vertically aligned deposits is the most important one in suppressing Zn metal corrosion and promising the best reversibility. Such uniqueness results from the lowest electrochemical surface area of (100) faceted electrode, which intrinsically builds upon the surface atom diffusion barrier and the orientation of the pallets. These new findings based on monocrystalline anodes advance the fundamental understanding of electrodeposition process for sustainable metal batteries and provide a paradigm to explore the processing–structure–property relationships of metal electrodes.

25 ENERGY STORAGE↗
NASA NTRS1988

A crystallographic model for nickel base single crystal alloys

The purpose of this research is to develop a tool for the mechanical analysis of nickel-base single-crystal superalloys, specifically Rene N4, used in gas turbine engine components. This objective is achieved by developing a rate-dependent anisotropic constitutive model and implementing it in a nonlinear three-dimensional finite-element code. The constitutive model is developed from metallurgical concepts utilizing a crystallographic approach. An extension of Schmid's law is combined with the Bodner-Partom equations to model the inelastic tension/compression asymmetry and orientation-dependence in octahedral slip. Schmid's law is used to approximate the inelastic response of the material in cube slip. The constitutive equations model the tensile behavior, creep response and strain-rate sensitivity of the single-crystal superalloys. Methods for deriving the material constants from standard tests are also discussed. The model is implemented in a finite-element code, and the computed and experimental results are compared for several orientations and loading conditions.

Dame, L. T.↗
DOE OSTI2026

Unsupervised Segmentation and Clustering Workflow for Efficient Processing of 4D-STEM and 5D-STEM Data

Four-dimensional scanning transmission electron microscopy (4D-STEM) enables mapping of diffraction information with nanometer-scale spatial resolution, offering detailed insight into local structure, orientation, and strain. However, as data dimensionality and sampling density increase, particularly for in situ scanning diffraction experiments (5D-STEM), robust segmentation of structurally consistent behavior across sequential measurements becomes essential for efficient and physically meaningful analysis. Here, we introduce a clustering framework that identifies crystallographically distinct domains from 4D-STEM datasets. By using local diffraction-pattern similarity as a metric, the method extracts closed contours delineating spatially contiguous regions. This approach produces cluster-averaged diffraction patterns that improve signal quality while reducing data volume by orders of magnitude, enabling rapid and accurate orientation, phase, and strain mapping. We demonstrate the applicability of this approach to in situ liquid-cell 4D-STEM data of gold nanoparticle growth. Our method provides a scalable and generalizable route for spatially coherent segmentation, data compression, and quantitative structure–strain mapping across diverse 4D-STEM modalities. The full analysis code and example workflows are publicly available to support reproducibility and reuse.

4D-STEM↗
DOE OSTI2020

Pattern-matching indexing of Laue and monochromatic serial crystallography data for applications in materials science

Serial crystallography data can be challenging to index, as each frame is processed individually, rather than being processed as a whole like in conventional X-ray single-crystal crystallography. An algorithm has been developed to index still diffraction patterns arising from small-unit-cell samples. The algorithm is based on the matching of reciprocal-lattice vector pairs, as developed for Laue microdiffraction data indexing, combined with three-dimensional pattern matching using a nearest-neighbors approach. As a result, large-bandpass data (e.g. 5–24 keV energy range) and monochromatic data can be processed, the main requirement being prior knowledge of the unit cell. Furthermore, angles calculated in the vicinity of a few theoretical and experimental reciprocal-lattice vectors are compared, and only vectors with the highest number of common angles are selected as candidates to obtain the orientation matrix. Global matching on the entire pattern is then checked. Four indexing options are available, two for the ranking of the theoretical reciprocal-lattice vectors and two for reducing the number of possible candidates. Furthermore, the algorithm has been used to index several data sets collected under different experimental conditions on a series of model samples. Additionally, knowing the crystallographic structure of the sample and using this information to rank the theoretical reflections based on the structure factors helps the indexing of large-bandpass data for the largest-unit-cell samples. For small-bandpass data, shortening the candidate list to determine the orientation matrix should be based on matching pairs of reciprocal-lattice vectors instead of triplet matching.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Synergic grain boundary segregation and precipitation in W- and W-Mo-containing high-entropy borides

The structures of W- and W-Mo-containing high-entropy borides (HEBs) are systematically studied by combining atomic-resolution transmission electron microscopy imaging, electron diffraction, and chemical analysis. Here, we reveal that W or W-Mo addition in HEBs leads to segregation of these elements to the grain boundaries (GBs). In the meantime, W- or W-Mo-rich precipitates also form along the GBs. Crystallographic analysis and atomic-scale imaging show that the GB precipitates in both W- and W-Mo-containing HEBs have a cube-on-cube orientation relationship with the matrix. With further strain analysis, the coherency of the precipitate/matrix interface is validated. Nanoindentation tests show that the simultaneous GB segregation and coherent precipitation, as a supplement to the grain hardening, provide additional hardening of the HEBs. Our work provides an in-depth understanding of the GB segregation and precipitation behaviors of HEBs. It suggests that GB engineering could be potentially used for optimizing the performance of high-entropy ceramics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

High acoustic velocity x -cut lithium niobate sub-terahertz electromechanics

Micromechanical resonators operating above 100 GHz are favorable candidates for quantum physics studies due to their stronger ability to withstand thermal fluctuations, allowing them to remain in the quantum ground state even at kelvin temperatures. Furthermore, electromechanical resonators at sub-terahertz frequencies enable high-speed data transfer in modern communication technologies, making them attractive for communication industries. Recently, sub-terahertz electromechanics has been demonstrated on z-cut thin-film lithium niobate. Yet, the x-cut thin-film lithium niobate is more advantageous for scaling above 100 GHz due to its faster acoustic velocity. Here, we report sub-terahertz electromechanics on x-cut thin-film lithium niobate utilizing the thickness-longitudinal mode. In addition, we study the orientation dependence of these mechanical resonators due to the anisotropy of lithium niobate. We find that devices with a cross section close to the xy plane can be more efficiently excited, in contrast to those near the xz plane. This difference stems from the orientation-dependent nature of the e12 piezoelectric coupling element of the x-cut lithium niobate film. This investigation could assist in optimizing resonator designs by choosing the crystallographic direction that offers the best performance for specific functionalities.

Physics↗
DOE OSTI2026

Magnetization orientation-dependent Shubnikov-de Haas oscillations in ferromagnetic Weyl semimetal Co 3 Sn 2 S 2

We report a study of Shubnikov–de Haas oscillations in high-quality single crystals of ferromagnetic Weyl semimetal Co 3 Sn 2 S 2 . The Fermi surfaces resolved in our experiments are three-dimensional and reflect an underlying trigonal crystallographic symmetry. Combined with density functional calculations, we identify that multiple Fermi surfaces in the system—of both electron and hole nature—arise from the energy dispersion of the (spin-orbit gapped) mirror-protected nodal rings. We observe an evolution of the Fermi surfaces with in-plane magnetic fields, in contrast to field perpendicular to the kagome lattice planes, which has little effect. Viewed alongside the easy-axis anisotropy of the system, our observation reveals an evolution of the electronic structure of Co 3 Sn 2 S 2 —including the Weyl points—with the ferromagnetic moment orientation. Through the case study of Co 3 Sn 2 S 2 , our results provide concrete experimental evidence of an anisotropic interplay via spin-orbit coupling between the magnetic degrees of freedom and electronic band singularities, which has long been expected in semimetallic and metallic magnetic systems.

36 MATERIALS SCIENCE↗
NASA NTRS1988

Constitutive and life modeling of single crystal blade alloys for root attachment analysis

Work to develop fatigue life prediction and constitutive models for uncoated attachment regions of single crystal gas turbine blades is described. At temperatures relevant to attachment regions, deformation is dominated by slip on crystallographic planes. However, fatigue crack initiation and early crack growth are not always observed to be crystallographic. The influence of natural occurring microporosity will be investigated by testing both hot isostatically pressed and conventionally cast PWA 1480 single crystal specimens. Several differnt specimen configurations and orientations relative to the natural crystal axes are being tested to investigate the influence of notch acuity and the material's anisotropy. Global and slip system stresses in the notched regions were determined from three dimensional stress analyses and will be used to develop fatigue life prediction models consistent with the observed lives and crack characteristics.

Meyer, T. G.↗
NASA NTRS2001

Structure-Property Correlations in Al-Li Alloy Integrally Stiffened Extrusions

The objective of this investigation was to establish the relationship between mechanical property anisotropy, microstructure and crystallographic texture in integrally 'T'-stiffened extruded panels fabricated from the Al-Li alloys 2195, 2098 and 2096. In-plane properties were measured as a function of orientation at two locations in the panels, namely mid-way between (Skin), and directly beneath (Base), the integral 'T' stiffeners. The 2195 extrusion exhibited the best combination of strength and toughness, but was the most anisotropic. The 2098 extrusion exhibited lower strength and comparable toughness, but was more isotropic than 2195. The 2096 extrusion exhibited the lowest strength and poor toughness, but was the most isotropic. All three alloys exhibited highly elongated grain structures and similar location-dependent variations in grain morphology. The textural characteristics comprised a beta + <100> fiber texture, similar to rolled product, in the Skin regions and alpha <111> + <100> fiber texture, comparable to axisymmetric extruded product, in the Base regions. In an attempt to quantitatively correlate texture with yield strength anisotropy, the original 'full constraint' Taylor model and a variant of the 'relaxed constraint' model, explored by Wert et al., were applied to the data. A comparison of the results revealed that the Wert model was consistently more accurate than the Taylor model.

Hales, Stephen J.↗