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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Effect of deuterium irradiation on graphite boronized in the NSTX-U tokamak

Boronization has been used in the National Spherical Torus-Upgrade (NSTX-U) as first wall conditioning technique. The technique decreased the oxygen impurities in the plasma and the O% on the Plasma Facing Components (PFC) as measured with an in-vacuo probe. Samples were extracted from tiles removed from the tokamak for post-mortem and controlled studies. Ex-vessel low energy and fluence D2+ and Ar+ irradiations were characterized in-situ to elucidate surface evolution of a cored graphite sample with an intrinsic concentration of boron from a tokamak environment. In addition, quadrupole mass spectrometer measurements of emitted D-containing species during irradiation, indicate potential retention of D by the boronized graphite interface and correlated back to the surface chemistry evolution. Classical Molecular Dynamics (CMD) simulations were used to investigate the chemistry of the B-C-O-D system. The results suggest that boron coatings retain oxygen by forming oxidized boron states in the presence of deuterium plasmas and corroborate empirical findings. A four times increase in the O% of the boron coatings was observed following in-situ deuterium exposures, in contrast with a reduction of equal magnitude observed after Ar irradiations. These results illustrate the complex chemistry driven by energetic ions at the edge of tokamaks plasmas on the PFCs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Heptagraphene: Tunable dirac cones in a graphitic structure

Here, we predict the existence and dynamical stability of heptagraphene, a new graphitic structure formed of rings of 10 carbon atoms bridged by carbene groups yielding seven-membered rings. Despite the rectangular unit cell, the band structure is topologically equivalent to that of strongly distorted graphene. Density-functional-theory calculations demonstrate that heptagraphene has Dirac cones on symmetry lines that are robust against biaxial strain but which open a gap under shear. At high deformation values bond reconstructions lead to different electronic band arrangements in dynamically stable configurations. Within a tight-binding framework this richness of the electronic behavior is identified as a direct consequence of the symmetry breaking within the cell which, unlike other graphitic structures, leads to band gap opening. A combined approach of chemical and physical modification of graphene unit cell unfurls the opportunity to design carbon-based systems in which one aims to tune an electronic band gap.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Optimizing dicyandiamide pretreatment conditions for enhanced structure and electronic properties of polymeric graphitic carbon nitride

Graphitic carbon nitride, a polymeric semiconductor, possesses a distinctive electronic band structure and exceptional chemical stability, making it a highly promising material for various catalytic applications such as electrocatalysis, photocatalysis, and photo-electrocatalysis. However, its practical applications remain limited due to its low active site density and poor electrical conductivity. In this study, to overcome such limitations, we have conducted a thorough investigation to explore the impact of dicyandiamide (DCDA) precursor pretreatment prior to thermal polymerization to graphitic carbon nitride. The DCDA precursor was subjected to various pretreatment methods including grinding using mortar and pestle, recrystallization through stirring or probe sonication after dissolving in deionized water, and freeze drying, prior to thermal polymerization at 550 °C for 2 hours. The structural and morphological properties of the catalysts prepared were compared and characterized by X-ray diffraction (XRD), attenuated total reflectance–Fourier transform infrared (ATR-IR) spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), and X-ray photoelectron spectroscopy (XPS) analysis while the electronic band gap properties were determined based on density functional theory (DFT) calculations for a set of crystalline systems having C/N ratios similar to those identified experimentally. In comparison to direct thermal polymerization, pretreated samples rendered the same product yield, diverse morphologies with flat or wrinkle structures, and reduced electrochemical resistance, making them suitable for use in various catalytic processes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Interplay of intercalation dynamics and lithium plating in monolithic and architectured graphite anodes during fast charging

Fast charging of high-capacity anodes is challenging due to lithium plating reactions, which lead to poor cycling performance and safety concerns. Thus, accurate predictions of plating onset and an understanding of this electrochemical process are crucial for robust battery design. However, the most commonly used models, based on porous electrode theory (e.g., the pseudo-2D model), are notoriously difficult to calibrate due to their complexity, limiting their predictive power. This work studies the process of lithium plating during fast charging of (small-particle) graphite half-cells by measuring local reaction progression and plating behavior using optical operando techniques. These experiments employ a realistic 1D graphite electrode geometry with commercially-relevant mass loading charged at fast charge rates. It is demonstrated that the local reaction progression and plating onset can not only be predicted accurately with a p2D numerical model, but that these processes follow a simple scaling law. Remarkably, the entire reaction histories of different electrodes charged at different rates (e.g., 160 μm thickness at 0.5C, 111 μm at 1C or 66 μm at 4C) were observed to have self-similar intercalation profiles. It is demonstrated that plating onset is in turn governed by the reaction profile which explains why both processes exhibit the same scaling behavior. Finally, operando measurements of local reaction dynamics are conducted for the first time in electrodes with channeled architectures, quantitatively determining how channels affect reaction uniformity and plating onset. Together, these results reveal underlying simplicity in the complex electrochemical environment of fast charging and lithium plating, improving understanding of this process. These fundamental insights are broadly applicable for design processes, modeling and experimental evaluation of lithium ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2024

Influence of gadolinium doping on structural, optical, and electronic properties of polymeric graphitic carbon nitride

Polymeric graphitic carbon nitride (gCN) materials have received great attention in the fields of photo and electrocatalysis due to their distinct properties in metal-free systems with high physicochemical stability. Nevertheless, the activity of undoped gCN is limited due to its relatively low specific surface area, low conductivity, and poor dispersibility. Doping Gd atoms in a gCN matrix is an efficient strategy to fine-tune its catalytic activity and its electronic structure. Herein, the influence of various wt% of gadolinium (Gd) doped in melon-type carbon nitride was systematically investigated. Gadolinium-doped graphitic carbon nitride (GdgCN) was synthesized by adding gadolinium nitrate to dicyandiamide during polymerization. The X-ray diffraction (XRD) and transmission electron microscopy (TEM) results revealed that the crystallinity and the morphological properties are influenced by the % of Gd doping. Furthermore, X-ray photoelectron spectroscopy (XPS) studies revealed that the gadolinium ions bonded with nitrogen atoms. Complementary density functional theory (DFT) calculations illustrate possible bonding configurations of Gd ions both in bulk material and on ultrathin melon layers and provide evidence for the corresponding bandgap modifications induced by gadolinium doping.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Comparison of water nanodroplet properties on different graphite-based substrates

The molecular structure and dynamics of water differ considerably at various interfaces. We compare the interfacial water structure–property relationship on three different carbon substrates, namely, amorphous carbon, compressed expanded natural graphite, and pure graphite by utilizing atomistic molecular dynamics simulations. The effect of different substrates on the structural and dynamical properties of water can readily be observed. Here, the density distributions parallel and normal to the substrates show oblate droplet structures. The normal to the substrate water distribution shows a strong hydration layer at the interface that does not vary with substrates. However, the disparity in the structure and dynamics on three different substrates shows that the surface morphologies of the substrates are critical for determining nanoscale water properties. Furthermore, it is observed that the formation of an interfacial water layer or the hydration layer is a direct consequence of both water “confinement” at the nanoscale and “attraction” between water molecules and the carbon substrates.

42 ENGINEERING↗
DOE OSTI2022

Computational investigation of incident ion angles and material erosion at rough graphite and silicon carbide divertor surfaces

We present a computational investigation of the dependence of material erosion on the incident ion angle at rough graphite and silicon carbide divertor surfaces. Ion angle distributions (IADs) for D plasmas at NSTX-U and DIII-D divertors were calculated by an equation-of-motion model that traces the ion trajectories in the sheath. Then, the effective sputtering yields and ion shadowed area fractions were calculated by a Monte Carlo micro-patterning and roughness code that applied the calculated IADs to surface topographic data that were obtained from optical confocal microscopy of rough graphite and SiC divertor surfaces from NSTX-U and DIII-D experiments. The calculations found that the effective sputtering yields, the sputtering pattern, and the shadowed area are determined by the detailed surface topology rather than the root mean square roughness R RMS , which represents deviations from a flat surface. The suppression of the effective sputtering yields for rough surfaces compared to the yield for a smooth surface was accounted for by the change of the mean local incident ion angle (LIIA) (θ'). The mean surface inclination angle distribution (SIAD) (δ) was found to be a useful parameter to estimate the LIIA from the calculated IADs. We report global empirical formulas for the mean LIIA and fraction of the area shadowed from the main ions for D plasmas for rough surfaces with B-field incident angles α = 85°–89° as a function of the mean SIAD (δ). We propose the use of the mean LIIA (θ') to estimate the sputtering yield for rough surfaces from the angular dependence of the sputtering yield.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Underpotential lithium plating on graphite anodes caused by temperature heterogeneity

Rechargeability and operational safety of commercial lithium (Li)-ion batteries demand further improvement. Plating of metallic Li on graphite anodes is a critical reason for Li-ion battery capacity decay and short circuit. It is generally believed that Li plating is caused by the slow kinetics of graphite intercalation, but in this paper, we demonstrate that thermodynamics also serves a crucial role. We show that a nonuniform temperature distribution within the battery can make local plating of Li above 0 V vs. Li 0 /Li + (room temperature) thermodynamically favorable. This phenomenon is caused by temperature-dependent shifts of the equilibrium potential of Li 0 /Li + . Supported by simulation results, we confirm the likelihood of this failure mechanism during commercial Li-ion battery operation, including both slow and fast charging conditions. This work furthers the understanding of nonuniform Li plating and will inspire future studies to prolong the cycling lifetime of Li-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2016

A graphite oxide (GO)-based remote readable tamper evident seal

Here, this paper presents a prototype of a remotely readable graphite oxide (GO) paper-based tamper evident seal. The proposed device combines the tunable electrical properties offered by reduced graphite oxide (RGO) with a compressive sampling scheme. The benefit of using RGO as a tamper evident seal material is the sensitivity of its electrical properties to the common mechanisms adopted to defeat tamper-evident seals. RGO’s electrical properties vary upon local stress or cracks induced by mechanical action (e.g., produced by shimming or lifting attacks). Further, modification of the seal’s electrical properties can result from the incidence of other defeat mechanisms, such as temperature changes, solvent treatment and steam application. The electrical tunability of RGO enables the engraving of a circuit on the area of the tamper evident seal intended to be exposed to malicious attacks. The operation of the tamper evident seal, as well as its remote communication functionality, is supervised by a microcontroller unit (MCU). The MCU uses the RGO-engraved circuitry to physically implement a compressive sampling acquisition procedure. The compressive sampling scheme provides the seal with self-authentication and self-state-of-health awareness capabilities. Finally, the prototype shows potential for use in low-power, embedded, remote-operation nonproliferation security related applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Recovery of release cloud from laser shock-loaded graphite and hydrocarbon targets: in search of diamonds

Abstract This work presents first insights into the dynamics of free-surface release clouds from dynamically compressed polystyrene and pyrolytic graphite at pressures up to 200 GPa, where they transform into diamond or lonsdaleite, respectively. These ejecta clouds are released into either vacuum or various types of catcher systems, and are monitored with high-speed recordings (frame rates up to 10 MHz). Molecular dynamics simulations are used to give insights to the rate of diamond preservation throughout the free expansion and the catcher impact process, highlighting the challenges of diamond retrieval. Raman spectroscopy data show graphitic signatures on a catcher plate confirming that the shock-compressed PS is transformed. First electron microscopy analyses of solid catcher plates yield an outstanding number of different spherical-like objects in the size range between ten(s) up to hundreds of nanometres, which are one type of two potential diamond candidates identified. The origin of some objects can unambiguously be assigned, while the history of others remains speculative.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Plasma–surface interaction in the stellarator W7-X: conclusions drawn from operation with graphite plasma-facing components

W7-X completed its plasma operation in hydrogen with island divertor and inertially cooled test divertor unit (TDU) made of graphite. A substantial set of plasma-facing components (PFCs), including in particular marker target elements, were extracted from the W7-X vessel and analysed post-mortem. The analysis provided key information about underlying plasma–surface interactions (PSI) processes, namely erosion, transport, and deposition as well as fuel retention in the graphite components. The net carbon (C) erosion and deposition distribution on the horizontal target (HT) and vertical target (VT) plates were quantified and related to the plasma time in standard divertor configuration with edge transform ι = 5/5, the dominant magnetic configuration of the two operational phases (OP) with TDU. The operation resulted in integrated high net C erosion rate of 2.8 mg s -1 in OP1.2B over 4809 plasma seconds. Boronisations reduced the net erosion on the HT by about a factor 5.4 with respect to OP1.2A owing to the suppression of oxygen (O). In the case of the VT, high peak net C erosion of 11μm at the strike line was measured during OP1.2B which converts to 2.5 nm s -1 or 1.4 mg s -1 when related to the exposed area of the target plate and the operational time in standard divertor configuration. PSI modelling with ERO2.0 and WallDYN-3D is applied in an interpretative manner and reproduces the net C erosion and deposition pattern at the target plates determined by different post-mortem analysis techniques. This includes also the 13 C tracer deposition from the last experiment of OP1.2B with local 13 CH 4 injection through a magnetic island in one half module. The experimental findings are used to predict the C erosion, transport, and deposition in the next campaigns aiming in long-pulse operation up to 1800 s and utilising the actively cooled carbon-fibre composite (CFC) divertor currently being installed. The CFC divertor has the same geometrical design as the TDU and extrapolation depends mainly on the applied plasma boundary. Extrapolation from campaign averaged information obtained in OP1.2B reveals a net erosion of 7.6 g per 1800 s for a typical W7-X attached divertor plasma in hydrogen.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Modelling the brittle failure of graphite induced by the controlled impact of runaway electrons in DIII-D

The thermo-mechanical response of an ATJ graphite sample to controlled runaway electron (RE) dissipation, realized in DIII-D, is modelled with a novel work-flow that features the RE orbit code KORC, the Monte Carlo particle transport code Geant4 and the finite element multiphysics software COMSOL. KORC provides the RE striking positions and momenta, Geant4 calculates the volumetric energy deposition and COMSOL simulates the thermoelastic response. Brittle failure is predicted according to the maximum normal stress criterion, which is suitable for ATJ graphite owing to its linear elastic behavior up to fracture and its isotropic mechanical properties. Measurements of the conducted energy, damage topology, explosion timing and blown-off material volume, impose a number of empirical constraints that suffice to distinguish between different RE impact scenarios and to identify RE parameters which provide the best match to the observations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Interfacial electron-phonon coupling and quantum confinement in ultrathin Yb films on graphite

Interfacial electron-phonon coupling in ultrathin films has attracted much interest recently. Here, by combining angle-resolved photoemission spectroscopy and scanning tunneling microscopy, we report quantized electronic states and strong interfacial electron-phonon coupling in ultrathin Yb films on graphite. We observed clear kinks in the energy-momentum dispersion of quantum well states, and the kink positions agree well with the energies of optical phonons of graphite. The extracted coupling strength λ is largest for the thinnest film with a preferred (“magic”) thickness of four monolayers and exhibits a strong band dependence, which can be qualitatively accounted for by a simple model. The interfacial electron-phonon coupling also gives rise to characteristic steplike structures in the $dI/dV$ spectra, implying dominant coupling with the phonons with zero in-plane momentum. A Lifshitz transition occurs at higher coverage, where quantum well states derived mainly from 5d electrons dominate near the Fermi level and possess large effective mass (up to ~ 19 m e ). Here our results highlight the potentially important role of interfacial electron-phonon interaction for ultrathin films and provide spectroscopic insight to understand this cross-interface fermion-boson interaction.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Ab Initio Simulation of Amorphous Graphite

An amorphous graphite material has been predicted from molecular dynamics simulation using ab initio methods. Carbon materials reveal a strong proclivity to convert into a sp 2 network and then layer at temperatures near 3000 K within a density range of ca. 2.2–2.8 g/cm 3 . Each layer of amorphous graphite is a monolayer of amorphous graphene including pentagons and heptagons in addition to hexagons, and the planes are separated by about 3.1 Å. The layering transition has been studied using various structural and dynamical analyses. The transition is unique as one of partial ordering (long range order of planes and galleries, but topological disorder in the planes). The planes are quite flat, even though monolayer amorphous graphene puckers near pentagonal sites. Interplane cohesion is due partly to non-Van der Waals interactions. The structural disorder has been studied closely, especially the consequences of disorder to electronic transport. Finally, it is expected that the transition elucidated here may be salient to other layered materials.

42 ENGINEERING↗
DOE OSTI2022

Ultrahigh strength, modulus, and conductivity of graphitic fibers by macromolecular coalescence

Theoretical considerations suggest that the strength of carbon nanotube (CNT) fibers be exceptional; however, their mechanical performance values are much lower than the theoretical values. To achieve macroscopic fibers with ultrahigh performance, we developed a method to form multidimensional nanostructures by coalescence of individual nanotubes. The highly aligned wet-spun fibers of single- or double-walled nanotube bundles were graphitized to induce nanotube collapse and multi-inner walled structures. These advanced nanostructures formed a network of interconnected, close-packed graphitic domains. Their near-perfect alignment and high longitudinal crystallinity that increased the shear strength between CNTs while retaining notable flexibility. The resulting fibers have an exceptional combination of high tensile strength (6.57 GPa), modulus (629 GPa), thermal conductivity (482 W/m·K), and electrical conductivity (2.2 MS/m), thereby overcoming the limits associated with conventional synthetic fibers.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Exploring the Storage Mechanism of Alkali Ions in Non-Graphitic Hard Carbon Anodes

This study aims to develop high-capacity hard carbon anode materials for alkali-ion batteries by controlling the microstructures of non-graphitic hard carbon through an annealing protocol and investigating the effects on the alkali-ion storage mechanisms using physical, chemical, and electrochemical analytical techniques. The hard carbon materials were synthesized at temperatures ranging from 900 °C to 1600 °C. Those synthesized at 1100 °C with high surface area and abundant defects exhibited the highest reversible capacity in Li- and K-ion systems, with the storage dominated by surface-adsorption mechanisms. In contrast, the hard carbon compounds prepared at 1400 °C with numerous curve-featured pores delivered the highest reversible capacity in the Na-ion system, indicating that these pores are the preferred Na-ion storage sites, particularly in low-voltage plateau regions. This study provides a comprehensive understanding of the relationship between microstructures and alkali-ion storage mechanisms in non-graphitic hard carbon and highlights the importance of tailoring the microstructures of hard carbon to achieve high specific capacity for the desired alkali-ion species.

25 ENERGY STORAGE↗
DOE OSTI2024

Modeling Reversible Volume Change in Automotive Battery Cells with Porous Silicon Oxide-Graphite Composite Anodes

Automotive battery manufacturers are working to improve the individual cell and overall pack design by increasing durability, performance, and range, while reducing cost, and active material volume change is a key aspect that needs to be considered during this design process. Recently, silicon oxide-graphite composite anodes are being explored to increase total anode capacity while maintaining a tolerable amount of cell level reversible volume expansion due to the relatively lower reversible volume change of the silicon oxide compared to pure battery grade or metallurgical grade silicon. To predict the blended anode response and contribution to the overall cell volume change, we integrated the mechanical behavior of the individual active materials with the multi-species, multi-reaction model to predict the state-of-lithiation of the active materials in the cell at a given potential. The resulting simulations illustrate the tradeoff in volume change between the silicon oxide and the graphite during cell operation. This type of modeling approach will allow designers to virtually consider the impact of cell level and pack level design changes on overall system mechanical performance for automotive and grid storage applications, namely that relatively small addition of silicon containing materials can drive a significant increase in the volume change at the cell level, as demonstrated by the 5 wt% addition of silicon oxide accounting for half of the overall volume change in the cell.

Garrick, Taylor R. (ORCID:0000000322518129)↗