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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Orientation and Morphology of Calcite Nucleated under Floating Monolayers: A Magnesium-ion-enhanced Nucleation Study

We have studied the biomimetic growth of calcium carbonate crystals under floating monolayer templates, in the presence of Mg ions, using grazing incidence X-ray diffraction and SEM imaging. Crystals grown under sulfate monolayers nucleate from the (0 0 1) plane with and without Mg ions, while undergoing substantial changes in morphology. Crystals grown under alcohol monolayers nucleate from the (1 0 4) plane in the presence of Mg. X-ray data do not detect orientation in crystals grown under acid monolayers, but at higher Mg concentrations the resulting morphologies are indicative of template-nucleated growth. These results suggest that Mg provides living organisms a way to enhance the orientation and control the morphology of acid-templated crystals.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Formulation and characterization of a continuous crystal lattice orientation finite element method (LOFEM) and its application to dislocation fields

We report that since the 1950s, a large body of work has been published on connecting the curvature of a crystal lattice to geometrically necessary dislocations densities of a crystal lattice. Studying dislocation transmission through grains and across their boundaries requires the lattice curvature to be preserved. However, traditional crystal plasticity models and their numerical implementations do not formally preserve lattice curvature. In this paper, a continuous crystal lattice orientation finite element method (LOFEM) is proposed to rectify this impediment to the inclusion of dislocation-based constitutive models. The methodology is first presented, and then it is demonstrated for tension and compression deformations of a copper polycrystal. It is shown that under the same deformation histories, the lattice continuity constraint alters the evolving state in comparison to the traditional approach, including retarding the rate at which the crystallographic texture strengthens under monotonic deformation. Lastly, taking advantage of the finite element representation of the lattice orientation, the Nye tensor is computed on lattices misoriented by deformation and is subsequently used to compute evolving dislocation density distributions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Modeling Ti–6Al–4V using crystal plasticity, calibrated with multi-scale experiments, to understand the effect of the orientation and morphology of the α and β phases on time dependent cyclic loading

Classically, crystal plasticity modeling has used a range of constitutive equations, in which the incorporation of additional physics-based relationships typically results in additional model parameters. These additional parameters need to be reliably calibrated, which often necessitates the use of a range of experimental data acquired at multiple length scales. In this work, a crystal plasticity based finite element (CPFE) model for a dual-phase Titanium alloy, Ti–6Al–4V, is developed. The α and β phases of the microstructure are explicitly modeled. The model is calibrated using a systematic optimization routine and experimental data that consist of macroscopic stress-strain curves coupled with lattice strains on different crystallographic planes for the two phases. These experimental data were obtained from in situ high energy X-ray diffraction experiments for multiple material pedigrees, with varying crystallographic orientation distribution and β volume fractions. Depending on the thermomechanical-processing route and the heat treatment used to manufacture the alloy, Ti–6Al–4V can exist in a wide number of microstructural forms, which often results in the α and β phases either having well aligned slip systems (following the Burgers orientation relationship (BOR)) or possessing no alignment of the slip systems across the interphase boundary (not following the BOR). In this study, the fully-calibrated CPFE model is used to gain a comprehensive understanding of the deformation behavior of Ti–6Al–4V, specifically, the effect of microstructures that follow the BOR (or not) on time-dependent cyclic loading (including the effects of dwell hold times).

36 MATERIALS SCIENCE↗
DOE OSTI2013

Enhancing nanoscale SEM image segmentation and reconstruction with crystallographic orientation data and machine learning

Current methods of image segmentation and reconstructions from scanning electron micrographs can be inadequate for resolving nanoscale gaps in composite materials (1–20 nm). Such information is critical to both accurate material characterizations and models of piezoresistive response. The current work proposes the use of crystallographic orientation data and machine learning for enhancing this process. It is first shown how a machine learning algorithm can be used to predict the connectivity of nanoscale grains in a Nickel nanostrand/epoxy composite. This results in 71.9% accuracy for a 2D algorithm and 62.4% accuracy in 3D. Finally, it is demonstrated how these algorithms can be used to predict the location of gaps between distinct nanostrands — gaps which would otherwise not be detected with the sole use of a scanning electron microscope. - Highlights: • A method is proposed for enhancing the segmentation/reconstruction of SEM images. • 3D crystallographic orientation data from a nickel nanocomposite is collected. • A machine learning algorithm is used to detect trends in adjacent grains. • This algorithm is then applied to predict likely regions of nanoscale gaps. • These gaps would otherwise be unresolved with the sole use of an SEM.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Highly c-axis oriented GaN films grown on free-standing diamond substrates for high-power devices

Highlights: {yields} GaN films are deposited on diamond substrates by ECR-PEMOCVD. {yields} Influence of deposition temperature on the properties of samples is investigated. {yields} Properties of GaN films are dependent on the deposition temperature. -- Abstract: GaN films with highly c-axis preferred orientation are deposited on free-standing thick diamond films by low temperature electron cyclotron resonance plasma enhanced metal organic chemical vapor deposition (ECR-PEMOCVD). The TMGa and N{sub 2} are applied as precursors of Ga and N, respectively. The quality of as-grown GaN films are systematically investigated as a function of deposition temperature by means of X-ray diffraction (XRD) analysis, Hall Effect measurement (HL), room temperature photoluminescence (PL) and atomic force microscopy (AFM). The results show that the dense and uniformed GaN films with highly c-axis preferred orientation are successfully achieved on free-standing diamond substrates under optimized deposition temperature of 400 {sup o}C, and the room temperature PL spectra of the optimized GaN film show a intense ultraviolet near band edge emission and a weak yellow luminescence. The obtained GaN/diamond structure has great potential for the development of high-power semiconductor devices due to its excellent heat dissipation nature.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Growth of (1 1 1) and (2 0 0) orientation cubic MgZnO thin films under different oxygen flow rate by PLD method and its difference in element composition and optical absorption characteristics

Under different migration energy of reactive Mg, Zn and O atoms from MgZnO target at different oxygen flow rate, (2 0 0) and (1 1 1) orientations MgZnO thin films with cubic structure were fabricated on fused quartz substrate by PLD method. And MgZnO thin film possesses relatively higher Zn composition and lower Mg composition when deposited more along (1 1 1) orientation. The band gap and UV absorption characteristics of MgZnO thin film do not change completely in accordance with the Mg/Zn atom ratio of MgZnO thin films deposited at different oxygen flow rate, but influenced more by the ratio between Mg and Zn atoms that combined with O atoms in MgZnO crystal lattice and the grain boundary density of MgZnO thin films deposited at different oxygen flow rate.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Enhanced photocatalytic treatment of Cr(VI) and phenol by monoclinic BiVO4 with {010}-orientation growth

Highlights: • Removal of Cr(VI) and phenol in wastewater was greatly improved. • The reduction and oxidation processes were enhanced on {010} and {110} facets. • The selective transfer of charge carriers enhanced their separation. - Abstract: Photocatalytic technology has unique advantages in the purification of organic wastewater containing chromium(VI). Simultaneously photodegradation efficiency of Cr(VI) and phenol was significantly enhanced over BiVO{sub 4} with {010}-oriented growth. In this study, the effect of pH values in photoreduction of Cr(VI) and concentrations of phenol in the simultaneous photocatalytic reaction process were systematically analyzed based on characterizations about material physical properties. The results suggested that the enhanced photocatalytic activity over {010}-oriented BiVO{sub 4} was attributed to sufficient utilization of surface junction between {010} and {110}. These junctions achieved higher separation efficiency and selectively transfer of photogenerated charge carriers between two surfaces. Thus the photoreduction of Cr(VI) and photooxidation of phenol can selectively occur on the different crystal surfaces. This study demonstrates the possibility of purification of organic wastewater containing toxic heavy metals such as Cr(VI) using photocatalytic technology and provides new ideas and methods for the design of highly active photocatalytic materials.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Orientation mapping of semicrystalline polymers using scanning electron nanobeam diffraction

Here, we demonstrate a scanning electron nanobeam diffraction technique that can be used for mapping the size and distribution of nanoscale crystalline regions in a polymer blend. In addition, it can map the relative orientation of crystallites and the degree of crystallinity of the material. The model polymer blend is a 50:50 w/w mixture of semicrystalline poly(3-hexylthiophene-2,5-diyl) (P3HT) and amorphous polystyrene (PS). The technique uses a scanning electron beam to raster across the sample and acquires a diffraction image at each probe position. Through image alignment and filtering, the diffraction image dataset enables mapping of the crystalline regions within the scanned area and construction of an orientation map.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Polyvinyl alcohol coating induced preferred crystallographic orientation in aqueous zinc battery anodes

The development of rechargeable aqueous zinc batteries is mainly hindered by the Zn anode, which suffers from dendrite growth, corrosion, hydrogen evolution, and surface passivation. Herein, a thin polyvinyl alcohol (PVA) coating layer on Zn anode has enabled dendrite-free, long-life aqueous Zn batteries by effectively regulating the interfacial ion diffusion and inducing the homogeneous Zn nucleation and deposition of stacked plates with preferentially crystallographic orientation along (002) Zn planes. The PVA@Zn anode achieved an ultralong cycle lifespan of thousands of hours at 0.25 and 1 mA cm -2 . Outstanding durability under a deep cycling capacity (5 mA h cm -2 ), high current density (10 mA cm -2 ), and long duration conditions were achieved. The superior cyclability of PVA@Zn anode was also demonstrated in PVA@Zn//V 2 O 5 full cells. In conclusion, the insights of PVA induced Zn deposition with preferred crystal orientation and interfacial regulation shed light on the future development of stable Zn anodes.

Crystallographic orientation↗
DOE OSTI2011

Rupture Orientation and Strain-induced Crystallization of Polymer Chain and Network in Vulcanized Polyisoprene During Uniaxial Deformation by in-situ Electron Spin Resonance(ESR) and Synchrotron X-ray Analysis

Different network structures of vulcanized polyisoprene rubbers were studied by in-situ ESR and synchrotron X-ray during deformation to analyze the rupture, orientation, and strain-induced crystallization of polymer chains and network points. Rupture of network points occur, depending on network structure, and create an un-reversible change in vulcanized rubber. The flexibility of network points affects the possibility of rupture, polymer orientation and strain-induced crystallization. Peroxide vulcanized network is rigid and un-rupturable. Poly-sulfide rich vulcanized network is more flexible and less rupturable than mono-sulfide rich vulcanized network. Chain flexibility and rupturability of network points affect the strain-induced crystallization and stress-strain relation.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Nucleation and growth of oriented metal-organic framework thin films on thermal SiO 2 surface

Assembly of metal-organic framework (MOF) thin-films with well-ordered growth directions enables many practical applications and is likely part of the future of functional nanomaterials. Insights into the formation pathway of the MOF thin films would allow better control over the growth directions and possibly the amount of guest molecules absorbed into the MOF pores. Here in this study, we investigate the nucleation and growth of oriented Cu 3 (BTC) 2 ∙xH 2 O MOF (HKUST-1, BTC = benzene-1,3,5-tricarboxylic acid) thin films on the thermal SiO 2 surface using a room temperature stepwise layer-by-layer (LBL) method. Initial stages of LBL growth were characterized with X-ray photoelectron spectroscopy and high-resolution transmission electron microscopy analysis in order to understand nucleation and growth kinetics. HKUST-1 thin films with preferred growth along the [111] direction on the thermal SiO 2 surface were obtained in the absence of not only a gold substrate, but also organic-based self-assembled monolayers (SAMs). It is found that the formation of HKUST-1 is initiated by deposition of copper acetate on the thermal SiO 2 surface followed by ligand exchange between coordinated acetate from the copper precursor and the BTC ligands. As the LBL growth cycle is increased, HKUST-1 crystals on the thermal SiO 2 surfaces are continuously forming and growing and finally the crystallites coalesce into a continuous film. Lastly, highly oriented HKUST-1 thin films on thermal SiO 2 surface with complete surface coverage and ~90 nm thickness were obtained at ~80 cycles of LBL growth under the conditions used in this study.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Systematic parameter study of a nonlinear electromagnetic energy harvester with matched magnetic orientation: Numerical simulation and experimental investigation

Here, this paper reports the systematic parameter study of a tristable nonlinear electromagnetic energy harvester for ambient low-frequency vibration. Numerical simulations and experimental investigations are performed on the harvester which consists of a cantilever beam, a tip coil, two tip magnets and two external side magnets. The external side magnets are deployed symmetrically along a concave surface parallel to the trajectory of the cantilever tip with a controllable distance so that the magnetic orientation of the tip magnets are matched with that of the side magnets. Therefore, instead of the ternary position parameters (d, h, α), a binary parameters pair (d 0 , d) is used to characterize the position of the side magnets and the performance of the energy harvester. The magnetic force and magnetic field on the cantilever tip therefore depend on the relative distance in the tip displacement direction between the tip magnets and side magnets, but is independent of the position of the side magnets on the concave surface. The magnetic force (field)-distance relationship is measured experimentally and curve fitted to obtain explicit expressions, in order to characterize the magnetic force (field) when the side magnets are placed at varied positions along the concave surface. Numerical simulation is, then, performed to predict the electromagnetic voltage output and the bandwidth of the energy harvester. The simulation results coincided with the measured data. Significant broadband response is obtained experimentally and the maximum RMS power output is 40.2 mW at 0.45 g of excitation. Furthermore, the proposed structure showcasing the matched magnetic orientation is characterized by the binary parameters pair (d 0 , d) and the systematic parametric approach could contribute to the design and study of nonlinear broadband energy harvesters.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Anisotropic Raman Scattering and Lattice Orientation Identification of 2M-WS 2

Anisotropic materials with low symmetries hold significant promise for next-generation electronic and quantum devices. 2M-WS 2 , which is a candidate for topological superconductivity, has garnered considerable interest. However, a comprehensive understanding of how its anisotropic features contribute to unconventional superconductivity, along with a simple, reliable method to identify its crystal orientation, remains elusive. Here, we combine theoretical and experimental approaches to investigate angle- and polarization-dependent anisotropic Raman modes of 2M-WS 2 . Through first-principles calculations, we predict and analyze the phonon dispersion and lattice vibrations of all Raman modes in 2M-WS 2 . We establish a direct correlation between their anisotropic Raman spectra and high-resolution transmission electron microscopy images. Finally, we demonstrate that anisotropic Raman spectroscopy can accurately determine the crystal orientation and twist angle between two stacked 2M-WS 2 layers. Furthermore, our findings provide insights into the electron–phonon coupling and anisotropic properties of 2M-WS 2 , paving the way for the use of anisotropic materials in advanced electronic and quantum devices.

2M-WS2↗
DOE OSTI2018

Impact of Crystallographic Orientation Disorders on Electronic Heterogeneities in Metal Halide Perovskite Thin Films

Metal halide perovskite thin films have achieved remarkable performance in optoelectronic devices. To achieve higher device performance and reliability needed for wide-spread commercial deployment, spatial heterogeneity of optoelectronic properties in the perovskite thin films needs to be understood and controlled. However, clear identification of the causes underlying the heterogeneity has remained elusive. In this work, we employ a multimodal imaging approach to separate electronic heterogeneity from morphology variations in perovskite thin films. Our results reveal that disorders in the crystallographic orientation of grains and different surface terminations are the primary cause of the electronic heterogeneity. Therefore, a solution processed polycrystalline perovskite thin film with a negligible spatial variation in charge trap site density reaching that of single crystals can be achieved by minimizing crystallographic orientation disorder.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Oriented Morphology and Anisotropic Transport in Uniaxially Stretched Perfluorosulfonate Ionomer Membranes

Relations between morphology and transport sensitively govern proton conductivity in perfluorsulfonate ionomers (PFSIs) and thus determine useful properties of these technologically important materials. In order to understand such relations, we have conducted a broad systematic study of H{sup +}-form PFSI membranes over a range of uniaxial extensions and water uptakes. On the basis of small-angle X-ray scattering (SAXS) and {sup 2}H NMR spectroscopy, uniaxial deformation induces a strong alignment of ionic domains along the stretching direction. We correlate ionic domain orientation to transport using pulsed-field-gradient {sup 1}H NMR measurements of water diffusion coefficients along the three orthogonal membrane directions. Intriguingly, we observe that uniaxial deformation enhances water transport in one direction (parallel-to-draw direction) while reducing it in the other two directions (two orthogonal directions relative to the stretching direction). We evaluate another important transport parameter, proton conductivity, along two orthogonal in-plane directions. In agreement with water diffusion experiments, orientation of ionic channels increases proton conduction along the stretching direction while decreasing it in the perpendicular direction. These findings provide valuable fodder for optimal application of PFSI membranes as well as for the design of next generation polymer electrolyte membranes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Iso-oriented monolayer α-MoO 3 (010) films epitaxially grown on SrTiO 3 (001)

The ability to synthesis well-ordered two-dimensional materials under ultra-high vacuum and directly characterize them by other techniques in-situ can greatly advance our current understanding on their physical and chemical properties. In this paper, we demonstrate that iso-oriented α-MoO3 films with as low as single monolayer thickness can be reproducibly grown on SrTiO3(001) substrates by molecular beam epitaxy ( (010)MoO3 || (001)STO, [100]MoO3 || [100]STO or [010]STO) through a self-limiting process. While one in-plane lattice parameter of the MoO3 is very close to that of the SrTiO3 (aMoO3 = 3.96 Å, aSTO = 3.905 Å), the lattice mismatch along other direction is large (~5%, cMoO3 = 3.70 Å), which leads to relaxation as clearly observed from the splitting of streaks in reflection high-energy electron diffraction (RHEED) patterns. A narrow range in the growth temperature is found to be optimal for the growth of monolayer α-MoO3 films. Increasing deposition time will not lead to further increase in thickness, which is explained by a balance between deposition and thermal desorption due to the weak van der Waals force between α-MoO3 layers. Lowering growth temperature after the initial iso-oriented α-MoO3 monolayer leads to thicker α-MoO3(010) films with excellent crystallinity.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2011

Dependence of crystal orientation and bandgap on substrate temperature of molecular-beam epitaxy grown InN on bare Al{sub 2}O{sub 3} (0001)

The issue of variable bandgap values for InN films grown on c-sapphire has been addressed in this work. {alpha}-InN films have been deposited in nitrogen rich condition at different substrate temperatures on bare Al{sub 2}O{sub 3} (0001) by plasma assisted molecular beam epitaxy (PA-MBE). The results of several complementary characterization techniques show that single crystalline wurtzite InN is formed, but their orientation depends on the substrate temperature. The bandgap measured on these samples (1.78 eV) is explained by Moss-Burstein shift on these degenerately n-doped samples. Our results discount effects of crystal orientation, presence of oxygen at grain boundaries and In/N stoichiometry as factors that influence the measured band-gap values.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Control of the azimuthal orientation of grains in polycrystalline Si films

Multi-directional ion beam irradiation is applied to control the crystal orientation of Si thin films during growth via plasma-enhanced chemical vapor deposition. The primary ion beam is generated by electron cyclotron resonance using an SiH{sub 4}/H{sub 2} mixture, and the auxiliary beam is obtained by redirecting a portion of the primary beam with a metal reflector. These two beams simultaneously hit the surface of the growing film from different directions. With this arrangement, we succeeded in controlling the orientation of the growth of deposited Si grains in virtually the same direction.

36 MATERIALS SCIENCE↗