Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “material defects”

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 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Breaking the Energy Barrier of Heavy Metal Ion Diffusion in Micropores with Mesoporous 3D Graphene for Fast and Efficient Cu2+ Removal

Efficient removal of heavy metals from water critically depends not only on adsorption capacity but also on ion diffusion kinetics and the associated energy barriers. In conventional carbon adsorbents, severe diffusion confinement within micropores restricts ion transport, resulting in sluggish adsorption kinetics and large apparent activation energies despite high specific surface areas. Here, we demonstrate that this fundamental limitation is overcome by engineering meso/macroporous architectures in the 3D graphene materials synthesized via our discovered alkali-metal reactions with\\\\r\\\\n2\\\\r\\\\nCO. The unique 3D graphene materials possess defect-rich graphene frameworks with interconnected meso/macroporous networks, exhibiting simultaneously high surface area and greatly enhanced meso/macropore volume that enable efficient access to adsorption sites. As a result, the Cu2+ adsorption on 3D graphene proceeds with very low activation energies (4.98 kJ mol–1), which is almost 4 times smaller than on activated carbon (23.1 kJ mol–1). This finding offers a promising platform for efficient and sustainable water purification.

25 ENERGY STORAGE↗
DOE OSTI2020

Using Atom Dynamics to Map the Defect Structure Around an Impurity in Nano-Hematite

The geochemical cycling of actinides such as U is strongly controlled by Fe (oxyhydr)oxides. Indeed, the strong affinity of these minerals for U has factored into the design of geologic repositories for the long-term storage of nuclear waste. Many decades of work have focused on detailing the local coordination environment U associated with hematite (a-Fe2O3), a common and stable Fe(III) oxide, in order to better predict the fate and transport of U in the sub-surface. Here, for the first time, molecular dynamic simulations and atomically resolved electron microscopy of uranium atom mobility under the beam were used to map the topology of defect clusters surrounding structurally incorporated U in hematite. The ability to observe vacancies by means of metal atom hopping can be used to directly probe defects in other materials, with promising applications in geochemistry and materials science.

Ilton, Eugene S.↗
DOE OSTI2021

Solvent Processing and Ionic Liquid-Enabled Long-Range Vertical Ordering in Block Copolymer Films with Enhanced Film Stability

Rapid and reliable processing methods for forming ordered block copolymer (BCP) materials with low defect density in a thin film geometry are required for many nanotechnology applications. Vertically aligned BCP structures, in particular, have applications ranging from nanolithography for electronics and photonics to nanoporous membranes for water remediation and novel batteries for flexible electronics. However, the attainment of nearly complete vertical orientational order of the BCP ordered phase remains challenging. Solvent-based techniques, such as direct immersion annealing (DIA) and solvent vapor annealing (SVA), have immense potential for these applications of BCP films, as it allows for tuning of their thermodynamic, structural, and chain mobility driven kinetic properties. We first demonstrate that DIA, using a judicious choice of binary solvent mixtures along with a relatively hydrophobic ionic liquid (IL), induces the rapid vertical ordering in polystyrene-b-polymethylmethacrylate (PS-PMMA) block copolymer in lamellar films. The IL establishes synergy to the binary solvent mixture of toluene and heptane to 1 create a near-neutral solvent environment for attaining the vertical microstructure of the BCP. Next, we show that IL can suppress the de-wetting of the PS-PMMA films to achieve long-range order using SVA in cylindrical films for long annealing times. Both vertical and horizontal morphology is attained in these films by selecting different solvent environments. Furthermore, attaining enhanced vertical and horizontal BCP structure with long-range defect-free order by tuning solvent quality and using additives like IL can render them useful for many nanotech applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Surface Ligands for Methylammonium Lead Iodide Films: Surface Coverage, Energetics, and Photovoltaic Performance

Surface ligand treatment provides a promising approach for passivating defect states, improving material and device stability, manipulating interfacial energetics, and improving the performance of perovskite solar cells (PSCs). To facilitate targeted selection and design of surface ligands for PSCs, it is necessary to establish relationships between ligand structure and perovskite surface properties. In this work, surface ligands with different binding groups are investigated to determine their extent of surface coverage, whether they form a surface monolayer or penetrate the perovskite, how they influence material energetics and photoluminescence, and how this combination of factors affects PSC performance. Ultraviolet and inverse photoelectron spectroscopy measurements show that surface ligands can significantly shift the ionization energy and electron affinity. Lastly, these changes in surface energetics substantially impact PSC performance, with the performance decreasing for ligands that create less favorable energy landscapes for electron transfer from MAPbI 3 to the electron transport layer, C 60 .

14 SOLAR ENERGY↗
DOE OSTI2020

Dynamic Manipulation in Piezoresponse Force Microscopy: Creating Nonequilibrium Phases with Large Electromechanical Response

We discuss how domain walls and topological defects in ferroelectric materials have emerged as a powerful tool for functional electronic devices including memory and logic. Similarly, wall interactions and dynamics underpin a broad range of mesoscale phenomena ranging from giant electromechanical responses to memory effects. Exploring the functionalities of individual domain walls, their interactions, and controlled modifications of the domain structures is crucial for applications and fundamental physical studies. However, the dynamic nature of these features severely limits studies of their local physics since application of local biases or pressures in piezoresponse force microscopy induce wall displacement as a primary response. Here, we introduce an approach for the control and modification of domain structures based on automated experimentation, whereby real-space image-based feedback is used to control the tip bias during ferroelectric switching, allowing for modification routes conditioned on domain states under the tip. This automated experiment approach is demonstrated for the exploration of domain wall dynamics and creation of metastable phases with large electromechanical response.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Probing Metastable Domain Dynamics via Automated Experimentation in Piezoresponse Force Microscopy

The dynamics of complex topological defects in ferroelectric materials is explored using automated experimentation in piezoresponse force microscopy. Specifically, a complex trigger system (i.e., “FerroBot”) is employed to study metastable domain-wall dynamics in Pb 0.6 Sr 0.4 TiO 3 thin films. Several regimes of superdomain wall dynamics have been identified, including smooth domain-wall motion and significant reconfiguration of the domain structures. We have further demonstrated that microscopic mechanisms of the domain-wall dynamics can be identified; i.e., domain-wall bending can be separated from irreversible domain reconfiguration regimes. In conjunction, phase-field modeling was used to corroborate the observed mechanisms. As such, the observed superdomain dynamics can provide a model system for classical ferroelectric dynamics, much like how colloidal crystals provide a model system for atomic and molecular systems.

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

A molecular design principle of lyotropic liquid-crystalline conjugated polymers with directed alignment capability for plastic electronics

Conjugated polymers with a one-dimensional p-orbital overlap exhibit optoelectronic anisotropy. Their unique anisotropic properties can be fully realized in device applications only when the conjugated chains are aligned. Here, we report a molecular design principle of conjugated polymers to achieve concentration-regulated chain planarization, self-assembly, liquid-crystal-like good mobility and non-interdigitated side chains. As a consequence of these intra- and intermolecular attributes, chain alignment along an applied flow field occurs. This liquid-crystalline conjugated polymer was realized by incorporating intramolecular sulphur–fluorine interactions and bulky side chains linked to a tetrahedral carbon having a large form factor. By optimizing the polymer concentration and the flow field, we could achieve a high dichroic ratio of 16.67 in emission from conducting conjugated polymer films. Two-dimensional grazing-incidence X-ray diffraction was performed to analyse a well-defined conjugated polymer alignment. Thin-film transistors built on highly aligned conjugated polymer films showed more than three orders of magnitude faster carrier mobility along the conjugated polymer alignment direction than the perpendicular direction.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Defect detection in atomic-resolution images via unsupervised learning with translational invariance

Abstract Crystallographic defects can now be routinely imaged at atomic resolution with aberration-corrected scanning transmission electron microscopy (STEM) at high speed, with the potential for vast volumes of data to be acquired in relatively short times or through autonomous experiments that can continue over very long periods. Automatic detection and classification of defects in the STEM images are needed in order to handle the data in an efficient way. However, like many other tasks related to object detection and identification in artificial intelligence, it is challenging to detect and identify defects from STEM images. Furthermore, it is difficult to deal with crystal structures that have many atoms and low symmetries. Previous methods used for defect detection and classification were based on supervised learning, which requires human-labeled data. In this work, we develop an approach for defect detection with unsupervised machine learning based on a one-class support vector machine (OCSVM). We introduce two schemes of image segmentation and data preprocessing, both of which involve taking the Patterson function of each segment as inputs. We demonstrate that this method can be applied to various defects, such as point and line defects in 2D materials and twin boundaries in 3D nanocrystals.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A compact tunable quadrupole lens for brighter and sharper ultra-fast electron diffraction imaging

In this article, we report our proof-of-principle design and experimental commissioning of a broadly tunable and low-cost transverse focusing lens system for MeV-energy electron beams. The lens system based on electromagnetic (EM) quadrupoles has been built as a part of the existing instrument for ultra-fast electron diffraction (UED) experiments at the Accelerator Test Facility II (ATF-II) at Brookhaven National Laboratory (BNL). We experimentally demonstrated the independent control of the size and divergence of the beam with the charge ranging from 1 to 13 pC. The charge density and divergence of the beam at the sample are the most important factors determining the quality of the Bragg-diffraction image (BDI). By applying the Robust Conjugate Directional Search (RCDS) algorithm for online optimization of the quadrupoles, the transverse beam size can be kept constant down to 75 µm from 1 to 13 pC. The charge density is nearly two orders of magnitude higher than the previously achieved value using a conventional solenoid. Using the BDI method we were able to extract the divergence of the beam in real-time and apply it to the emittance measurement for the first time. Our results agree well with simulations and with the traditional quadrupole scan method. The real-time divergence measurement opens the possibility of online optimization of the beam divergence (< 0.2 mrad) at the sample with the increased beam charge. This optimization is crucial for the future development of single-shot ultra-fast electron microscope (UEM). Finally, we demonstrated BDI with significant improvement, up to 3 times higher peak intensity and 2 times sharper Bragg-diffraction peaks at 13 pC. The charge is now limited by the laser power and increasing charge may improve the quality of BDI further. The capability we demonstrated here provides us with opportunities for new sciences using near-parallel, bright and ultrafast electron beams for single-shot imaging, to directly visualize the dynamics of defects and nanostructured materials, or even record molecular movie, which are impossible using present electron-beam technologies.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Toward fully automated UED operation using two-stage machine learning model

To demonstrate the feasibility of automating UED operation and diagnosing the machine performance in real time, a two-stage machine learning (ML) model based on self-consistent start-to-end simulations has been implemented. This model will not only provide the machine parameters with adequate precision, toward the full automation of the UED instrument, but also make real-time electron beam information available as single-shot nondestructive diagnostics. Furthermore, based on a deep understanding of the root connection between the electron beam properties and the features of Bragg-diffraction patterns, we have applied the hidden symmetry as model constraints, successfully improving the accuracy of energy spread prediction by a factor of five and making the beam divergence prediction two times faster. The capability enabled by the global optimization via ML provides us with better opportunities for discoveries using near-parallel, bright, and ultrafast electron beams for single-shot imaging. It also enables directly visualizing the dynamics of defects and nanostructured materials, which is impossible using present electron-beam technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quantum embedding theories to simulate condensed systems on quantum computers.

Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties that are more complex than tractable at present on classical architectures. Here, we discuss computational frameworks to carry out electronic structure calculations of solids on noisy intermediate-scale quantum computers using embedding theories, and we give examples for a specific class of materials, that is, solid materials hosting spin defects. These are promising systems to build future quantum technologies, such as quantum computers, quantum sensors and quantum communication devices. Although quantum simulations on quantum architectures are in their infancy, promising results for realistic systems appear to be within reach.

Vorwerk, Christian↗
DOE OSTI2022

Elucidating correlated defects in metal organic frameworks using theory-guided inelastic neutron scattering spectroscopy

Metal organic frameworks (MOFs) that incorporate metal oxide cluster nodes, exemplified by UiO-66, have been widely studied, especially in terms of their deviations from the ideal, defect-free crystalline structures. Although defects such as missing linkers, missing nodes, and the presence of adventitious synthesis-derived node ligands (such as acetates and formates) have been proposed, their exact structures remain unknown. Previously, it was demonstrated that defects are correlated and span multiple unit cells. The highly specialized techniques used in these studies are not easily applicable to other MOFs. Thus, there is a need to develop new experimental and computational approaches to understand the structure and properties of defects in a wider variety of MOFs. Here, we show how low-frequency phonon modes measured by inelastic neutron scattering (INS) spectroscopy can be combined with density functional theory (DFT) simulations to provide unprecedented insights into the defect structure of UiO-66. We are able to identify and assign peaks in the fingerprint region (<100 cm –1 ) which correspond to phonon modes only present in certain defective topologies. Specifically, this analysis suggests that our sample of UiO-66 consists of predominantly defect-free fcu regions with smaller domains corresponding to a defective bcu topology with 4 and 2 acetate ligands bound to the Zr 6 O 8 nodes. Importantly, the INS/DFT approach provides detailed structural insights (e.g., relative positions and numbers of acetate ligands) that are not accessible with microscopy-based techniques. Furthermore, the quantitative agreement between DFT simulations and the experimental INS spectrum combined with the relative simplicity of sample preparation, suggests that this methodology may become part of the standard and preferred protocol for the characterization of MOFs, and, in particular, for elucidating the structure defects in these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Quantitative in-situ scanning electron microscope pull-out experiments and molecular dynamics simulations of carbon nanotubes embedded in palladium

In this paper, we present our results of experimental and numerical pull-out tests on carbon nanotubes (CNTs) embedded in palladium. We prepared simple specimens by employing standard silicon wafers, physical vapor deposition of palladium and deposition of CNTs with a simple drop coating technique. An AFM cantilever with known stiffness connected to a nanomanipulation system was utilized inside a scanning electron microscope (SEM) as a force sensor to determine forces acting on a CNT during the pull-out process. SEM-images of the cantilever attached to a CNT have been evaluated for subsequent displacement steps with greyscale correlation to determine the cantilever deflection. We compare the experimentally obtained pull-out forces with values of numerical investigations by means of molecular dynamics and give interpretations for deviations according to material impurities or defects and their influence on the pull-out data. We find a very good agreement of force data from simulation and experiment, which is 17 nN and in the range of 10–61 nN, respectively. Our findings contribute to the ongoing research of the mechanical characterization of CNT-metal interfaces. This is of significant interest for the design of future mechanical sensors utilizing the intrinsic piezoresistive effect of CNTs or other future devices incorporating CNT-metal interfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Antimicrobial polymers - The antibacterial effect of photoactivated nano titanium dioxide polymer composites

To obtain a polymer with antimicrobial properties for medical and sanitary applications nanoscale titanium dioxide (TiO{sub 2}) particles have been incorporated into a medical grade polypropylene (PP) matrix with various filler contents (0 wt %, 2 wt %, 10 wt % and 15 wt %). The standard application of TiO{sub 2} for antimicrobial efficacy is to deposit a thin TiO{sub 2} coating on the surface. In contrast to the common way of applying a coating, TiO{sub 2} particles were applied into the bulk polymer. With this design we want to ensure antimicrobial properties even after application of impact effects that could lead to surface defects. The filler material (Aeroxide® TiO{sub 2} P25, Evonik) was applied via melt compounding and the compounding parameters were optimized with respect to nanoscale titanium dioxide. In a next step the effect of UV-irradiation on the compounds concerning their photocatalytic activity, which is related to the titanium dioxide amount, was investigated. The photocatalytic effect of TiO{sub 2}-PP-composites was analyzed by contact angle measurement, by methylene blue testing and by evaluation of inactivation potential for Escherichia coli (E.coli) bacteria. The dependence of antimicrobial activity on the filler content was evaluated, and on the basis of different titanium dioxide fractions adequate amounts of additives within the compounds were discussed. Specimens displayed a higher photocatalytic and also antimicrobial activity and lower contact angles with increasing titania content. The results suggest that the presence of titania embedded in the PP matrix leads to a surface change and a photocatalytic effect with bacteria killing result.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Broadband nanophotonic waveguides and resonators based on epitaxial GaN thin films

We demonstrate broadband, low loss optical waveguiding in single crystalline GaN grown epitaxially on c-plane sapphire wafers through a buffered metal-organic chemical vapor phase deposition process. High Q optical microring resonators are realized in near infrared, infrared, and near visible regimes with intrinsic quality factors exceeding 50 000 at all the wavelengths we studied. TEM analysis of etched waveguide reveals growth and etch-induced defects. Reduction of these defects through improved material and device processing could lead to even lower optical losses and enable a wideband photonic platform based on GaN-on-sapphire material system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Influence of proton radiation on the minority carrier lifetime in midwave infrared InAs/InAsSb superlattices

Influence of proton radiation on the minority carrier lifetime and on carrier concentrations in InAs/InAsSb superlattices has been studied for radiation doses up to 300 krad. The lifetime decreased from 1.8 μs down to 430 ns as the dose was increased. A variation of the carrier concentration in the range 1–2 × 10{sup 15} with increasing radiation dose was observed. The lifetime drop was however mainly caused by added Shockley-Read-Hall defects in the material. The position of these Shockley-Read-Hall centers was estimated to ∼60 meV below the conduction band edge from comparison between calculated and measured temperature dependencies of the minority carrier lifetime.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Photoluminescence and electroluminescence from Ge/strained GeSn/Ge quantum wells

Ge/strained GeSn/Ge quantum wells are grown on a 300 mm Si substrate by chemical vapor deposition. The direct bandgap emission from strained GeSn is observed in the photoluminescence spectra and is enhanced by Al{sub 2}O{sub 3}/SiO{sub 2} passivation due to the field effect. The electroluminescence of the direct bandgap emission of strained GeSn is also observed from the Ni/Al{sub 2}O{sub 3}/GeSn metal-insulator-semiconductor tunneling diodes. Electroluminescence is a good indicator of GeSn material quality, since defects in GeSn layers degrade the electroluminescence intensity significantly. At the accumulation bias, the holes in the Ni gate electrode tunnel to the strained n-type GeSn layer through the ultrathin Al{sub 2}O{sub 3} and recombine radiatively with electrons. The emission wavelength of photoluminescence and electroluminescence can be tuned by the Sn content.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Defects in Semiconductors

All semiconductors, whether by design or by accident, contain defects. The fundamental properties of defects, such as impurities, native defects, and extended defects, affect a broad range of applications. These technologically important defects may be introduced during growth and processing. Electrical, optical, and magnetic phenomena related to defects have been observed experimentally and studied theoretically in a variety of materials. In addition to traditional semiconductors (elemental, III–V, and II–VI), emerging materials include organic semiconductors, nitrides, oxides, and topological insulators, in bulk crystal and thin-film forms as well as low-dimensional and nanoscale structures.

36 MATERIALS SCIENCE↗