Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Polycrystalline structure”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Synthesis of ZnO nanorod–nanosheet composite via facile hydrothermal method and their photocatalytic activities under visible-light irradiation

ZnO composite films consisting of ZnO nanorods and nanosheets were prepared by low-temperature hydrothermal processing at 80 °C on seeded glass substrates. The seed layer was coated on glass substrates by sol–gel dip-coating and pre-heated at 300 °C for 10 min prior to hydrothermal growth. The size of the grain formed after pre-heat treatment was ∼40 nm. A preferred orientation seed layer at the c-axis was obtained, which promoted vertical growth of the ZnO nanorod arrays and formation of the ZnO nanosheets. X-ray diffraction patterns and high-resolution transmission electron microscope (HR-TEM) images confirmed that the ZnO nanorods and nanosheets consist of single crystalline and polycrystalline structures, respectively. Room temperature photoluminescence spectra of the ZnO nanorod–nanosheet composite films exhibited band-edge ultraviolet (UV) and visible emission (blue and green) indicating the formation of ZnO crystals with good crystallinity and are supported by Raman scattering results. The formation of one-dimensional (1D) ZnO nanorod arrays and two-dimensional (2D) ZnO nanosheet films using seeded substrates in a single low-temperature hydrothermal step would be beneficial for realization of device applications that utilize substrates with limited temperature stability. The ZnO nanorods and nanosheets composite structure demonstrated higher photocatalytic activity during degradation of aqueous methylene blue under visible-light irradiation. -- Graphical abstract: Schematic illustration of ZnO nanorod–nanosheet composite structure formation by hydrothermal at low-temperature of 80 °C against time. Highlights: • Novel simultaneous formation of ZnO nanorods and nanosheets composite structure. • Facile single hydrothermal step formation at low-temperature. • Photoluminescence showed ultraviolet and visible emission. • Feasible application on substrates with low temperature stability. • Improved photocatalytic activity under visible-light irradiation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Compositional analysis and depth profiling of thin film CrO{sub 2} by heavy ion ERDA and standard RBS: a comparison

Chromium dioxide (CrO{sub 2}) thin film has generated considerable interest in applied research due to the wide variety of its technological applications. It has been extensively investigated in recent years, attracting the attention of researchers working on spintronic heterostructures and in the magnetic recording industry. However, its synthesis is usually a difficult task due to its metastable nature and various synthesis techniques are being investigated. In this work a polycrystalline thin film of CrO{sub 2} was prepared by electron beam vaporization of Cr{sub 2}O{sub 3} onto a Si substrate. The polycrystalline structure was confirmed through XRD analysis. The stoichiometry and elemental depth distribution of the deposited film were measured by ion beam nuclear analytical techniques heavy ion elastic recoil detection analysis (ERDA) and Rutherford backscattering spectrometry (RBS), which both have relative advantage over non-nuclear spectrometries in that they can readily provide quantitative information about the concentration and distribution of different atomic species in a layer. Moreover, the analysis carried out highlights the importance of complementary usage of the two techniques to obtain a more complete description of elemental content and depth distribution in thin films. - Graphical abstract: Heavy ion elastic recoil detection analysis (ERDA) and Rutherford backscattering spectrometry (RBS) both have relative advantage over non-nuclear spectrometries in that they can readily provide quantitative information about the concentration and distribution of different atomic species in a layer. Highlights: Black-Right-Pointing-Pointer Thin films of CrO{sub 2} have been grown by e-beam evaporation of Cr{sub 2}O{sub 3} target in vacuum. Black-Right-Pointing-Pointer The composition was determined by heavy ion-ERDA and RBS. Black-Right-Pointing-Pointer HI-ERDA and RBS provided information on the light and heavy elements, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Electrospinning of nickel oxide nanofibers: Process parameters and morphology control

In the present work, nickel oxide nanofibers with varying morphology (diameter and roughness) were fabricated via electrospinning technique using a precursor composed of nickel acetate and polyvinyl alcohol. It was found that the diameter and surface roughness of individual nickel oxide nanofibers are strongly dependent upon nickel acetate concentration in the precursor. With increasing nickel acetate concentration, the diameter of nanofibers increased and the roughness decreased. An optimum concentration of nickel acetate in the precursor resulted in the formation of smooth and continuous nickel oxide nanofibers whose diameter can be further controlled via electrospinning voltage. Beyond an optimum concentration of nickel acetate, the resulting nanofibers were found to be ‘flattened’ and ‘wavy’ with occasional cracking across their length. Transmission electron microscopy analysis revealed that the obtained nanofibers are polycrystalline in nature. These nickel oxide nanofibers with varying morphology have potential applications in various engineering domains. - Highlights: • Nickel oxide nanofibers were synthesized via electrospinning. • Fiber diameter and roughness depend on nickel acetate concentration used. • With increasing nickel acetate concentration the roughness of nanofibers decreased. • XRD and TEM revealed a polycrystalline structure of the nanofibers.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Characterising the polymorphic phase transformation at a localised point on a Cu6Sn5 grain

Highlights: • A single-targeted Cu{sub 6}Sn{sub 5} grain adjacent to Sn-rich sites and Cu{sub 3}Sn was investigated using HVTEM. • Phase transformation from hexagonal to monoclinic in a single-targeted Cu{sub 6}Sn{sub 5} grains. • A time-temperature transformation (TTT) diagram was constructed using the HVTEM results. - Abstract: Cu{sub 6}Sn{sub 5} is an important intermetallic for electric interconnects and anode material of Li-ion batteries, with a polymorphic transformation from hexagonal eta-Cu{sub 6}Sn{sub 5} at temperatures higher than 186 °C to monoclinic eta′-Cu{sub 6}Sn{sub 5} at lower temperatures. The polymorphic transformation of Cu{sub 6}Sn{sub 5} has the potential to generate internal stresses in soldered joints during both the soldering process and subsequent device operation involving thermal cycling. Here we developed a systematic method to characterise the polymorphic transformations at localised points in a single grain of Cu{sub 6}Sn{sub 5} that is in intimate contact with adjacent Sn rich and Cu{sub 3}Sn phases to establish a time–temperature transformation (TTT) diagram of the eta to eta′-Cu{sub 6}Sn{sub 5} transformation. The method involves in situ temperature-controlled high-voltage transmission electron microscopy (HVTEM) of a single-targeted Cu{sub 6}Sn{sub 5} grain with observation of diffraction patterns during multiple heating and cooling experiments on a 0.5 μm thick sample made by focused ion beam milling (FIB). The results are compared to previously reported powder X-ray diffraction data. It is concluded that there is good agreement between both techniques and the transformations observed in the powder are representative of those in individual grains present in polycrystalline structures. Based on the newly developed TTT, it was established that the high-temperature eta-Cu{sub 6}Sn{sub 5} could be stablised down to room temperature if the cooling rate exceeded 20 °C min{sup −1}.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Shaping electrocatalysis through tailored nanomaterials

Electrocatalysis is a subclass of heterogeneous catalysis that is aimed towards increase of the electrochemical reaction rates that are taking place at the surface of electrodes. Real-world electrocatalysts are usually based on precious metals in the form of nanoparticles due to their high surface-to-volume ratio, which enables better utilization of employed materials. Ability to tailor nanostructure of an electrocatalyst is critical in order to tune their electrocatalytic properties. Over the last decade, that has mainly been achieved through implementation of fundamental studies performed on well-defined extended surfaces with distinct single crystalline and polycrystalline structures. Based on these studies, it has been demonstrated that performance of an electrocatalyst could be significantly changed through the control of size, composition, morphology and architecture of employed nanomaterials. Here, this review outlines the following steps in the process of rational development of an efficient electrocatalyst: 1) electrochemical properties of well-defined surfaces, 2) synthesis and characterization of different classes of electrocatalysts, and 3) correlation between physical properties (size, shape, composition and morphology) and electrochemical behavior (adsorption, electrocatalytic activity and durability) of electrocatalyst. In addition, this is a brief summary of the novel research platforms in the development of functional nano materials for energy conversion and storage applications such as fuel cells electrolyzers and batteries.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2024

Unveiling Morphology and Crystallinity Dynamics in Ni x Mn 1– x CO 3 Cathode Precursors through Batch-Mode Coprecipitation

This study delves into the synthesis and control of Ni x Mn 1–x CO 3 , a critical class of Mn-rich, Co-free precursors vital for cathode-oxide materials in energy storage and conversion technologies. Employing batch-mode coprecipitation, we systematically generated samples with varying Ni concentrations (x = 0, 0.1, 0.3, 0.5, 0.7, and 0.9) and conducted a comprehensive analysis of their compositions, crystallinities, transition-metal distributions, and particle morphologies through both experimental and computational methods. A significant variation in particle size and crystallinity was observed, contingent on the Ni content. Further, a pivotal transition emerged at Ni concentrations above x = ~0.5, transforming uniform morphologies, such as spherical, monodisperse, pseudo-single-crystalline particles, into bimodal, polycrystalline structures. Furthermore, the study highlights the role of Ni–ammonia complexes leading to Ni-deficient precipitates and underscores the importance of ammonia concentration in achieving precise Ni content control. This study unveils critical reaction conditions governing Mn-rich precursor properties that are vital for cathode-oxides, emphasizing the need for meticulous synthetic control and offering the potential for practical applications in advanced energy storage and conversion systems.

25 ENERGY STORAGE↗
DOE OSTI2019

Polyisoprene Captured Sulfur Nanocomposite Materials for High-Areal-Capacity Lithium Sulfur Battery

A polyisoprene-sulfur (PIPS) copolymer and nano sulfur composite material (90 wt % sulfur) is synthesized through inverse vulcanization of PIP polymer with micrometer-sized sulfur particles for high-areal-capacity lithium sulfur batteries. The polycrystalline structure and nanodomain nature of the copolymer are revealed through high-resolution transmission electron microscopy (HRTEM). PIP polymer is also used as binders for the electrode to further capture the dissovlved polysulfides. A high areal capacity of ca. 7.0 mAh/cm 2 and stable cycling are achieved based on the PIPS nanosulfur composite with a PIP binder, crucial to commercialization of lithium sulfur batteries. The chemical confinement both at material and electrode level alleviates the diffusion of polysulfides and the shuttle effect. The sulfur electrodes, both fresh and cycled, are analyzed through scanning electron microscopy (SEM). Finally, this approach enables scalable material production and high sulfur utilization at the cell level.

25 ENERGY STORAGE↗
DOE OSTI2011

Surfactant-induced postsynthetic modulation of Pd nanoparticle crystallinity.

Modulation of Pd nanoparticle (NP) crystallinity is achieved by switching the surfactants of different binding strengths. Pd NPs synthesized in the presence of weak binding surfactants such as oleylamine possess polyhedral shapes and a polycrystalline nature. When oleylamine is substituted by trioctylphosphine, a much stronger binding surfactant, the particles become spherical and their crystallinity decreases significantly. Moreover, the Pd NPs reconvert their polycrystalline structure when the surfactant is switched back to oleylamine. Through control experiments and molecular dynamics simulation, we propose that this unusual nanocrystallinity transition induced by surfactant exchange was resulted from a counterbalance between the surfactant binding energy and the nanocrystal adhesive energy. The findings represent a novel postsynthetic approach to tailoring the structure and corresponding functional performance of nanomaterials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Phase-field framework with constraints and its applications to ductile fracture in polycrystals and fatigue

Abstract Modeling of ductile fracture in polycrystalline structures is challenging, since it requires integrated modeling of cracks, crystal plasticity, and grains. Here we extend the typical phase-field framework to the situations with constraints on the order parameters, and formulate two types of phase-field models on ductile fracture. The Type-I model incorporates three sets of order parameters, which describe the distributions of cracks, plastic strain, and grains, respectively. Crystal plasticity is employed within grain interiors accommodated by J 2 plasticity at grain boundaries. The applications of the Type-I model to single crystals and bicrystals demonstrate the influences of grain orientations and grain boundaries on crack growth. In the Type-II model, J 2 plasticity is assumed for the whole system and grain structures are neglected. Taking advantage of the efficiency of the fast Fourier transform, our Type-II model is employed to study low cycle fatigue. Crack closure and striation-like patterning of plastic strain are observed in the simulations. Crack growth rate is analyzed as a function of the J -integral, and the simulated fatigue life as a function of plastic strain agrees with the Coffin–Manson relation without a priori assumption.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Highly-enhanced reflow characteristics of sputter deposited Cu alloy thin films for large scale integrated interconnections

An attempt to improve the reflow characteristics of sputtered Cu films was made by alloying the Cu with various elements. We selected Y, Sb, Nd, Sm, Gd, Dy, In, Sn, Mg, and P for the alloys, and ''the elasto-plastic deformation behavior at high temperature'' and ''the filling level of Cu into via holes'' were estimated for Cu films containing each of these elements. From the results, it was found that adding a small amount of Sb or Dy to the sputtered Cu was remarkably effective in improve the reflow characteristics. The microstructure and imperfections in the Cu films before and after high-temperature high-pressure annealing were investigated by secondary ion micrographs and positron annihilation spectroscopy. The results imply that the embedding or deformation mechanism is different for the Cu-Sb alloy films compared to the Cu-Dy alloy films. We consider that the former is embedded by softening or deformation of the Cu matrix, which has a polycrystalline structure, and the latter is embedded by grain boundary sliding.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Crystallographic analysis of rock grain orientation at meso- and microscale levels

This paper studies the results of electron backscatter diffraction analysis of naturally deformed polycrystalline olivine. It also defines the dependence of lattice-preferred orientations of grains on their microstructural position and size. The authors detect the basic mechanisms, consequence and thermal dynamic modes of deformation. They also show that the development of a polycrystalline structure is determined by the following consecutive activation of sliding systems (010)[100] → (0kl)[100] → (100)[010] → (100)[001] → (110)[001], when dislocation sliding and diffusion creep change under the temperature decrease from 1000°C to 650°C.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Fabrication and characterization of spin injector using a high-quality B2-ordered-Co{sub 2}FeSi{sub 0.5}Al{sub 0.5}/MgO/Si(100) tunnel contact

We successfully fabricate a (100)-orientated B2-type-Co{sub 2}FeSi{sub 0.5}Al{sub 0.5} (CFSA)/MgO/Si(100) tunnel contact that is promising for an efficient spin injector for Si channels. The MgO barrier is formed by radical oxidation of an Mg thin film deposited on a Si(100) surface at room temperature and successive radical oxygen annealing at 400 °C. The CFSA electrode is grown on the MgO barrier at 400 °C by ultrahigh-vacuum molecular beam deposition, and it exhibits a (100)-orientated columnar polycrystalline structure with a high degree (63%) of B2-order. The MgO barrier near the interface of the CFSA/MgO junction is crystallized with the (100) orientation, i.e., the spin filter effect due to the MgO barrier could be expected for this junction. A three-terminal Si-channel spin-accumulation device with a CFSA/MgO/Si(100) spin injector is fabricated, and the Hanle effect of accumulated spin polarized electrons injected from this contact to the Si channel is observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Ultra-fast LuI{sub 3}:Ce scintillators for hard x-ray imaging

We have developed ultra-fast cerium-coped lutetium-iodide (LuI{sub 3}:Ce) films thermally evaporated as polycrystalline, structured scintillator using hot wall epitaxy (HWE) method. The films have shown a 13 ns decay compared to the 28 ns reported for crystals. The fast speed coupled with its high density (∼5.6 g/cm{sup 3}), high effective atomic number (59.7), and the fact that it can be vapor deposited in a columnar form makes LuI{sub 3}:Ce an attractive candidate for high frame rate, high-resolution, hard X-ray imaging. In crystal form, LuI{sub 3}:Ce has demonstrated bright (>100,000 photons/MeV) green (540 nm) emission, which is well matched to commercial CCD/CMOS sensors and is critical for maintaining high signal to noise ratio in light starved applications. Here, we report on the scintillation properties of films and those for corresponding crystalline material. The vapor grown films were integrated into a high-speed CMOS imager to demonstrate high-speed radiography capability. The films were also tested at Advanced Photon Source, Argonne National Laboratory beamline 1-ID under hard X-ray irradiation. The data show a factor of four higher efficiency than the reference LuAG:Ce scintillators, high image quality, and linearity of scintillation response over a wide energy range. The films were employed to perform hard X-ray microtomography, the results of which will also be discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Improved modeling of in-ice particle showers for IceCube event reconstruction

The IceCube Neutrino Observatory relies on an array of photomultiplier tubes to detect Cherenkov light produced by charged particles in the South Pole ice. IceCube data analyses depend on an in-depth characterization of the glacial ice, and on novel approaches in event reconstruction that utilize fast approximations of photoelectron yields. Here, a more accurate model is derived for event reconstruction that better captures our current knowledge of ice optical properties. When evaluated on a Monte Carlo simulation set, the median angular resolution for in-ice particle showers improves by over a factor of three compared to a reconstruction based on a simplified model of the ice. The most substantial improvement is obtained when including effects of birefringence due to the polycrystalline structure of the ice. When evaluated on data classified as particle showers in the high-energy starting events sample, a significantly improved description of the events is observed.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

Dynamic phases, stratification, laning, and pattern formation for driven bidisperse disk systems in the presence of quenched disorder

Using numerical simulations, we examine the dynamics of driven two-dimensional bidisperse disks flowing over quenched disorder. The system exhibits a series of distinct dynamical phases as a function of applied driving force and packing fraction, including a phase-separated state as well as a smectic state with liquid-like or polycrystalline features. At low driving forces, we find a clogged phase with an isotropic density distribution, while at intermediate driving forces the disks separate into bands of high and low densities with either liquid-like or polycrystalline structure in the high-density bands. In addition to the density phase separation, we find that in some cases there is a fractionation of the disk species, particularly when the disk size ratio is large. The species phase-separated regimes form a variety of patterns such as large disks separated by chains of smaller disks. Here, our results show that the formation of laning states can be enhanced by tuning the ratio of disk radius of the two species, due to the clumping of small disks in the interstitial regions between the large disks. This system could be experimentally realized using sterically interacting colloidal particles suspended in a viscous fluid driven over random pinning arrays or granular matter suspended in fluid moving over a random landscape.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Atomistic modeling of LiF microstructure ionic conductivity and its influence on nucleation and plating

We report the formation and degradation of the solid electrolyte interphase (SEI) and its underlying transport properties play an essential role in the overall performance of lithium-ion batteries. This paper presents classical molecular dynamics studies on polycrystalline inorganic lithium fluoride (LiF) layers to model and predict the SEI transport properties. The ionic conductivity is obtained from the lithium-ion diffusivity in polycrystalline structures of LiF using the Nernst-Einstein relation. The predicted molecular dynamics data are used in a continuum scale phase-field model to evaluate the plating kinetics under fast charging conditions. The analysis emphasizes that the SEI ionic conductivity properties impact the plating dynamics, where SEI's low ion conductivity value is prone to large plating and subsequent capacity degradation. The combination of atomic and continuum scale studies shown herein lays a foundation to tune in SEI transport properties to decrease the amount of lithium plating and improve the performance of fast-charging batteries.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2015

Resetting the Defect Chemistry in CdTe

CdTe cell efficiencies have increased from 17% to 21% in the past three years and now rival polycrystalline Si [1]. Research is now targeting 25% to displace Si, attain costs less than 40 cents/W, and reach grid parity. Recent efficiency gains have come largely from greater photocurrent. There is still headroom to lower costs and improve performance by increasing open-circuit voltage (Voc) and fill factor. Record-efficiency CdTe cells have been limited to Voc <; 880 mV, whereas GaAs can attain Voc of 1.10 V with a slightly smaller bandgap [2,3]. To overcome this barrier, we seek to understand and increase lifetime and carrier concentration in CdTe. In polycrystalline structures, lifetime can be limited by interface and grain-boundary recombination, and attaining high carrier concentration is complicated by morphology.

14 SOLAR ENERGY↗
DOE OSTI2015

Ultrathin polycrystalline 6,13-Bis(triisopropylsilylethynyl)-pentacene films

Ultrathin (<6 nm) polycrystalline films of 6,13-bis(triisopropylsilylethynyl) pentacene (TIPS-P) are deposited with a two-step spin-coating process. The influence of spin-coating conditions on morphology of the resulting film was examined by atomic force microscopy. Film thickness and RMS surface roughness were in the range of 4.0–6.1 and 0.6–1.1 nm, respectively, except for small holes. Polycrystalline structure was confirmed by grazing incidence x-ray diffraction measurements. Near-edge x-ray absorption fine structure measurements suggested that the plane through aromatic rings of TIPS-P molecules was perpendicular to the substrate surface.

36 MATERIALS SCIENCE↗