Search NASA⌕ Search

SEARCH · Search NASA

Results for “SILICON ALLOY”

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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Temperature-Dependent Sn Incorporation and Defect Formation in Pseudomorphic SiSn Layers on Si (001) via Molecular Beam Epitaxy

SiSn alloys have attracted growing interest for group-IV bandgap engineering, although their epitaxial growth remains challenging due to the extremely low equilibrium solubility of Sn in Si. In this work, fully strained (pseudomorphic) SiSn epitaxial layers were grown on Si (001) substrates by means of molecular beam epitaxy. A systematic investigation reveals a strong inverse correlation between growth temperature and Sn incorporation efficiency. Despite a constant Sn flux, the incorporated Sn composition decreases from 5.5% to 3.2% as the growth temperature increases, indicating a pronounced temperature dependence of Sn incorporation. Reflection high-energy electron diffraction indicates a gradual transition of the growth from two-dimensional to three-dimensional with increasing film thickness. Structural characterization by means of X-ray diffraction, atomic force microscopy, and transmission electron microscopy confirms the pseudomorphic growth and smooth surface morphology and reveals twins and stacking faults near the surface region. These results establish a quantitative reference for SiSn growth kinetics and provide guidance for future studies of SiSn and SiGeSn alloys in silicon-compatible electronic and optoelectronic applications.

SiSn alloys↗
DOE OSTI2022

Effect of electrochemical cycling on microstructures of nanocomposite silicon electrodes using hyperpolarized 129 Xe and 7 Li NMR spectroscopy

The microstructural stability of composite electrodes during electrochemical cycling is critically important as it dictates the performance of Li-ion batteries. The issue becomes even more important for the high capacity alloying anode such as silicon that typically exhibits dramatic lithiation–delithiation-induced volume changes. The solid electrolyte interphase (SEI) layer formed on the active electrode surface has a profound effect on the overall microstructural stability of composite electrodes. An ideal SEI layer allows Li+ ions in and out of the electrode, but is an insulator to electrons, preventing the electrolyte from being further reduced. However, the SEI layers formed during initial lithiation may experience changes or degradation with subsequent cycling, adversely affecting the electrode performance. A combination of hyperpolarized 129 Xe and 7 Li nuclear magnetic resonance spectroscopies was applied to probe the microstructures of nanocomposite silicon electrodes at various stages of the lithiation–delithiation cycle. The results obtained from this study shed light on the degradation mechanism of nanocomposite Si electrodes upon electrochemical cycling and should prove useful in the effort to design more robust electrodes in the future.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Preston-Tonks-Wallace (PTW) Model Parameterization of Al-6061 With Sesame EoS

In this report, we make a recommendation for the PTW model parameters for an aluminum alloy, Al 6061-T6 based on the quasi-static and split-Hopkin pressure bar experimental data, provided by the experimentalists in MST-8, LANL. Al 6061 is an aluminum alloy with magnesium and silicon, and the temper designation T6 means it has gone through heat treatment followed by quenching, cooling, and aging. (Note that T4 is naturally aged and T6, artificially.) We adopted the shear modulus and melt curve models that are necessary to parameterize the PTW model, from Sesame EoS. In the lack of those information on this particular aluminum alloy, we used what is available for pure aluminum.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Tribological behavior of ceramic-alloy bearing contacts in molten salt lubrication for concentrating solar power

Molten salts are considered as candidate heat transfer fluids and thermal energy storage media for next generation concentrating solar power (CSP). A molten salt circulates inside the piping and heat exchanger and also functions as a lubricant for the sleeve bearings of the CSP pump. Furthermore, wear- and corrosion-resistant high-temperature bearing materials are critical for the pump efficiency and durability. This study evaluated the tribological performance of candidate bearing materials in lubrication of a molten chloride salt mixture (20% NaCl + 40% MgCl 2 + 40% KCl) at 750 °C in an inert argon gas (a simulative CSP pump environment). Six ceramic-alloy pairs were tested, zirconia and silicon nitride against Haynes 244, Hastelloy C276, and Tribaloy T900 alloy, and ranked by the friction coefficient and wear loss. Characterization of worn surfaces suggested the wear mechanism as a combination of abrasion, adhesion, and tribocorrosion. Results from this study provide fundamental insight for the development and selection of bearing materials for molten salt powered CSP pumps.

14 SOLAR ENERGY↗
DOE OSTI2022

Role of carbon and hydrogen in limiting n -type doping of monoclinic ( Al x Ga 1 – x ) 2 O 3

In this study, we use hybrid density functional calculations to assess n -type doping in monoclinic ( Al x Ga 1 – x ) 2 O 3 alloys. We focus on silicon, the most promising donor dopant, and study the structural properties, formation energies, and charge-state transition levels of its various configurations. We also explore the impact of carbon and hydrogen, which are common impurities in metal-organic chemical vapor deposition (MOCVD). In Ga 2 O 3 , Si Ga is an effective shallow donor, but in Al 2 O 3 Si Al acts as a DX center with a ( + / – ) transition level in the band gap. Interstitial hydrogen acts as a shallow donor in Ga 2 O 3 but behaves as a compensating acceptor in n -type Al 2 O 3 . Interpolation indicates that Si is an effective donor in ( Al x Ga 1 – x ) 2 O 3 up to 70% Al, but it can be compensated by hydrogen already at 1% Al. We also assess the diffusivity of hydrogen and study complex formation. Si cation – H complexes have relatively low binding energies. Substitutional carbon on a cation site acts as a shallow donor in Ga 2 O 3 , but can be stable in a negative charge state in ( Al x Ga 1 – x ) 2 O 3 when x > 5 % . Substitutional carbon on an oxygen site ( C O ) always acts as an acceptor in n -type ( Al x Ga 1 – x ) 2 O 3 , but will incorporate only under relatively oxygen-poor conditions. C O – H complexes can actually incorporate more easily, explaining observations of carbon-related compensation in Ga 2 O 3 grown by MOCVD. We also investigate C cation – H complexes, finding they have high binding energies and act as compensating acceptors when x > 56 % ; otherwise the hydrogen just passivates the unintentional carbon donors. C-H complex formation explains why MOCVD-grown Ga 2 O 3 can exhibit record-low free-carrier concentrations, in spite of the unavoidable incorporation of carbon. Our study highlights that, while Si is in principle a suitable shallow donor in ( Al x Ga 1 – x ) 2 O 3 alloys up to high Al compositions, control of unintentional impurities is essential to avoid compensation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Enhanced Interfacial Stability of Si Anodes for Li-Ion Batteries via Surface SiO2 Coating

Silicon is a promising alloying anode for lithium-ion batteries owing to its high capacity and low cost. However, its use has been hampered by mechanical failure arising from the large volume change upon cycling and by an insufficiently stable solid-electrolyte interphase (SEI). SEI formation depends on the Si surface, which is often an oxide (SiO x ). In this study we compare three different Si surfaces using Si wafers: 1.3 nm native SiO x , 1.4 nm thermally grown SiO2, and a SiOx-free surface. The oxide-free surface showed the worst electrochemical performance, never exceeding 94% Coulombic efficiency (CE). Furthermore, it also exhibited the thickest SEI and the highest overpotential for lithiation, which correlated with uninhibited electrolyte reduction and the incorporation of P-F species into the SEI. The oxide-coated surfaces performed significantly better, demonstrating a CE above 99% beyond the second cycle, low overpotential for lithiation, and a thinner and more stable SEI. The oxides lower the onset potential for electrolyte reduction, and yield an SEI with fewer P-F species. However, it was found that the CE with the native oxide surface decays from the fifth cycle onwards and correlates with a resurgence of electrolyte reduction. A 1-2 nm thermal SiO 2 coating is optimum for achieving a stable SEI that minimizes side reactions and sustains efficient cycling.

25 ENERGY STORAGE↗
DOE OSTI2025

Computational materials assessment of the D/Li-stripping neutron source as a prototypical facility for fusion materials testing

As the US fusion materials community awaits the selection and design of a fusion prototypical neutron source (FPNS), a risk reduction exercise has been conducted to (i) provide an updated materials performance evaluation using state-of-the-art computational materials modeling, (ii) expand on legacy analysis based on pure Fe to other relevant fusion structural materials types, and (iii) ensure that materials response under FPNS operational conditions is consistent with referential fusion reactor conditions. The current paper describes the efforts undertaken to assemble a comprehensive computational methodology that includes neutronics, primary damage calculations, atomistic simulations of displacement cascades, chemical inventory evolution calculations, and a computational thermodynamic analysis of emerging phases during irradiation. Our work extends existing studies in pure Fe to reduced-activation ferritic/martensitic steels, tungsten, silicon carbide, and vanadium alloys. We focus on the single-beam deuteron/lithium-stripping neutron source behind the IFMIF-DONES concept, which we assess against ITER, two DEMO designs, and an ideal pure 14-MeV flux. Our analysis indicates that, within standard uncertainties inherent to the models employed, the DONES concept adequately captures fusion conditions in the four materials analyzed. Our work is intended as a comprehensive irradiation damage analysis of fusion-representative neutron sources, to be used for further neutron source evaluation and fusion facility operation.

Marian, Jaime [Univ. of California, Los Angeles, C↗
DOE OSTI2024

Effect of Silicon on High Temperature Oxidation of Fe-Cr-Si Alloys in Carbon Dioxide Environments

Supercritical carbon dioxide offers the potential for efficient and sustainable power generation. Identifying materials that can be used to construct the high temperature portions of the cycle is a barrier to developing this technology. Various Fe-Cr alloys have been identified as promising construction materials due to a favorable combination of high temperature strength, commercial availability, and cost. The effect of minor alloying elements, particularly Si, has been shown to significantly impact the oxidation and carburization processes for these alloys after relatively short duration exposures in hot carbon dioxide. The long-term impact is less understood, making it challenging to predict performance of real components that will be in service for many years. The objectives in this project are to better understand the long-term oxidation and carburization behavior of Fe-Cr alloys and the important role of Si; to enhance the existing body of literature on the long-term exposure of alloys to hot carbon dioxide; and enable lifetime predictions for future supercritical carbon dioxide power cycle components.

Menna, Valerie↗
DOE OSTI2021

FeSi binary alloy electronic structure low-Si dataset (1024 atoms)

This dataset contaims the calculated atomic charge density, atomic magnetic moment, and total energy for 1600 configurations of iron-silicon (Fe-Si) binary alloys body-centered cubic (BCC) structures at 3, 6, and 9% Si. These large scale (1024 atom) ab initio calculations were produced with the LSMS code on the OLCF Summit supercomputer. LSMS GitHub repository: https://github.com/mstsuite/lsms

36 MATERIALS SCIENCE↗
DOE OSTI2024

Emerging Technologies for Decarbonizing Silicon Production

Abstract Silicon (Si) is an important material for alloying, solar photovoltaics, and electronics. However, current methods of producing silicon require energy consumption of around 11–13 kWh/kg Si and direct carbon emissions are 4.7–5 tons CO 2 per ton Si which conflicts with global efforts to limit climate change. In this work, we discuss several promising methods for reducing or eliminating carbon emissions from the silicon production process. Such methods include using biocarbon, integrating the current process with carbon capture and utilization/storage (CCU/CCS), metallothermic reduction, hydrogen reduction, and molten salt electrolysis. We present the positive aspects and challenges of each approach. Biocarbon coupled with CCU/CCS is the most industrially mature technology and can be carbon–neutral or -negative but is not carbon-free. Hydrogen directly reducing silicon dioxide is not thermodynamically favorable, but it may be viable to use hydrogen in conjunction with other processes to reduce emissions. Metallothermic and electrochemical methods of production are promising and have the potential to create high-purity silicon with no reduction-related carbon emissions but have only been demonstrated at lab scale. Economic viability will likely be the next determining factor for which technologies are more widely researched and implemented. Graphical Abstract

08 HYDROGEN↗
DOE OSTI2024

Intricate short-range order in GeSn alloys revealed by atomistic simulations with highly accurate and efficient machine-learning potentials

GeSn alloys hold promise for silicon-compatible integrated applications in electronics, photonics, and topological quantum devices. However, understanding their intricate structures using density functional theory (DFT) calculations is hindered by spatiotemporal constraints. To overcome this limitation, we develop highly accurate and efficient machine-learning interatomic potentials based on a neuroevolution potential approach with farthest point sampling on a comprehensive DFT data set. The application of the developed machine-learning potential in large-scale atomistic simulations bridges the spatiotemporal gap between modeling and advanced characterizations, and facilitates the discovery of structural intricacies in GeSn alloys. Through extensive statistical sampling, we identify a type of short-range order (SRO) that is distinguished by both its structural signature and electronic band gap from the SRO structure previously predicted. Modeling based on a large simulation cell reveals the coexistence of nano SRO domains with various degrees of ordering, demonstrating a complex spatial heterogeneity of SRO structure. Finally, our study not only reinforces the significance of fine-level structural information in alloys, but it also constitutes an effective framework for exploring SRO in a broad range of complex alloys based on highly accurate and effective machine-learning potentials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Device for steam cladding oxidation testing at TREAT

To compare the chemical degradation of conventional zirconium alloy (Zry) cladding to advance silicon carbide (SiC) cladding in a post loss of coolant accident (LOCA) environment, new nuclear testing capabilities are necessary. The Transient Reactor Test (TREAT) Facility at Idaho National Laboratory (INL) has matured its transient fuel testing capabilities since its 2017 restart. The most recent experiment architecture is the Transient Water Irradiation System in TREAT (TWIST), which is designed to support qualification of accident tolerant fuels in light water reactors. INL has designed and analyzed a natural circulation steam flow modification for TWIST to produce prototypic conditions of cladding oxidation. The in-situ device will be electrically heated to drive natural circulation. Moreover, the SiC cladding requires heating above 1700 °C to observe failure, thus internal prototypic nuclear heating with radiation effects will be used. Thermal hydraulic analysis with RELAP5-3D (Reactor Excursion and Leak Analysis Program) estimated steam fluxes greater than 50 mg cm −2 s −1 can be achieved. These fluxes are adequate to test Zry cladding according to draft regulatory guides and to test SiC cladding according to past experiments.

Oxidation↗
DOE OSTI2025

All hard X-ray transient grating spectroscopy

Optical-domain transient grating (TG) spectroscopy is the ideal tool to investigate transport phenomena in gases, liquids and solids, but it is limited to typically micron-size grating periods. Extreme-Ultraviolet TG has represented a major leap forward to access the mesoscopic scales. Hard X-ray TGs open access in principle to the nanoscale. Hard X-ray TGs were recently generated using the Talbot effect and probed by optical pulses, but these hinder exploiting the advantages of the nanoscale gratings. Here, we present an all-X-ray TG study, in which few-femtosecond hard X-ray pulses are used both for excitation and probing. Our experiment was performed on an amorphous film of an FeGd alloy and on a thin silicon single crystal. The results show a manifestation of the TG induced by the X-ray pump and probe pulses in the form of Talbot carpets, as well as temporal evolution of the grating in crystalline silicon showing coherent optical phonons. Ultrafast all-X-ray TG spectroscopy has the potential to study fundamental excitations with femtosecond time resolution and nanometer spatial sensitivity.

Ferrari, Eugenio [Deutsches Elektronen-Synchrotron↗
DOE OSTI2022

Control rods for light water reactors

A control rod for a nuclear fuel assembly is described herein that includes a neutron absorbing material having a melting point greater than 1500° C. that does not form a eutectic with a melting point less than 1500° C., and may further include a cladding material having a melting point greater than 1500° C. The cladding material is selected from the group consisting of silicon carbide, zirconium, a zirconium alloy, tungsten, and molybdenum. The absorbing material is selected from the group consisting of Gd2O3, Ir, B4C, Re, and Hf. The metal cladding or the absorbing material may be coated with an anti-oxidation coating of Cr with or without a Nb intermediate layer.

Lahoda, Edward J.↗
DOE OSTI2024

In Situ Prediction of Microstructure and Mechanical Properties in Laser-Remelted Al-Si Alloys: Towards Enhanced Additive Manufacturing

Laser surface remelting of aluminum alloys has emerged as a promising technique to enhance mechanical properties through refined microstructures. This process involves rapid cooling rates ranging from 10 3 to 10 8 °C/s, which increase solid solubility within aluminum alloys, shifting their eutectic composition to a larger value of silicon content. Consequently, the resulting microstructure combines a strengthened aluminum matrix with silicon fibers. This study focuses on the laser scanning of Al-Si aluminum alloy to reduce the size of aluminum matrix spacings and transform fibrous silicon particles from micrometer to nanometer dimensions. Analysis revealed that the eutectic structure contained 17.55% silicon by weight, surpassing the equilibrium eutectic composition of 12.6% silicon. Microstructure dimensions within the molten zones, termed ‘melt pools’, were extensively examined using Scanning Electron Microscopy (SEM) at intervals of approximately 20 μm from the surface. A notable increase in hardness, exceeding 50% compared to the base plate, was observed in the melt pool regions. Thus, it is exemplified that laser surface remelting introduces a novel strengthening mechanism in the alloy. Moreover, this study develops an in situ method for predicting melt pool properties and dimensions. A predictive model is proposed, correlating energy density and spectral signals emitted during laser remelting with mechanical properties and melt pool dimensions. This method significantly reduces characterization time from days to seconds, offering a streamlined approach for future studies in additive manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The Effects of Silicon and Niobium Concentration on the Solidification Behavior and Microstructure of Cast Monel Alloys

Cast Monel alloys are used in applications requiring a combination of good mechanical properties and excellent resistance to corrosion. Despite prevalent industrial use, relatively few studies have been conducted to investigate the relationships between composition, solidification behavior, and microstructure. Given that these alloys are used in the cast and welded conditions, these factors have a significant influence over the material properties. Here, in this work, microstructural characterization, electron probe microanalysis, X-ray diffraction, and differential scanning calorimetry were used to study how changes in Si and Nb concentrations affected the solidification path and microstructure of Monel alloys. It was found that increasing Nb concentration stabilized higher amounts of MC carbides and suppressed graphite formation during solidification. It was also found that the high nominal concentration and segregation of Si to the liquid led to the formation of Ni 31 Si 12 and other silicides via terminal eutectic reactions at the end of solidification. A pseudo-binary solidification diagram was constructed using experimental data and was applied to predict the mass fraction of solidified eutectic as a function of composition. The modeled microstructures were found to be in good agreement with experimentally measured phase fractions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Fast-Charging and Ultrahigh-Capacity Lithium Metal Anode Enabled by Surface Alloying

Li metal anodes are going through a great revival but they still encounter grand challenges. One often neglected issue is that most reported Li metal anodes are only cyclable under relatively low current density (<5 mA cm -2 ) and small areal capacity (<5 mAh cm -2 ), which essentially limits their high-power applications and results in ineffective Li utilization (<1%). Herein, it is reported that surface alloyed Li metal anodes can enable reversible cycling with ultrafast rate and ultralarge areal capacity. Low-cost Si wafers are used and are chemically etched down to 20-30 mu m membranes. Simply laminating a Si membrane onto Li foil results in the formation of LixSi alloy film fused onto Li metal with mechanical robustness and high Li-ion conductivity. Symmetric cell measurements show that the surface alloyed Li anode has excellent cycling stability, even under high current density up to 25 mA cm -2 and unprecedented areal capacity up to 100 mAh cm -2 . Furthermore, the surface alloyed Li anode is paired with amorphous MoS 3 cathode and achieves remarkable full-cell performance.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Upcycling of Mixed Aluminum Alloy Shredder Scrap using Shear Processing

Conservation of critical materials is an increasing area of focus in the Unites States. In 2023, aluminum was added to the US Department of Energy Final Critical Materials List which has spurred public and private research into sustainable management of these resources. Additionally, efficiency in manufacturing and conservation of natural resources are growing concerns with targets to lower global carbon emissions, as primary aluminum alloy production is energy intensive, requiring 14 MWh of electricity plus 0.4 tonnes of CO2 per tonne of Al. Due to these factors, is essential that more sustainable manufacturing methods for aluminum alloys are developed going forward. To this end, much research is ongoing on the topic of more efficient utilization and recovery. However, most of this research still requires primary aluminum in the production process. Here, it will be attempted to bypass the use of primary aluminum and produce useful material recycled from 100% post-consumer scrap. Even considering recent developments in recycling of Al scrap, there is still a large amount of post-consumer scrap that is underutilized due to high impurity content, and that amount will increase significantly as more and more aluminum alloys are utilized in vehicles. This “scrap wave” is expected to cover 80% of the demand for automotive aluminum alloys by 2050 . A challenge to be addressed before the coming scrap wave can be fully utilized is that the tolerance of manufacturing techniques to impurities or off-spec alloy compositions must be increased. Particularly, in 5000-and 6000-series alloys (the most common wrought alloys in durable products), excess iron, copper, and silicon create brittle intermetallics during casting that remain in the extruded microstructure which limit the formability, ductility, and corrosion resistance of the alloy. Concerningly, many of the highest-volume post-consumer aluminum scrap streams such as automotive shredder scrap contain a mix of alloys including both wrought and cast alloys. Their compositions can vary widely depending on geography and the time of year. Because they are mixed, they often contain high content of multiple alloying elements such as Si and Cu in higher concentrations than are found in typical wrought alloys. They may also be contaminated with non-Al alloys from fasteners that get mixed in and often have high content of unwanted elements such as Fe. As a method for utilizing these underused scrap streams that are high in tramp elements, an emerging extrusion technology is being developed at the Pacific Northwest National Laboratory (PNNL) that aims to upcycle 100% post-consumer aluminum scrap directly into extruded components without the addition of primary aluminum . This new technology, called Shear Assisted Processing and Extrusion (ShAPE), is enabling a shift away from today’s recycling paradigm by reaching deeper into lower-value scrap streams, using shredder scrap as the extrusion billet material. Sometimes referred to as Twitch or Tweak, these scrap streams result from shredding and sorting of automobiles, building materials, appliances, and consumer goods. ShAPE combines the linear axis of conventional extrusion with a rotating extrusion die. This rotating die applies large strain to the material during extrusion, which breaks up large impurity-containing intermetallic particles, reducing their deleterious effects. This has been demonstrated for 6063 machining scrap spiked with excess Fe, and Twitch scrap high in Fe, Si and Cu where strength and ductility were retained for both feedstock compositions. Additionally, the extreme plastic deformation during ShAPE enables extrusion of billets with high Si that are too brittle for processing by conventional extrusion. By using 100% post-consumer shedder scrap as feedstock, ShAPE has the potential to slash embodied energy and carbon in extruded components by >80% compared to conventional extrusion of primary aluminum alloys.

Milligan, Brian K.↗