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At least 235 records · Page 13

All sources NASA NTRS DOE OSTI

DOE OSTI2025

Controlling Oxidation of Nb in Oxygen Abundant Environments

Modern particle accelerators depend on Superconducting Radio Frequency (SRF) cavities made from high-purity niobium (Nb) to achieve optimal performance, including high quality factors and strong accelerating gradients. However, when exposed to air, niobium naturally forms a complex oxide layer that can introduce surface imperfections and carbon contamination. This work examines an alternative oxidation strategy under oxygen-rich conditions to better regulate the oxide formation process. The ultimate objective is to improve surface uniformity and cleanliness, thereby reducing defect density and enhancing performance. We used Confocal Microscopy, Scanning Electron Microscopy (SEM), and X-Ray Photoelectron Spectroscopy (XPS) to analyze surface changes. We used standard metrics, like Arithmetic Average Roughness (Ra) and Root Mean Square (Rq). Three oxidation methods were applied: short, extended, and a repeated HF and H₂O₂ oxidation process. Preliminary results show promising reductions in carbon contamination and surface defects.

Romero, Juan [Fermilab]↗

DOE OSTI2021

Computational study of the effect of core–skin structure on the mechanical properties of carbon nanofibers

The effect of the core–skin structure on the mechanical properties of carbon nanofibers is investigated in large-scale molecular dynamics simulations of tensile deformation of carbon nanofibers with the core–skin and homogeneous structures. Contrary to an established notion of the deleterious effect of the skin layer on the strength of carbon fibers, the presence of a high-quality skin layer is found to increase both the Young’s modulus and tensile strength of the nanofiber. A detailed analysis of the fracture process indicates that the nanofiber strengthening is related to the ability of skin layer to suppress crack nucleation at the core–skin interface. Furthermore, the computational predictions suggest that the design of new approaches to carbon fiber manufacturing and processing leading to the generation of a high-quality skin layer while avoiding the introduction of structural defects at the core–skin interface may yield a significant enhancement of the mechanical properties of carbon fibers.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Intentional carbon doping reveals CH as an abundant charged impurity in nominally undoped synthetic WS 2 and WSe 2

Understanding the physical properties and controlling the generation of intrinsic and extrinsic defects is central to the technological adoption of 2D materials in devices. Here we identify a charged carbon-hydrogen complex at a chalcogen site (CH X ) as a common, charged impurity in synthetically grown transition metal dichalcogenides (TMDs). This conclusion is drawn by comparing high resolution scanning probe microscopy measurements of nominally undoped and intentionally carbon doped TMD samples. While CH impurity densities in undoped CVD-grown WS 2 and MOCVD-grown WSe 2 can range anywhere from parts per million to parts per thousand, CH densities in the percentage levels were selectively generated by a post-synthetic methane plasma treatment. Our study indicates that methane plasma treatment is a selective and clean method for the controlled introduction of a charged carbon-hydrogen complex at a surface chalcogen site, adefect that is commonly present in synthetic TMDs.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Developing a New Polyolefin Precursor for Low-Cost, High-Strength Carbon Fiber

Current high-strength carbon fibers (CFs) are mostly derived from PAN polymer precursor, which are very expensive with limited usage in the high-end products. On the other hand, it has also stimulated research interest to develop new low-cost precursors and manufacturing process. Despite numerous studies, researchers have yet to develop a new polymeric precursor that is less expensive, melt-spinnable, and offers a high C-yield. In this three-year R&D project, we proposed three consecutive research phases, including (i) the development of new polyolefin-based precursors that can be thermally transformed to C material in one heating step under inert atmosphere and achieved a C-yield >80%, which is more than 60% higher than that of current PAN precursor, (ii) With the suitable new polyolefin-based precursor, we can focus on CF manufacturing process, including fiber spinning, stabilization, and carbonization, to form high quality carbon fibers with the desirable polymorphous morphology, and (iii) the investigation of thermal conversion process under tension for converting polyolefin-based precursor fibers to high tensile strength carbon fibers with specific graphite crystallite size, orientation of basal line, order-disorder ratio, fiber diameter, and reduced structural defect (voids). composites.

08 HYDROGEN↗

NASA NTRS2002

Properties of M40J Carbon/PMR-II-50 Composites Fabricated with Desized and Surface Treated Fibers. Characterization of M40J Desized and Finished Fibers

To increase performance and durability of high temperature composites for potential rocket engine components, it is necessary to optimize wetting and interfacial bonding between high modulus carbon fibers and high temperature polyimide resins. It has been previously demonstrated that the electro-oxidative shear treatments used by fiber manufacturers are not effective on higher modulus fibers that have fewer edge and defect sites in the surface crystallites. In addition, sizings commercially supplied on most carbon fibers are not compatible with polyimides. This study was an extension of prior work characterizing the surface chemistry and energy of high modulus carbon fibers (M40J and M60J, Torray) with typical fluorinated polyimide resins, such as PMR-II-50. A continuous desizing system which utilizes environmentally friendly chemical- mechanical processes was developed for tow level fiber and the processes were optimized based on weight loss behavior, surface elemental composition (XPS) and morphology (FE-SEM) analyses, and residual tow strength of the fiber, and the similar approaches have been applied on carbon fabrics. Both desized and further treated with a reactive finish were investigated for the composite reinforcement. The effects of desizing and/or subsequent surface retreatment on carbon fiber on composite properties and performance including fiber-matrix interfacial mechanical properties, thermal properties and blistering onset behavior will be discussed in this presentation.

Allred, Ronald E.↗

NASA NTRS2003

Thermomechanical Properties of Interface Modified M40J Carbon/PMR-II-50 Composites

To increase performance and durability of high-temperature composites for potential rocket engine components, it is necessary to optimize wetting and interfacial bonding between high modulus carbon fibers and high-temperature polyimide resins. It has been previously demonstrated that the electro-oxidative shear treatments used by fiber manufacturers are not effective on higher modulus fibers that have fewer edge and defect sites in the surface crystallites. In addition, sizings commercially supplied on most carbon fibers are not compatible with polyimides. In this study, the surface chemistry and energy of high modulus carbon fibers (M40J and M60J, Torray) and typical fluorinated polyimide resins, such as PMR-11-50 were characterized. A continuous desizing system that uses an environmentally friendly chemical- mechanical process was developed for tow level fiber. Composites were fabricated with fibers containing the manufacturer's sizing, desized, and further treated with a reactive finish. Results of room temperature tests show that desizing reduces interface sensitive properties compared to the manufacturer's sizing and that subsequent surface re-treatment with reactive finish increases interface sensitive properties. Properties of thermally aged composites and composites with varying finish concentrations will also be discussed.

Allred, Ronald E.↗

NASA NTRS2003

Thermomechanical Properties of M40J Carbon/PMR-II-50 Composites

To increase performance and durability of high-temperature composites for potential rocket engine components, it is necessary to optimize wetting and interfacial bonding between high modulus carbon fibers and high-temperature polyimide resins. It has been previously demonstrated that the electro-oxidative shear treatments used by fiber manufacturers are not effective on higher modulus fibers that have fewer edge and defect sites in the surface crystallites. In addition, sizings commercially supplies on most carbon fibers are not compatible with polyimides. In this study, the surface chemistry and energy of high modulus carbon fibers (M40J and M60J, Torray) and typical fluorinated polyimide resins, such as PMR-II-50 were characterized. A continuous desizing system that uses an environmentally friendly chemical-mechanical process was developed for tow level fiber. Composites were fabricated with fibers containing the manufacturer's sizing, desized, and further treated with a reactive finish. Results of room temperature tests show that desizing reduces interface sensitive properties compared to the manufacturer's sizing and that subsequent surface re-treatment with reactive finish increases interface sensitive properties. Properties of thermally aged composites and composites with varying finish concentrations are also discussed.

Ronald E. Allred↗

NASA NTRS1979

Composite components under impact load and effects of defects on the loading capacity

Investigations were carried out on a horizontal tail assembly made of carbon fiber reinforced plastic for the Alpha Jet. The possibility of obtaining a leading edge nose design lighter but not more expensive than a metal version was studied. An important consideration was sufficient resistance of the leading edge against impact of stones and hailstones combined with high degree of stiffness. The improvement of energy reception characteristics of the materials through suitable laminate design was considered. Since certain defects occur in structural components, the effects of such defects on the characteristics of the parts were also studied.

Aoki, R.↗

DOE OSTI2025

Radiation Response of Low Dimensional Carbon Systems

The project is aimed at understanding the fundamentals of radiation response of low dimensional carbon systems and irradiation-induced mechanical property changes, with a focus on the unique phenomena caused by their geometry, boundary, and quantum size effects. In comparison with their bulk counterparts (graphite), radiation responses of low-dimensional carbon systems are substantially different. The differences exist at almost every stage of defect development, namely, displacement creation, damage cascade, thermal spike formation defect recombination, defect clustering, and structural reconstruction. Many traditional concepts in ion-solid interaction theory do not apply at the nanoscale or require substantial modification. Through this project, we systematically studied various aspects of radiation damage development in graphene, carbon nanotubes (CNTs), and graphite.

36 MATERIALS SCIENCE↗

DOE OSTI2022

The role of temperature on defect diffusion and nanoscale patterning in graphene

Graphene is of great scientific interest due to a variety of unique properties such as ballistic transport, spin selectivity, the quantum hall effect, and other quantum properties. Nanopatterning and atomic scale modifications of graphene are expected to enable further control over its intrinsic properties, providing ways to tune the electronic properties through geometric and strain effects, introduce edge states and other local or extended topological defects, and sculpt circuit paths. The focused beam of a scanning transmission electron microscope (STEM) can be used to remove atoms, enabling milling, doping, and deposition. Utilization of a STEM as an atomic scale fabrication platform is increasing; however, a detailed understanding of beam-induced processes and the subsequent cascade of aftereffects is lacking. Here, we examine the electron beam effects on atomically clean graphene at a variety of temperatures ranging from 400 to 1000 °C. We find that temperature plays a significant role in the milling rate and moderates competing processes of carbon adatom coalescence, graphene healing, and the diffusion (and recombination) of defects. The results of this work can be applied to a wider range of 2D materials and introduce better understanding of defect evolution in graphite and other bulk layered materials.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Effects of as-received defects on ceramic matrix composites properties using high-fidelity microstructures with periodic boundary conditions

The presence of microstructural defects in as-received specimens of ceramic matrix composites (CMCs) significantly influences their constitutive response and damage, highlighting the importance of characterization and quantification of these defects for accurate assessment of damage and failure in the service environment. In a recent effort, the authors developed an algorithm to generate stochastic representative volume elements (SRVEs) of Carbon fiber Silicon-Carbide-Nitride matrix (C/SiNC) CMCs based on extensive multiscale material and defect characterization data. This paper implements this algorithm within a commercial finite element solver with periodic boundary conditions (PBCs) for high-fidelity micromechanics analysis and investigation of macroscopic material behavior of C/SiNC composites. Different loading directions are used to predict the global mechanical properties, and the results are in excellent agreement with theoretical (rule of mixture) predictions. Subsequently, the effects of as-received defects on the global and local responses are investigated. The results show that intratow porosity has pronounced degradation effects on the global elastic properties and results in complex stress localization patterns, which can be attributed to potential damage initiation sites.

Khafagy, Khaled H.↗

DOE OSTI2022

First-principles study of the T center in silicon

The T center in silicon is a well-known carbon-based color center that has been recently considered for quantum technology applications. Using first-principles computations, we show that the excited state is formed by a defect-bound exciton made of a localized defect state occupied by an electron to which a hole is bound. The localized state is of strong carbon p character and reminiscent of the localization of the unpaired electron in the ethyl radical molecule. The radiative lifetime for the defect-bound exciton is calculated to be on the order of microseconds, much longer than for other quantum defects such as the nitrogen vacancy center in diamond and in agreement with experiments. The longer lifetime is associated with the small transition dipole moment as a result of the very different nature of the localized and delocalized states forming the defect-bound exciton. Finally, we use first-principles calculations to assess the stability of the T center. Here, we find the T center to be stable against decomposition into simpler defects when keeping the stoichiometry fixed. However, we identify that the T center is easily prone to (de)hydrogenation and so requires very precise annealing conditions (temperature and atmosphere) to be efficiently formed.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Influence of Polymorphs and Local Defect Structures on NMR Parameters of Graphite Fluorides

In this study, the role of local molecular structure on calculated 13 C and 19 F NMR chemical shifts for graphite fluoride materials was explored by using gauge-including projector augmented wave (GIPAW) computational methods for different periodic crystal polymorphs and density functional theory (DFT) gauge-including atomic orbital (GIAO) computational methods for individual graphite fluoride platelets, i.e., fluorinated graphene (FG). The impact of stacking sequences, d -spacing, and ring conformations on fully fluorinated graphite fluoride structures was investigated. A range of different defects including Stone–Wales, F and C vacancies, void formation, and F inversion were also evaluated using FG structures. These calculations show that distinct chemical shift signatures exist for many of these polymorphs and defects, therefore providing a basis for spectral assignment and development of models describing the mean local CF structure in disordered graphite fluoride materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1980

Impurities in silicon solar cells

The paper investigates the effects of metallic impurities on the performance of silicon solar cells. Czochralski and polycrystalline ingots were employed with boron and phosphorus as primary dopants and with controlled additions of secondary impurities. The data obtained from over 200 crystals indicate that impurity-induced performance loss is primarily due to a reduction of the base diffusion length. Based on this observation, a model is developed which predicts cell performance as a function of secondary impurity concentrations. The model calculations are in good agreement with experimental values except for Cu, Ni, Fe, and to a lesser degree, carbon, which at higher concentrations degrade the cell by junction defect mechanisms.

Davis, J. R., Jr.↗

NASA NTRS1999

Visualization of Subsurface Defects in Composites using a Focal Plane Array Infrared Camera

A technique for enhanced defect visualization in composites via transient thermography is presented in this paper. The effort targets automated defect map construction for multiple defects located in the observed area. Experimental data were collected on composite panels of different thickness with square inclusions and flat bottom holes of different depth and orientation. The time evolution of the thermal response and spatial thermal profiles are analyzed. The pattern generated by carbon fibers and the vignetting effect of the focal plane array camera make defect visualization difficult. An improvement of the defect visibility is made by the pulse phase technique and the spatial background treatment. The relationship between a size of a defect and its reconstructed image is analyzed as well. The image processing technique for noise reduction is discussed.

Plotnikov, Yuri A.↗

DOE OSTI2026

Optimal spin-qubit hallmarks of sulfur-vacancy defects in 4H-SiC: Design from first principles

We propose neutral defects in 4H-SiC comprising a silicon vacancy and a sulfur atom dopant substituting a carbon atom as an optically controllable spin qubit with application in quantum computing and quantum telecommunications. According to our state-of-the-art first-principles calculation, the proposed defect possess very promising qubit functionalities. This system once again confirms our hypothesis for the rational design of spin qubits and single-photon emitters. Importantly, the atoms of this system have high-abundance isotopes with zero nuclear spin ensuring high spin-coherence time of the qubit.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Effect of Molecular Structure of Quinones and Carbon Electrode Surfaces on the Interfacial Electron Transfer Process

Quinones can undergo thermodynamically reversible proton-coupled electron transfer reactions and are being applied as electroactive compounds in aqueous organic batteries. However, the electrochemical reversibility of these compounds is affected not only by their molecular structure but also by the properties of a carbon-based electrode surface. This study combines experimental and theoretical approaches to understand this dependence. Specifically, we study the electron transfer kinetics of two synthesized quinone derivatives and two commercially available ones with a glassy carbon, a highly ordered pyrolytic graphite, and a high-edge-density graphite electrode (HEDGE). The electrochemical reversibility is notably improved on the HEDGE, which shows a higher density of defects and presents oxygenated functional groups at its surface. The electron transfer kinetics are controlled by adsorbed species onto the HEDGE. Molecular dynamics simulation and quantum mechanics calculations suggest defects with oxygen-containing functional groups, such as C-O and C$=$O, on HEDGE surfaces drive the interaction with the functional groups of the molecules, during physisorption from van der Waals forces. The presence of sulfonic acid side groups and a greater number of aromatic rings in the molecular structure may contribute to a higher stabilization of quinone derivatives on HEDGEs. We propose that high-performance carbon-based electrodes can be obtained without catalysts for organic batteries, by the engineering of carbon-based surfaces with edge-like defects and oxygenated functional groups.

25 ENERGY STORAGE↗

DOE OSTI2024

Dynamic Deformation in Nuclear Graphite and Underlying Mechanisms

Time-dependent deformation in nuclear graphite is influenced by the creation and migration of radiation-induced defects in the reactor environment. This study investigates the role of pre-existing defects such as point defect clusters and Mrozowski cracks in nuclear graphite IG-110. Separate specimens were irradiated with a 2.8 MeV Au 2+ beam with a fluence of 4.38 × 10 14 cm −2 and an 8 MeV C 2+ beam with a fluence of 1.24 × 10 16 cm −2 . Microscopic specimens were either mechanically loaded inside a transmission electron microscope (TEM) or subjected to ex situ indentation-based creep loading. In situ TEM tests showed significant plasticity in regions highly localized around the Mrozowski cracks, resembling slip or ripplocation bands. Slip bands were also seen near regions without pre-existing defects but at very high stresses. Ex situ self-ion irradiation embrittled the specimens and decreased the creep displacement and rate, while heavy ion irradiation resulted in the opposite behavior. We hypothesize that the large-sized gold ions (compared to the carbon atoms) induced interplanar swelling as well as cross-plane channels for increased defect mobility. These findings illustrate the role of pre-existing defects in the dynamic relaxation of stresses during irradiation and the need for more studies into the radiation environment’s impact on the mechanical response of nuclear graphite.

creep deformation↗