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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Avoiding polar catastrophe in the growth of polarly orientated nickel perovskite thin films by reactive oxide molecular beam epitaxy

By means of the state-of-the-art reactive oxide molecular beam epitaxy, we synthesized (001)- and (111)-orientated polar LaNiO{sub 3} thin films. In order to avoid the interfacial reconstructions induced by polar catastrophe, screening metallic Nb-doped SrTiO{sub 3} and iso-polarity LaAlO{sub 3} substrates were chosen to achieve high-quality (001)-orientated films in a layer-by-layer growth mode. For largely polar (111)-orientated films, we showed that iso-polarity LaAlO{sub 3} (111) substrate was more suitable than Nb-doped SrTiO{sub 3}. In situ reflection high-energy electron diffraction, ex situ high-resolution X-ray diffraction, and atomic force microscopy were used to characterize these films. Our results show that special attentions need to be paid to grow high-quality oxide films with polar orientations, which can prompt the explorations of all-oxide electronics and artificial interfacial engineering to pursue intriguing emergent physics like proposed interfacial superconductivity and topological phases in LaNiO{sub 3} based superlattices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Magnetic domain configuration of (111)-oriented LaFeO 3 epitaxial thin films

In antiferromagnetic spintronics control of the domains and corresponding spin axis orientation is crucial for devices. Here we investigate the antiferromagnetic axis in (111)-oriented LaFeO 3 SrTiO 3 , which is coupled to structural twin domains. The structural domains have either the orthorhombic a- or b-axis along the in-plane <1$\bar{1}$0> cubic directions of the substrate, and the corresponding magnetic domains have the antiferromagnetic axis in the sample plane. Six degenerate antiferromagnetic axes are found corresponding to the <1$\bar{1}$0> and <11$\bar{2}$> in-plane directions. This is in contrast to the biaxial anisotropy in (001)-oriented films and reflects how crystal orientation can be used to control magnetic anisotropy in antiferromagnets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Graphite to diamond transformation under shock compression: Role of orientational order

To gain insight into the role of orientational order on the shock-induced graphite to diamond phase transformation, three pyrolytic graphite types having different orientational orders were shock-compressed along the average c -axis to peak stresses between 35 and 69 GPa. The materials studied were ZYB-grade highly oriented pyrolytic graphite (HOPG), ZYH-grade HOPG, and as-deposited pyrolytic graphite (PG) having mosaic spreads of 0.8° ± 0.2°, 3.5° ± 1.5°, and ~45°, respectively. Wave profiles, obtained using laser interferometry, show a multiple-wave structure with a distinct, rapid (<10 ns) rise to the high-pressure phase for each graphite type. Multiple-wave profiles, first observed in this study for the less ordered ZYH-grade HOPG and PG samples, show that somewhat poorly oriented pyrolytic graphites also undergo a well-defined phase transformation. Previously, rapid transformation was reported for ZYB-grade but not ZYH-grade HOPG. The measured wave profiles for both HOPG grades are very similar and both grades show a ~22 GPa transformation stress. In contrast, the PG wave profiles are quite different and show a ~46 GPa transformation stress. The continuum results (stress-density states) presented here cannot distinguish between the different high-pressure phases [hexagonal diamond (HD) or cubic diamond] reported in recent x-ray studies. Because ZYB-grade HOPG was recently shown to transform to HD and due to the similar peak states for both HOPG grades, it seems likely that ZYH-grade also transforms into HD. In conclusion, the very different shock responses of PG and HOPG suggest different transformation mechanisms for PG and HOPG, but the high-pressure PG phase remains unclear in the present work.

58 GEOSCIENCES↗
DOE OSTI2014

Asymmetry and non-random orientation of the inflight effective beam pattern in the WMAP data

Tentative evidence for statistical anisotropy in the Wilkinson Microwave Anisotropy Probe data was alleged to be due to 'insufficient handling of beam asymmetries'. In this paper, we investigate this issue and develop a method to estimate the shape of the inflight effective beam, particularly the asymmetry and azimuthal orientation. We divide the whole map into square patches and exploit the information in the Fourier space. For patches containing bright extragalactic point sources, we can directly estimate their shapes, from which the inflight effective beam can be estimated. For those without, we estimate the pattern from iso-power contours in two-dimensional Fourier space. We show that the inflight effective beam convolving the signal is indeed non-symmetric for most of the sky, and it is not randomly oriented. Around the ecliptic poles, however, the asymmetry is smaller due to the averaging effect from different orientations of the beam from the scan strategy. The orientations of the effective beam with significant asymmetry are parallel to the lines of ecliptic longitude. In the foreground-cleaned Internal Linear Combination map, however, the systematics caused by beam effect is significantly lessened.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Orientation-dependent fatigue damage in planar slip metals

Shear banding as a ubiquitous phenomenon is mostly observed in planar slip metals under complex plastic deformation conditions, especially in cyclic deformation. The deformation substructures and local damages during fatigue vary from grain to grain, which depends greatly on the crystallographic orientation. Despite previous extensive studies, the orientation-dependent deformation substructure is still elusive due to the complexity of damage evolution and the limitation of spatial resolution in both reciprocal and real sample spaces by conventional characterization methods. In this study, we conducted synchrotron-based X-ray micro-diffraction (mu XRD) experiments to explore the dependence of localized elastic strains on grain orientation. It is demonstrated that the typical intersection of slip shear bands (SSBs) with Lomer-Cottrell locks (LCLs) are the potential damage locations, which are most likely to form in the near [001]//LD grains. The advanced. XRD with ability of spatially quantify the localized strains/fine orientations opens new opportunities for understanding the microscopic mechanisms of damage and failure in bulk materials.

Li, R G↗
DOE OSTI2024

Relative molecular orientation can impact the onset of plasticity in molecular crystals

Abstract Creating or moving dislocations is the first step to dissipating mechanical energy via plastic deformation under contact loading. In molecular crystals there is both a lattice that defines crystal orientation and a relative orientation of the basis of the molecules. We define a normalization parameter which relates strain at yield, the hardness of the bulk crystal, and a distance parameter analogous to a Burgers vector that nominally predicts the relative ease of initiating plasticity in this broad class of materials. Analyzing the yield behavior of 10 different molecular crystals of varying space groups shows the inter-molecular orientation predicts the experimentally observed applied stress needed to nucleate dislocations. When molecules are oriented ‘parallel’ relative to one another the normalized maximum shear stress at the onset of plasticity is on the order of 3–5 times lower than when molecules within the crystal are ‘anti-parallel’, and molecules with a more equiaxed shape fall in between these bounds. This provides an initial indication of a structural feature which predicts the relative ease of initiating plasticity during contact loading in molecular crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Retrieval of the molecular orientation distribution from atom-pair angular distributions

Imaging laser-induced rotational dynamics is an important and active field due to its applications in capturing reactions in the molecular frame and in molecular imaging. Experimental measurement of the molecular orientation distribution, as a function of the Euler angles, has only been demonstrated for special cases when the detectable signal is generated along the molecular symmetry axis. Here we developed the general theory that maps the probability density distribution of the molecular orientation to the atom-pair angular distributions for nonlinear molecules. With the theory, the molecular orientation distribution can be retrieved from the measured atom-pair angular distribution, which we demonstrate experimentally using ultrafast electron diffractive imaging of impulsively aligned trifluoro-iodomethane molecules. Here, the retrieved molecular orientation distribution is in good agreement with direct numerical simulations of the time-dependent Schrodinger equation using the experimental conditions. Unlike the existing retrieval methods, the retrieval method does not require solving Schrodinger equation, works for any alignment method, and is in principle applicable to asymmetric top molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

An Edge Alignment-Based Orientation Selection Method for Neutron Tomography

Neutron computed tomography (nCT) is a 3D char-acterization technique used to image the internal morphology or chemical composition of samples in biology and materials sciences. A typical workflow involves placing the sample in the path of a neutron beam, acquiring projection data at a predefined set of orientations, and processing the resulting data using an analytic reconstruction algorithm. Typical nCT scans require hours to days to complete and are then processed using conventional filtered back-projection (FBP), which performs poorly with sparse views or noisy data. Hence, the main methods in order to reduce overall acquisition time are the use of an improved sampling strategy combined with the use of advanced reconstruction methods such as model-based iterative reconstruction (MBIR). In this paper, we propose an adaptive orientation selection method in which an MBIR reconstruction on previously-acquired measurements is used to define an objective function on orientations that balances a data-fitting term promoting edge alignment and a regularization term promoting orientation diversity. Using simulated and experimental data, we demonstrate that our method produces high-quality reconstructions using significantly fewer total measurements than the conventional approach.

Yang, Diyu↗
DOE OSTI2021

Shear wave generation by mode conversion in picosecond ultrasonics: Impact of grain orientation and material properties

Abstract Picosecond ultrasonics has seen wide application in the investigation of interfaces in semiconductors and 3D imaging in biological systems. Shear ultrasonic waves are important for elastic constant and grain orientation measurement in ceramic materials. In this study, we investigate the impact of grain orientation and material's elastic properties on the generation efficiency of shear waves by mode conversion at a transducer thin film/substrate interface. The solution of acoustic wave equations suggests that crystal grain orientation has a strong impact on the generated shear wave amplitude. This dependence is found to be closely related to the magnitude of longitudinal component of wave displacements. The applicability of analytical model is validated by the experimental results from time‐domain Brillouin scattering. Moreover, material properties determine acoustic wave amplitudes based on the acoustic mismatch model and, particularly, large elastic anisotropy defined by Zener ratio favors strong shear waves. In the light of this analysis, several recommendations on suitable grain orientations and film materials are made to facilitate shear wave detection.

Wang, Yuzhou↗
DOE OSTI2020

Control-Oriented Modeling of Lithium-Ion Batteries

Battery management systems (BMSs), which monitor and optimize performance while ensuring safety, require control-oriented models, i.e., models tailored to the design and implementation of estimation and control algorithms. Physics-based electrochemical models describe detailed battery phenomena, but are too computationally intensive for use in estimation and control applications. Single particle models (SPMs), which retain some of the physics of electrochemical models, are often used for control-oriented battery modeling since they are computationally efficient; however, they are only valid over very low frequency ranges and C-rates. Empirical equivalent circuit models (ECMs) are also used for control-oriented battery modeling since they are computationally efficient and can describe battery behavior over wide frequency ranges; however, they provide no physical understanding of the battery and, therefore, have limited applicability. Further, fractional order terms (e.g., Warburg impedances) are often employed, making the models unwieldy for use in the time domain. This work provides a control-oriented battery model that combines the benefits of SPM and ECM models, while overcoming their limitations. The proposed model incorporates some of the battery physics found in electrochemical models, can easily be used in both the time and frequency domains, and describes battery behavior over its entire frequency range. A linearized single particle model, which incorporates key electrochemical parameters, is used for modeling battery physics at very low frequencies. For low frequencies, integer-order linear systems are used to approximate diffusion physics described by Warburg impedances, and high frequency behavior is modeled by the double layer capacitance effect. The proposed battery model is more computationally efficient than full electrochemical models since it does not require the solution of PDEs, is accurate for a wider frequency range than the SPM considered in this paper, and does not suffer from the unwieldiness and limited applicability of empirical ECMs. Finally, the model is validated in the time and frequency domains via a comparison to pseudo-two-dimensional (P2D) model simulations and experimental data.

25 ENERGY STORAGE↗
DOE OSTI2026

Solid-phase heteroepitaxy of oriented Sb 2 Se 3 on GaAs for birefringent thin films

Here, we investigate the amorphous-to-crystalline transformation of antimony selenide (Sb 2 Se 3 ) on UHV-prepared GaAs (001) substrates. In the bulk orthorhombic form, Sb 2 Se 3 is a layered quasi-1D semiconductor with highly anisotropic properties of interest for optical and electronic devices. We find that an amorphous layer deposited by molecular beam epitaxy annealed at or above 230 °C yields a textured-epitaxial structure among some randomly oriented domains. The textured-epitaxial Sb 2 Se 3 grains are oriented with the covalently bonded “1D axis” constrained in-plane to GaAs [110] and with multiple van der Waals (hk0) orientations out-of-plane. The same texture was achieved exclusively without randomly oriented grains using continuous-wave laser radiation, highlighting the use of thermal and optical methods to yield anisotropic crystalline Sb 2 Se 3 films directly from the amorphous phase. Polarized reflectance and polarized microscopy confirm the unique state of in-plane birefringence in the crystallized thin film. Overall, we show that solid-phase heteroepitaxy provides additional pathways to the integration of low-symmetry chalcogenide semiconductors for demanding applications where the inherent anisotropy needs to be preserved.

Xiao, Kelly [Stanford Univ., CA (United States)] (↗
DOE OSTI2018

Changes in the Structure and Mechanical Properties of Hard Elastic and Porous Polypropylene Films upon Annealing and Orientation

The effect of the annealing temperature on the characteristics of hard elastic polypropylene samples obtained by annealing of extruded films and having an oriented lamellar structure is studied. It is established using the methods of X-ray scattering and differential scanning calorimetry that the lamellae thickness, the large period, and the degree of orientation of the folded lamellae increase with an increase in the annealing temperature, which is accompanied by an increase in the melting temperature and enthalpy. Porous films are obtained by uniaxial extension of the annealed samples in the orientation direction. It is shown that the porosity and permeability of the porous films increase with an increase in the annealing temperature, owing to an increase in the number and sizes of the through channels. The mechanical characteristics (strength, elastic modulus, and break elongation) of the hard elastic and porous films are measured, and their relationship with changes in the structure and orientation of the samples, depending on the annealing temperature, is established.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Applying an Oriented Divergence Theorem to Swept Face Remap

Here we present a novel oriented divergence theorem and apply the results to a swept face remap method (conservative data transfer between two meshes) in arbitrary Langrangian–Eulerian hydrodynamics. In our setting, we compute the material flux along swept regions between corresponding faces in the source and target meshes. Since the swept region may add material, subtract material, or do both when it intersects itself, we cannot apply the conventional divergence theorem without accounting for orientation and self-overlaps. In this work, we encode the swept region orientation and geometry with a map from the unit n -dimensional cube, and then apply an oriented analog of divergence theorem to compute the material flux. We present efficient implementation strategies for the presented method. We also provide numerical evidence supporting our results and discuss extensions to more general mesh topologies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Site specific control of crystallographic grain orientation through electron beam additive manufacturing

Site specific control of the crystallographic orientation of grains within metal components has been unachievable prior to the advent of metals additive manufacturing (AM) technologies. To demonstrate the capability, the growth of highly misoriented micron-scale grains outlining the letters D, O, and E, through the thickness of a 25.4 mm tall bulk block comprised of primarily columnar [001] oriented grains made of the nickel-base superalloy Inconel 718 was promoted. To accomplish this, electron beam scan strategies were developed based on principles of columnar to equiaxed transitions during solidification. Through changes in scan strategy, the electron beam heat source can rapidly change between point and line heat source modes to promote steady state and/or transient thermal gradients and liquid-solid interface velocity. With this approach, an equiaxed-solidification in the regions bounding the letters D, O, and E was achieved. The through thickness existence of the equiaxed grain structure outlining the letters within a highly columnar [001] oriented bulk was confirmed through characterizing the bulk specimen with energy-selective neutron radiography and confirming with a electron backscatter detection (EBSD). Here, this demonstration promotes the ability to build metal components with site-specific control on crystallographic orientation of grains using electron beam melting process.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Using galvanostatic electroforming of Bi 1–x Sb x nanowires to control composition, crystallinity, and orientation

When using galvanostatic pulse deposition, we studied the factors influencing the quality of electroformed Bi 1–x Sb x nanowires with respect to composition, crystallinity, and preferred orientation for high thermoelectric performance. Two nonaqueous baths with different Sb salts were investigated. The Sb salts used played a major role in both crystalline quality and preferred orientations. Nanowire arrays electroformed using an SbI 3 -based chemistry were polycrystalline with no preferred orientation, whereas arrays electroformed from an SbCl 3 -based chemistry were strongly crystallographically textured with the desired trigonal orientation for optimal thermoelectric performance. From the SbCl 3 bath, the electroformed nanowire arrays were optimized to have nanocompositional uniformity, with a nearly constant composition along the nanowire length. Moreover, nanowires harvested from the center of the array had an average composition of Bi 0.75 Sb 0.25 . However, the nanowire compositions were slightly enriched in Sb in a small region near the edges of the array, with the composition approaching Bi 0.70 Sb 0.30 .

36 MATERIALS SCIENCE↗
DOE OSTI2025

Phase-field modeling of orientation-dependent crack growth in ductile single crystals with anisotropic elasticity

Crack growth in ductile single crystals (DuSCs) is orientation dependent due to the anisotropies of crystal plasticity and elastic tensor. This study develops a phase-field model incorporating both crystal plasticity and crack growth and proposes a general method to decompose the elastic energy into compressive and tensile parts to prevent crack growth under compression in the phase-field description. The phase-field model, in combination with three Euler angles, is employed to simulate orientation-dependent crack growth in DuSCs. The contributions from crystal plasticity and anisotropic elasticity are compared, and the former is found to dominate in the anisotropy of crack growth in copper single crystals. Furthermore, the simulation results demonstrate that crystal orientation strongly affects the heterogeneous distribution of plastic strain and the interaction between plastic strain and crack growth. High-throughput phase-field simulations are performed with exhaustive crystal orientations, and the results are explained based on the anisotropy of the Taylor factor.

Computational Solid Mechanics↗
DOE OSTI2016

2015 Accomplishments-Tritium aging studies on stainless steel. Effects of hydrogen isotopes, crack orientation, and specimen geometry on fracture toughness

This study reports on the effects of hydrogen isotopes, crack orientation, and specimen geometry on the fracture toughness of stainless steels. Fracture toughness variability was investigated for Type 21-6-9 stainless steel using the 7K0004 forging. Fracture toughness specimens were cut from the forging in two different geometric configurations: arc shape and disc shape. The fracture toughness properties were measured at ambient temperature before and after exposure to hydrogen gas and compared to prior studies. There are three main conclusions that can be drawn from the results. First, the fracture toughness properties of actual reservoir forgings and contemporary heats of steel are much higher than those measured in earlier studies that used heats of steel from the 1980s and 1990s and forward extruded forgings which were designed to simulate reservoir microstructures. This is true for as-forged heats as well as forged heats exposed to hydrogen gas. Secondly, the study confirms the well-known observation that cracks oriented parallel to the forging grain flow will propagate easier than those oriented perpendicular to the grain flow. However, what was not known, but is shown here, is that this effect is more pronounced, particularly after hydrogen exposures, when the forging is given a larger upset. In brick forgings, which have a relatively low amount of upset, the fracture toughness variation with specimen orientation is less than 5%; whereas, in cup forgings, the fracture toughness is about 20% lower than that forging to show how specimen geometry affects fracture toughness values. The American Society for Testing Materials (ASTM) specifies minimum specimen section sizes for valid fracture toughness values. However, sub-size specimens have long been used to study tritium effects because of the physical limitation of diffusing hydrogen isotopes into stainless steel at mild temperatures so as to not disturb the underlying forged microstructure. This study shows that fracture toughness values of larger specimens are higher and more representative of the material’s fracture behavior in a fully constrained tritium reservoir. The toughness properties measured for sub-size specimens were about 65-75% of the values for larger specimens. While the data from sub-size specimens are conservative, they may be overly so. The fracture toughness properties from sub-size specimens are valuable in that they can be used for tritium effects studies and show the same trends and alloy differences as those seen from larger specimen data. Additional work is planned, including finite element modeling, to see if sub-size specimen data could be adjusted in some way to be more closely aligned with the actual material behavior in a fully constrained pressure vessel.

08 HYDROGEN↗
DOE OSTI2018

Toolpath generation from fiber orientation distribution

We define toolpaths as contours of a level-set function and fit these contours with a given fiber orientation distribution. To define the orientation error, we use the difference between the tangent vectors of these contours and the given fiber orientations. Our fit consist in an optimization problem where we minimize the orientation error subject to manufacturing constraints. Two examples are provided.

42 ENGINEERING↗