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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Constrained patterning of orientated metal chalcogenide nanowires and their growth mechanism

One-dimensional metallic transition-metal chalcogenide nanowires (TMC-NWs) hold promise for interconnecting devices built on two-dimensional (2D) transition-metal dichalcogenides, but only isotropic growth has so far been demonstrated. Here we show the direct patterning of highly oriented Mo 6 Te 6 NWs in 2D molybdenum ditelluride (MoTe 2 ) using graphite as confined encapsulation layers under external stimuli. The atomic structural transition is studied through in-situ electrical biasing the fabricated heterostructure in a scanning transmission electron microscope. Atomic resolution high-angle annular dark-field STEM images reveal that the conversion of Mo 6 Te 6 NWs from MoTe 2 occurs only along specific directions. Combined with first-principles calculations, we attribute the oriented growth to the local Joule-heating induced by electrical bias near the interface of the graphite-MoTe 2 heterostructure and the confinement effect generated by graphite. Using the same strategy, we fabricate oriented NWs confined in graphite as lateral contact electrodes in the 2H-MoTe 2 FET, achieving a low Schottky barrier of 11.5 meV, and low contact resistance of 43.7 Ω µm at the metal-NW interface. Our work introduces possible approaches to fabricate oriented NWs for interconnections in flexible 2D nanoelectronics through direct metal phase patterning.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A two-directional vibrational probe reveals different electric field orientations in solution and an enzyme active site

We report the catalytic power of an electric field depends on its magnitude and orientation with respect to the reactive chemical species. Understanding and designing new catalysts for electrostatic catalysis thus requires methods to measure the electric field orientation and magnitude at the molecular scale. We demonstrate that electric field orientations can be extracted using a two-directional vibrational probe by exploiting the vibrational Stark effect of both the C=O and C–D stretches of a deuterated aldehyde. Combining spectroscopy with molecular dynamics and electronic structure partitioning methods, we demonstrate that, despite distinct polarities, solvents act similarly in their preference for electrostatically stabilizing large bond dipoles at the expense of destabilizing small ones. In contrast, we find that for an active-site aldehyde inhibitor of liver alcohol dehydrogenase, the electric field orientation deviates markedly from that found in solvents, which provides direct evidence for the fundamental difference between the electrostatic environment of solvents and that of a preorganized enzyme active site.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Step engineering for nucleation and domain orientation control in WSe 2 epitaxy on c -plane sapphire

In this study, epitaxial growth of two-dimensional transition metal dichalcogenides on sapphire has emerged as a promising route to wafer-scale single-crystal films. Steps on the sapphire act as sites for transition metal dichalcogenide nucleation and can impart a preferred domain orientation, resulting in a substantial reduction in mirror twins. Here we demonstrate control of both the nucleation site and unidirectional growth direction of WSe 2 on c-plane sapphire by metal–organic chemical vapour deposition. The unidirectional orientation is found to be intimately tied to growth conditions via changes in the sapphire surface chemistry that control the step edge location of WSe 2 nucleation, imparting either a 0° or 60° orientation relative to the underlying sapphire lattice. The results provide insight into the role of surface chemistry on transition metal dichalcogenide nucleation and domain alignment and demonstrate the ability to engineer domain orientation over wafer-scale substrates.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Estimation of the orientation of stress in the Earth’s crust without earthquake or borehole data

Abstract Mechanical stress acting in the Earth’s crust is a fundamental property that is important for a wide range of scientific and engineering applications. The orientation of maximum horizontal compressive stress can be estimated by inverting earthquake source mechanisms and measured directly from borehole-based measurements, but large regions of the continents have few or no observations. Here we present an approach to determine the orientation of maximum horizontal compressive stress by measuring stress-induced anisotropy of nonlinear susceptibility, which is the derivative of elastic modulus with respect to strain. Laboratory and Earth experiments show that nonlinear susceptibility is azimuthally dependent in an anisotropic stress field and is maximum in the orientation of maximum horizontal compressive stress. We observe this behavior in the Earth—in Oklahoma and New Mexico, U.S.A, where maximum nonlinear susceptibility coincides with the orientation of maximum horizontal compressive stress measured using traditional methods. Our measurements use empirical Green’s functions and solid-earth tides and can be applied at different temporal and spatial scales.

58 GEOSCIENCES↗
DOE OSTI2021

Local orientation of chains at crystal/amorphous interfaces buried in isotactic polypropylene thin films

A better understanding of the aggregation states of polymer chains in thin films is of pivotal importance for developing thin film polymer devices in addition to its inherent scientific interest. Here we report the preferential orientation of the crystalline lamellae for isotactic polypropylene (iPP) in spin-coated films by grazing incidence of wide-angle X-ray diffraction in conjunction with sum frequency generation vibrational spectroscopy, which provides information on the local conformation of chains at crystal/amorphous interfaces buried in a thin film. The crystalline orientation of iPP, which formed cross-hatched lamellae induced by lamellar branching, altered from a mixture of edge-on and face-on mother lamellae to preferential face-on mother lamellae with decreasing thickness. Here, the orientation of methyl groups at the crystal/amorphous interfaces in the interior region of the iPP films changed, accompanied by a change in the lamellar orientation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Surface enrichment dictates block copolymer orientation

Orientation of block copolymer (BCP) morphology in thin films is critical to applications as nanostructured coatings. Despite being well-studied, the ability to control BCP orientation across all possible block constituents remains challenging. Here, in this study, we deploy coarse-grained molecular dynamics simulations to study diblock copolymer ordering in thin films, focusing on chain makeup, substrate surface energy, and surface tension disparity between the two constituent blocks. We explore the multi-dimensional parameter space of ordering using a machine-learning approach, where an autonomous loop using a Gaussian process (GP) control algorithm iteratively selects high-value simulations to compute. The GP kernel was engineered to capture known symmetries. The trained GP model serves as both a complete map of system response, and a robust means of extracting material knowledge. We demonstrate that the vertical orientation of BCP phases depends on several counter-balancing energetic contributions, including entropic and enthalpic material enrichment at interfaces, distortion of morphological objects through the film depth, and of course interfacial energies. BCP lamellae are found more resistant to these effects, and thus more robustly form vertical orientations across a broad range of conditions; while BCP cylinders are found to be highly sensitive to surface tension disparity.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
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 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 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 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↗
DOE OSTI2022

Orientation to NPHR: Scripts for Training

The IAEA is training staff to train member states to use the Nuclear Power Human Resources (NPHR) model, developed at LANL, to examine their human resource plans. Part of the NPHR training involves orienting users to the files used by NPHR, namely the data file and the model files. To assist the IAEA trainers, the scripts in this document were developed for conducting the orientation sections. The scripts are intended to be used as resources for the trainers to develop their ability to deliver the orientation and not as scripts to be read to a training workshop. The scripts are accompanied by video recordings to illustrate what the trainers will show participants during the orientation.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗