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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A Finite Difference informed Random Walk solver for simulating radiation defect evolution in polycrystalline structures with strongly inhomogeneous diffusivity

Diffusivity of species and defects on grain boundaries is usually several orders of magnitude larger than that inside grains. Such strongly inhomogeneous diffusivity requires prohibitively high computational demands for modeling microstructural evolution. Here, this paper presents a highly-efficient numerical solver, combining the Finite Difference method and Random Walk model, designed for accurately modeling strongly inhomogeneous diffusion within polycrystalline structures. The proposed solver, termed Finite Difference informed Random Walk (FDiRW), integrates a customized Finite Difference (cFD) scheme tailored for fast diffusion along thin grain boundaries represented by a single-layer of nodes. Numerical experiments demonstrate that the FDiRW solver achieves an impressive efficiency gain of 1560x compared to traditional Finite Difference methods while maintaining accuracy, making it feasible for personal computer machines to handle diffusional systems with strongly inhomogeneous diffusivity across static polycrystalline microstructures. The model has been successfully applied to simulate radiation defect evolution, showcasing its scalability to engineering scales in both length and time dimensions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

In situ coherent x-ray scattering reveals polycrystalline structure and discrete annealing events in strongly coupled nanocrystal superlattices

Solution-phase bottom up self-assembly of nanocrystals into superstructures such as ordered superlattices is an attractive strategy to generate functional materials of increasing complexity, including very recent advances that incorporate strong interparticle electronic coupling. While the self-assembly kinetics in these systems have been elucidated and related to the product characteristics, the weak interparticle bonding interactions suggest the superstructures formed could continue to order within the solution long after the primary nucleation and growth have occurred, even though the mechanism of annealing remains to be elucidated. Here, we use a combination of Bragg coherent diffractive imaging and x-ray photon correlation spectroscopy to create real-space maps of supercrystalline order along with a real-time view of the strain fluctuations in aging strongly coupled nanocrystal superlattices while they remain suspended and immobilized in solution. By combining the results, we deduce that the self-assembled superstructures are polycrystalline, initially comprising multiple nucleation sites, and that shear avalanches at grain boundaries continue to increase crystallinity long after growth has substantially slowed. This multimodal approach should be generalizable to characterize a breadth of materials in their native chemical environments, thus extending the reach of high-resolution coherent x-ray characterization to the benefit of a much wider range of physical systems. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2018

Morphology and Photoelectric Characteristics of the Thin-Film Polycrystalline Structure SnO{sub 2}-CdS/Cu(InGa)Se{sub 2}-Ag

The surface morphology and photoelectric characteristics of a thin-film SnO{sub 2}-CdS/Cu(InGa)Se{sub 2}-Ag heterostructure have been studied. The chemical and phase composition of the Cu(InGa)Se{sub 2} film in the synthesized structure have been investigated. The current transfer mechanism has been studied, and the main parameters of the semiconductor material have been determined. It has been found that there are no oppositely connected barriers in the heterostructure.

14 SOLAR ENERGY↗
DOE OSTI2013

Dielectric and magnetic properties of some gadolinium silica nanoceramics

Some nanostructure gadolinium silica glass-ceramics were obtained undergoing a sol gel method and a heat-treatment at 1000°C about two hours. The magnetic and dielectric properties of these samples were studied. The magnetic properties were evidenced performing susceptibility measurements in the 80-300K temperature range. A Curie-Weiss behavior has acquired. The values estimated for paramagnetic Curie temperature being small and positive suggest the presence of weak ferromagnetic interactions between Gd{sup 3+} ions. The dielectric properties were evaluated from dielectric permittivity (ε{sub r}) and dielectric loss (tanδ) measurements at the frequency 1 kHz, 10 kHz and 100 kHz, in the 25-225°C temperature range and dielectric dispersion at room temperature for 79.5 kHz - 1GHz frequency area. The dielectric properties suggest that the main polarization mechanism corresponds to interfacial polarization, characteristic for polycrystalline-structured dielectrics. The polycrystalline structure of the samples is due to the polymorphous transformations of the nanostructure silica crystallites in the presence of gadolinium oxide. They were highlighted by SEM micrographs.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Electronic structure of polycrystalline Cd metal using {sup 241}Am radioisotope

Electronic structure study of the polycrystalline cadmium metal is reported. The experimental measurement is undertaken on a polycrystalline sheet sample using 59.54 keV radioisotope of {sup 241}Am. These results are compared with the ab initio calculations. The theoretical calculations are performed using linear combination of atomic orbitals (LCAO) method employing the density functional theories (DFT) and Hartree-Fock (HF) and augmented plane wave (APW) methods. The spherically averaged APW and LCAO based theoretical Compton profiles are in good agreement with the experimental measurement however the APW based theoretical calculations show best agreement.

36 MATERIALS SCIENCE↗
DOE OSTI2023

IrGe 4 : A Predicted Weyl-Metal with a Chiral Crystal Structure

Polycrystalline IrGe4 was synthesized by annealing elements at 800 °C for 240 h, and the composition was confirmed by energy-dispersive X-ray spectroscopy. IrGe 4 adopts a chiral crystal structure (space group P3 1 21) instead of a polar crystal structure (P3 1 ), which was corroborated by the convergent-beam electron diffraction and Rietveld refinements using synchrotron powder X-ray diffraction data. The crystal structure features layers of IrGe 8 polyhedra along the b axis, and the layers are connected by edge- and corner-sharing. Each layer consists of corner-shared [Ir 3 Ge 20 ] trimers, which are formed by three IrGe 8 polyhedra connected by edge-sharing. Temperature-dependent resistivity indicates metallic behavior. The magnetoresistance increases with increasing applied magnetic field, and the nonsaturating magnetoresistance reaches 11.5% at 9 T and 10 K. The Hall resistivity suggests that holes are the majority carrier type, with a carrier concentration of 4.02 × 10 21 cm –3 at 300 K. In conclusion, electronic band structures calculated by density functional theory reveal a Weyl point with a chiral charge of +3 above the Fermi level.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Pulsed laser irradiation-assisted electrodeposition of germanium in ionic liquid: From amorphous film to polycrystalline branched structures

Highlights: • Ge branched structures was prepared by electrodeposition in ([EMIm]Tf2N) ionic liquid with laser irradiation. • The crystallinity of Ge with laser irradiation is obviously improved compared to the Ge film without laser irradiation. • By controlling the deposition time, the nanostructures with different morphology and size are obtained. - Abstract: The effect of a pulsed laser on the electrodeposition of germanium on indium tin oxide glass in the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIm]Tf{sub 2}N) was investigated. Cyclic voltammetric analysis of GeCl{sub 4} in [EMIm]Tf{sub 2}N showed that laser irradiation produced a positive shift of the reduction potential and an increase in the reduction current. Laser irradiation influenced the morphology and crystallinity of the Ge deposits. A deposition time of 1200 s gave rise to amorphous Ge deposits when laser irradiation was not applied, whereas laser irradiation led to a polycrystalline branched structure. The length and width of the branched structures were about 9.58 and 2.18 μm, respectively, and the average grain size of the sample was ∼76 nm. The morphology and size of the Ge deposits could be controlled by adjusting the deposition time under laser irradiation. The mechanism of growth of the Ge deposits under laser irradiation was discussed in detail.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Size and shape of grain boundary network components and their atomic structures in polycrystalline nanoscale materials

Microstructure in polycrystalline materials is composed of grain boundary plane, triple junction line, and vertex point. They are the integral parts of the grain boundary network structure and the foundation for the structure-property relations. In polycrystalline, especially nanocrystalline, materials, it becomes increasingly difficult to probe the atomistic structure of the microstructure components directly in experiment due to the size limitation. Here, we present a numerical approach using pair correlation function from atomistic simulation to obtain the detailed information for atomic order and disorder in the grain boundary network in nanocrystalline materials. We show that the atomic structures in the different microstructural components are related closely to their geometric size and shape, leading to unique signatures for atomic structure in microstructural characterization at nanoscales. The dependence varies systematically with the characteristic dimension of the microstructural component: liquid-like disorder is found in vertex points, but a certain order persists in triple junctions and grain boundaries along the extended dimensions of these microstructure components.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Irradiation-Induced Structural Disorder and Its Influence on the Mechanical Response of Polycrystalline MoS2

Molybdenum disulfide (MoS2) thin films are widely used as dry-film lubricants and protective coatings in aerospace and other radiation-exposed environments. Conventional synthesis routes produce polycrystalline films whose grain boundaries and other native defects cause their mechanical and tribological behavior to differ substantially from that of ideal single crystals. Under irradiation, these films progressively evolve from polycrystalline structures, composed of layered MoS2 grains, into highly disordered and eventually amorphous structures, altering both their tribological performance and mechanical integrity. Here, we employ reactive atomistic simulations to investigate irradiation-driven structural evolution in bulk polycrystalline MoS2. Using controlled primary knock-on atom (PKA) events, we characterize the progressive transition from a polycrystalline microstructure to an amorphous network by tracking defect accumulation and structural disorder. We then establish how this transition modifies the dominant deformation mechanisms and the temperature-dependent tensile response. Specifically, irradiation suppresses interlayer sliding and delamination, mechanisms which facilitate the deformation of the pristine polycrystal, resulting in defect-induced hardening. Broadly, our results establish direct process–structure–property relationships linking irradiation-induced defect accumulation, microstructural evolution, deformation mechanisms, and mechanical behavior, providing an atomistic framework for understanding the structural integrity and long-term reliability of irradiated MoS2 coatings.

Moore, Daniel [Sandia National Laboratories (SNL)]↗
DOE OSTI2023

The T 2 structure of polycrystalline cubic human insulin

The polymorphism of human insulin upon pH variation was characterized via X-ray powder diffraction, employing a crystallization protocol previously established for co-crystallization with phenolic derivatives. Two distinct rhombohedral ( R 3) polymorphs and one cubic ( I 2 1 3) polymorph were identified with increasing pH, corresponding to the T 6 , T 3 R 3 f and T 2 conformations of insulin, respectively. The structure of the cubic T 2 polymorph was determined via multi-profile stereochemically restrained Rietveld refinement at 2.7 Å resolution. This constitutes the first cubic insulin structure to be determined from crystals grown in the presence of zinc ions, although no zinc binding was observed. The differences of the polycrystalline variant from other cubic insulin structures, as well as the nature of the pH-driven phase transitions, are discussed in detail.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Exploring poly-crystallization in semiconductors through assumption-less growth simulations: CdTe/CdS case study

Crystal growth is a complex process with far-reaching implications for high-performance materials across various fields. Recent advancements in structural analysis methods such as polyhedral template matching, which allows semiconductor-specific analysis, coupled with simulation technology, have enabled the comprehensive study of crystallization dynamics in semiconductors. However, the exploration of polycrystalline semiconductors created with minimal external intervention of the crystallization processes is relatively uncharted in comparison with metals. In this study, we employ molecular dynamics to simulate the growth of polycrystalline CdTe/CdS with the assumptions of classical mechanics, a Stillinger–Weber potential, an amorphous substrate, and common vapor growth conditions to allow the polycrystalline structures to evolve naturally. Post-simulation, we identify and analyze impactful structures and events, comparing them to theory and experiment to gain insight into various modes of crystallization dynamics. Two research questions guided the study: (1) How realistic are assumption-less simulated polycrystalline semiconductor structures? (2) To what extent can the approach provide insight into crystallization? The simulations, performed with minimal external control, yield polycrystalline structures mirroring experimental findings. The analysis reveals key crystallization insights, such as the role of amorphous atoms in the transition from nucleation to grain growth and the transformative impact of single events, such as dislocations, on crystallization dynamics. The method paves the way for reproducing and analyzing realistic polycrystalline semiconductor structures with minimal simulation assumptions across various growth modes.

Abdullah, Sharmin↗
DOE OSTI2019

Determination of electrical parameters of ITO/CZTS/CdS/Ag and ITO/CdS/CZTS/Ag heterojunction diodes in dark and illumination conditions

In this work, ITO/CZTS/CdS/Ag and ITO/CdS/CZTS/Ag heterojunction diodes has been produced, CdS and CZTS thin film layers of the diode have been produced on ITO glass at room temperature using PLD technique. It has been produced CZTS thin films that have a polycrystalline structure that were annealed at the sulfurization temperatures of 325 °C, 350 °C and 375 °C when as-grown CZTS thin film has the amorphous structure. CdS thin films have been grown on substrate at room temperature in 15, 20 and 25 min that have polycrystalline structures. Then, CdS thin film deposited for 20 min was annealed at 200 °C temperature and, has better crystal structure compared to other thin films. Diodes have been composed of CZTS thin film annealed in 375 °C, CdS thin film was grown during 20 min and, then annealed at 200 °C temperature. According to J–V characteristics of diode, diodes exhibit some rectification behaviour in dark and show a photo-electric property under illumination conditions. In this article, the ideality factors of diodes in dark condition have been calculated, their electrical parameters of J{sub sc}, V{sub oc}, FF and η under the illumination condition have been determined and these electrical properties have been discussed in details.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Investigation of Structure and Crack Formation in Welded Joints of Single Crystal Ni-Base Alloys

Conditions of initiation of hot cracks in welding of single crystal heat-resistant alloys with a 56% content of the γ’-phase were studied. Conditions for providing a polycrystalline structure in HAZ and part of the weld metal were artificially created in one region of a welded joint with the single crystal structure. Welding of the single crystal alloy was performed by the electron beam method in vacuum. Cracks in a low-temperature ductility dip range (ductility dip cracking) were found to form in HAZ and weld of a welded joint with the polycrystalline structure. The nature of cracking of the single crystal weld is related to formation of low-melting point eutectoid interlayers, as well as to exhausting of the safety factor for ductility. In conclusion, cracks in the single crystal weld along the strain grain boundaries are formed by a similar mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Ambient condition laser writing of graphene structures on polycrystalline SiC thin film deposited on Si wafer

We report laser induced local conversion of polycrystalline SiC thin-films grown on Si wafers into multi-layer graphene, a process compatible with the Si based microelectronic technologies. The conversion can be achieved using a 532 nm CW laser with as little as 10 mW power, yielding {approx}1 {mu}m graphene discs without any mask. The conversion conditions are found to vary with the crystallinity of the film. More interestingly, the internal structure of the graphene disc, probed by Raman imaging, can be tuned with varying the film and illumination parameters, resembling either the fundamental or doughnut mode of a laser beam.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Structure and Properties of VT6 Alloy Obtained by Layered Selective Sintering of a Powder

This paper is focused on a clarification and analysis of the regularities of formation of the structure and properties of samples of the titanium-based alloy VT6, obtained by methods of conventional metallurgy and formed by layered selective electron-beam sintering in vacuum (using the Arcam A2X (3D printer) system (Arcam, Sweden)) of VT6 titanium powder with particle size 40–100 μm. Additional modification of the samples was realized by irradiating the surface with an intense pulsed electron beam (15 keV, 45 J/cm{sup 2}, 200 μs, 10 pulses, 0.3 s{sup –1}, 3.5·10{sup –2} Pa). It is shown that the action of a pulsed electron beam on the surface of samples formed by layered selective electron-beam sintering leads to a significant reduction in the porosity of the surface layer of the material and formation in the surface layer of a polycrystalline structure (grain size 15–60 μm) with a substructure in the form of crystallization cells (cell size 0.5–1.2 μm). Electron-beam processing of samples prepared by methods of conventional metallurgy for the indicated electron-beam parameters leads to the formation in the surface layer of a polycrystalline structure (grain size 50–800 μm) with a laminar intragrain substructure. Mechanical tests, performed by stretching flat samples, showed that the highest combination of mechanical strength and plasticity is possessed by samples obtained by layered selective electron-beam sintering with subsequent irradiation by an intense pulsed electron beam.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Improvement of adhesion and barrier properties of biomedical stainless steel by deposition of YSZ coatings using RF magnetron sputtering

The AISI 316L stainless steel (SS) has been widely used in both artificial knee and hip joints in biomedical applications. In the present study, yttria stabilized zirconia (YSZ, ZrO{sub 2} + 8% Y{sub 2}O{sub 3}) films were deposited on AISI 316L SS by radio-frequency magnetron sputtering using different power densities (50–250 W) and deposition times (30–120 min) from a YSZ target. The crystallographic orientation and surface morphology were studied using X-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The effects of the surface modification on the corrosion performance of AISI 316L SS were evaluated in phosphate buffered saline (PBS) solution using an electrochemical test on both the virgin and coated samples. The YSZ coatings have a (111) preferred orientation during crystal growth along the c-axis for short deposition times (30–60 min), whereas a polycrystalline structure forms during deposition times from 90 to 120 min. The corrosion protective character of the YSZ coatings depends on the crystal size and film thickness. A significant increase in adhesion and corrosion resistance by at least a factor of 46 and a higher breakdown potential were obtained for the deposited coatings at 200 W (120 min). - Highlights: • Well-formed and protective YSZ coatings were achieved on AISI 316L SS substrates. • Films grown at high power and long deposition time have polycrystalline structures. • The crystal size varies from ∼ 5 to 30 nm as both power and deposition time increased. • The differences of corrosion resistance are attributed to internal film structure.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Microstructure and interface control of GaN/MgAl{sub 2}O{sub 4} grown by metalorganic chemical vapor deposition: Substrate-orientation dependence

GaN films with single-crystal and polycrystalline structure were deposited on (111) and (100) MgAl{sub 2}O{sub 4} substrates by metalorganic chemical vapor deposition using a substrate modified by chemical etching and thermal passivation. The interface structure and chemical bonding state of the GaN/MgAl{sub 2}O{sub 4} interface was investigated using angle-resolved x-ray photoelectron spectroscopy and resulting valence band spectra. Our results indicate that the Al{sub 2}O{sub 3} buffered layer induced by thermal passivation of the (111) substrate remains unchanged during GaN deposition, which is primarily responsible for the epitaxial growth of GaN on (111) MgAl{sub 2}O{sub 4} substrate. However, for the as-processed (100) substrate, interfacial reactions take place between the formed MgO-terminated surface and GaN films and GaN with a polycrystalline structure on (100) substrate forms. From the interface engineering viewpoint, the appropriate interface modification will allow control of the interface reaction to obtain high-quality GaN films for future optoelectronic devices.

36 MATERIALS SCIENCE↗