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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS2019

Molecular Dynamics Simulations of Silicon Carbide, Boron Nitride and Silicon for Ceramic Matrix Composite Applications

A comprehensive computational molecular dynamics study is presented for crystalline α-SiC (6H, 4H, and 2H SiC), β-SiC (3C SiC), layered boron nitride, amorphous boron nitride and silicon, the constituent materials for high-temperature SiC/SiC compositions. Large-scale Atomic/Molecular Parallel Simulator software package was used. The Tersoff Potential force field was utilized to evaluate their mechanical characteristics of most of the materials, and the Reax force field was used to model silicon when the Tersoff Potential did not provide accurate results. Their mechanical behaviors were evaluated at a strain rate of 10(exp 7)/s and the results agree with the experimental data in the literature. The results are foundational for linking constituent behavior to composite performance, particularly when test data is unavailable or suspect.

Aluko, Olanrewaju↗
DOE OSTI2024

Electrolyte Design for Silicon-Based Li-Ion Battery Guided by Chemical Reactivity of Solvents with a Model Silicon Anode

Here, the use of a model compound trimethylsilyllithium was demonstrated to study the chemical reactions of electrolyte with as a principal guide to design electrolyte for silicon-based Li-ion battery. Me 3 Si - anion initiates ring-opening polymerization of EC leading to the formation of poly(ethylene ether carbonate), which subsequently defragments into oligomers and dissolves in electrolyte. FEC was found to react differently, generating LiF and vinylene carbonate (VC). Further reaction of VC with Me 3 SiLi generated poly(hydroxymethylene), which is a nonsoluble polymer and the critical SEI component. The insights from this study have guided the new electrolyte design for the Si-based battery.

25 ENERGY STORAGE↗
DOE OSTI2024

Covalent Functionalization of Silicon with Plasma-Grown “Fuzzy” Graphene: Robust Aqueous Photoelectrodes for CO 2 Reduction by Molecular Catalysts

Carbon electrodes are ideal for electrochemistry with molecular catalysts, exhibiting facile charge transfer and good stability. Yet for solar-driven catalysis with semiconductor light absorbers, stable semiconductor/carbon interfaces can be difficult to achieve, and carbon’s high optical extinction means it can only be used in ultrathin layers. Here, we demonstrate a plasma-enhanced chemical vapor deposition process that achieves well-controlled deposition of out-of-plane “fuzzy” graphene (FG) on thermally oxidized Si substrates. The resulting Si|FG interfaces possess a silicon oxycarbide (SiOC) interfacial layer, implying covalent bonding between Si and the FG film that is consistent with the mechanical robustness observed from the films. The FG layer is uniform and tunable in thickness and optical transparency by deposition time. Using p-type Si|FG substrates, noncovalent immobilization of cobalt phthalocyanine (CoPc) molecular catalysts was employed for the photoelectrochemical reduction of CO 2 in aqueous solution. The Si|FG|CoPc photocathodes exhibited good catalytic activity, yielding a current density of ∼1 mA/cm 2 , Faradaic efficiency for CO of ∼70% (balance H 2 ), and stable photocurrent for at least 30 h at −1.5 V vs Ag/AgCl under 1-sun illumination. Furthermore, the results suggest that plasma-deposited FG is a robust carbon electrode for molecular catalysts and suitable for further development of aqueous-stable Si photocathodes for CO 2 reduction.

CO2 reduction↗
DOE OSTI2025

Amorphization and siliconization of silicon carbide as a first wall material

The understanding and prediction of silicon carbide (SiC) material evolution exposed to SOL plasma conditions is of prime interest because SiC represents a promising main chamber wall plasma-facing material for next-step fusion devices (low hydrogenic diffusion, good mechanical and thermal properties under neutron irradiation). Gross and net Si erosion rates from SiC surfaces in contact with a well-diagnosed L-mode plasma in the DIII-D tokamak have been simulated and the surface concentrations of impurities have been tracked as a function of time. Coupled simulation of surface model and impurity transport demonstrates amorphization of crystalline SiC exposed to L-mode plasma due to the accumulation of displacement damages under ion irradiation. This affects the lifetime of SiC plasma facing components. Surface evolution is tightly coupled to impurity transport in the plasma and therefore needs to be integrated with impurity transport simulations to effectively predict Si erosion rates and sub-surface concentrations as a function of time. The simulation workflow couples a semi-analytical surface model to the impurity transport code GITR. The surface model is a homogeneous mixed-material model that tracks physical & chemical sputtering and reflection of impurities. Gross erosion is primarily influenced by the background plasma parameters and redeposition patterns are mainly influenced by the prompt redeposition due to the gyro-orbits of impurity ions. Although crystalline form of SiC is preferable for fusion wall applications because of resistance to neutron irradiation, this work indicates that crystalline SiC will undergo amorphization under D plasma contact with implications of higher sputtering and fuel retention. These results direct us to explore the effects of amorphization on crystalline SiC and further the physics basis of SiC usage as first wall material for fusion environments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Diazonium-Functionalized Silicon Hybrid Photoelectrodes: Film Thickness and Composition Effects on Photoelectrochemical Behavior

Aryl diazonium electrografting is a powerful method for imparting molecular functionality onto various substrates by forming a stable carbon-surface covalent bond. While the high reactivity of the aryl radical intermediate makes this method fast and reliable, it can also lead to the formation of an insulating and disordered multilayer film. These thick films affect electrochemical performance, especially for semiconductor substrates used in photoelectrochemical applications. For this work we studied the effects of film thickness and composition by electrografting in situ-generated aminobenzene diazonium salts onto both n-type and p-type silicon electrodes at fixed potentials. Next, we attached ferrocene to the amine-terminated films and probed their (photo)­electrochemical behavior. Cyclic voltammetry measurements showed decreased electrochemical reversibility with increasing diazonium film thickness; this reversibility was restored when ferrocene was incorporated throughout the film with a layer-by-layer deposition process. Finally, we compared the behavior of dark p-type electrodes to n-type photoelectrodes and observed differences in the electrochemical reversibility that we attribute to the change in potential drop across the two interfaces.

charge transfer↗
NASA NTRS1979

Silicon Ingot Casting - Heat Exchanger Method Multi-wire Slicing - Fixed Abrasive Slicing Technique. Phase 3 Silicon Sheet Growth Development for the Large Area Sheet Task of the Low-cost Solar Array Project

Several 20 cm diameter silicon ingots, up to 6.3 kg. were cast with good crystallinity. The graphite heat zone can be purified by heating it to high temperatures in vacuum. This is important in reducing costs and purification of large parts. Electroplated wires with 45 um synthetic diamonds and 30 um natural diamonds showed good cutting efficiency and lifetime. During slicing of a 10 cm x 10 cm workpiece, jerky motion occurred in the feed and rocking mechanisms. This problem is corrected and modifications were made to reduce the weight of the bladeheat by 50%.

Schmid, F.↗
NASA NTRS1979

Bend strengths of reaction bonded silicon nitride prepared from dry attrition milled silicon powder

Dry attrition milled silicon powder was compacted, sintered in helium, and reaction bonded in nitrogen-4 volume percent hydrogen. Bend strengths of bars with as-nitrided surfaces averaged as high as 210 MPa at room temperature and 220 MPa at 1400 C. Bars prepared from the milled powder were stronger than those prepared from as-received powder at both room temperature and at 1400 C. Room temperature strength decreased with increased milling time and 1400 C strength increased with increased milling time.

Herbell, T. P.↗
NASA NTRS1980

Reaction bonded silicon nitride prepared from wet attrition-milled silicon

Silicon powder wet milled in heptane was dried, compacted into test bar shape, helium-sintered, and then reaction bonded in nitrogen-4 volume percent hydrogen. As-nitrided bend strengths averaged approximately 290 MPa at both room temperature and 1400 C. Fracture initiation appeared to be associated with subsurface flaws in high strength specimens and both subsurface and surface flaws in low strength specimens.

Herball, T. P.↗
NASA NTRS1980

Reaction bonded silicon nitride prepared from wet attrition-milled silicon

Silicon powder wet milled in heptane was dried, compacted into test bar shape, helium-sintered, and then reaction bonded in nitrogen-4 vol% hydrogen. As-nitrided bend strengths averaged approximately 290 MPa at both room temperature and 1400 C. Fracture initiation appeared to be associated with subsurface flaws in high-strength specimens and both subsurface and surface flaws in low-strength specimens.

Herbell, T. P.↗
NASA NTRS1981

Low cost solar array project silicon materials task. Development of a process for high capacity arc heater production of silicon for solar arrays

The experimental verification system for the production of silicon via the arc heater-sodium reduction of SiCl4 was designed, fabricated, installed, and operated. Each of the attendant subsystems was checked out and operated to insure performance requirements. These subsystems included: the arc heaters/reactor, cooling water system, gas system, power system, Control & Instrumentation system, Na injection system, SiCl4 injection system, effluent disposal system and gas burnoff system. Prior to introducing the reactants (Na and SiCl4) to the arc heater/reactor, a series of gas only-power tests was conducted to establish the operating parameters of the three arc heaters of the system. Following the successful completion of the gas only-power tests and the readiness tests of the sodium and SiCl4 injection systems, a shakedown test of the complete experimental verification system was conducted.

Fey, M. G.↗