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At least 541 records · Page 30

Ultra-wide bandgap β-Ga 2 O 3 films: Optical, phonon, and temperature response properties

Optical and phonon interactions of Ga 2 O 3 thin films with nanocrystalline morphology were studied at extreme temperatures. The films were grown using a sputtering technique and analyzed via temperature response transmission, Raman scattering, and high-resolution deep-UV photoluminescence (PL). Raman modes indicated that the structure corresponds to the β-phase. The optical-gap at the range of 77–620 K exhibited a redshift of ~200 meV, with a temperature coefficient of ~0.4 meV/K. The optical-gap at room-temperature is 4.85 eV. The electron–phonon interaction model at that temperature range pointed to a low energy phonon, ~31 meV, that is involved in the thermal properties of the optical-gap. Detailed Urbach energy analysis indicated that defects are the dominant mechanism controlling the band-edge characteristics even at an elevated temperature regime where phonon dominance is usually expected. Defects are attributed to the disordered forms of graphite that were detected via Raman scattering and to the granular morphology of the film. A deep-UV laser with an above bandgap exaction line of 5.1 eV was employed to map the PL of the films. The highly resolved spectra, even at room-temperature, show a strong emission of ~3.56 eV attributed to self-trapped holes (STHs). The STH is discussed and modeled in terms of the self-trapped exciton. Moreover, a very distinct but low-intensity emission was found at 4.85 eV that agrees with the value of the optical-gap and is attributed to bandgap recombination. The intensity ratio between the STH and that of the bandgap was found to be 6:1.

36 MATERIALS SCIENCE↗

Life-cycle greenhouse gas emissions reduction potential for corn ethanol refining in the USA

This study evaluates how low-carbon production technologies applicable to ethanol plants may reduce the life-cycle greenhouse gas emission (GHG) intensities of corn ethanol production in the USA. Results indicate that options focusing on incremental energy efficiency (e.g., combined heat and power) and yield improvements have a limited impact on GHG reductions. To achieve deep decarbonization (>50% GHG reduction compared to current corn ethanol production), a fuel switch from natural gas (NG) to alternative low-carbon fuels is needed. Replacing 50% of NG demand at ethanol plants with syngas from biomass through gasification or renewable natural gas from animal waste could achieve significant GHG reductions (11.7–23.5 g CO 2 e/MJ ethanol). Adding multiple technologies, including carbon capture and storage, to existing ethanol plants may further reduce GHG emissions to –18.4 g CO 2 e MJ –1 ethanol (including land-use change emissions), which is 120% lower than the carbon intensity of pure gasoline. These results could inform how the ethanol industry could move toward net-zero ethanol production.

09 BIOMASS FUELS↗

Memristive Behavior Enabled by Amorphous–Crystalline 2D Oxide Heterostructure

The emergence of memristive behavior in amorphous–crystalline 2D oxide heterostructures, which are synthesized by atomic layer deposition (ALD) of a few-nanometer amorphous Al 2 O 3 layers onto atomically thin single-crystalline ZnO nanosheets, is demonstrated. The conduction mechanism is identified based on classic oxygen vacancy conductive channels. ZnO nanosheets provide a 2D host for oxygen vacancies, while the amorphous Al 2 O 3 facilitates the generation and stabilization of the oxygen vacancies. The conduction mechanism in the high-resistance state follows Poole–Frenkel emission, and in the the low-resistance state is fitted by the Mott–Gurney law. From the slope of the fitting curve, the mobility in the low-resistance state is estimated to be ≈2400 cm 2 V -1 s -1 , which is the highest value reported in semiconductor oxides. When annealed at high temperature to eliminate oxygen vacancies, Al is doped into the ZnO nanosheet, and the memristive behavior disappears, further confirming the oxygen vacancies as being responsible for the memristive behavior. The 2D heterointerface offers opportunities for new design of high-performance memristor devices.

2D heterostructures↗

Plasma assisted NH 3 /H 2 /air ignition in nanosecond discharges with non-equilibrium energy transfer

Ammonia (NH 3 ), with its high energy density and easiness to store and transport as a hydrogen carrier, has become a promising alternative green fuel. However, its adoption in power generation is hindered by challenges such as low burning velocity, slow low-temperature oxidation, high NO x emissions, and ignition difficulty. Here, this work computationally investigates the effects of non-equilibrium energy transfer by nanosecond discharges on NH 3 ignition and flame propagation in an NH 3 /H 2 /air flow at 700 K and 1 atm. The simulation results demonstrate that NH 3 /air mixtures require a large ignition energy due to their large critical ignition radius. It is shown that adding 30 % hydrogen significantly reduces the critical ignition radius and minimum ignition energy. Two-dimensional modeling further shows a non-monotonic dependence of ignition kernel volume on the applied voltage and reduced electric field. The optimum ignition enhancement occurs at 200 Td where the generation of electronically excited species and radicals including N 2 (B), O( 1 D) and OH becomes most efficient. Higher voltages divert electron energy toward ionization, which makes it less effective for NH 3 ignition. The study also identifies an optimal electrode gap size for a given pulse energy. Smaller gap sizes increase deposited energy density, raising temperature and radical concentrations. However, excessive reduction of the gap distance reduces flame propagation speed due to the flame stretch effect in rich mixtures with the effective Lewis number greater than unity. A nonlinear relationship between pulse repetition frequency and ignition kernel volume is observed in a nanosecond pulsed high frequency discharge (NPHFD). An optimal frequency range of 200 kHz to 2 MHz is found when two pulses are used. In addition, an optimal number of pulses exists for each pulse repetition frequency, with higher frequencies requiring more pulses to maximize the overlap region. These findings provide critical insights on developing controlled plasma discharge techniques for efficient NH 3 ignition in reactive flows within internal combustion engines and gas turbines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Electrodialysis: An effective methodology to purify the leachate of spent Li-ion batteries

The electrification of transportation and the transition of society towards low or net-zero carbon emissions has led to a skyrocketing global demand for Li-ion batteries. After a service life of three to ten years, Li-ion batteries have less than 80 % of their initial capacities and draw near to the end of their lives for practical utilization. Due to potential supply chain shortages and the value embodied in Li-ion batteries, it is imperative to recycle them, to recover the materials, and to improve the circularity and the sustinability of the industry. How to cost-effectively purify spent batteries while reducing time, energy, and waste emissions is a challenge faced by Li-ion battery recyclers. The first electrochemical membrane reactor reported in our group hasa high selectivity towards lower Cu 2+ , Al 3+ and Fe 3+ ions (<5 ppm) and retains >95% of the Ni 2+ , Co 2+ and Mn 2+ ions in the leachate. An advanced electrochemical membrane reactor was developed in this study. Further, not only does the new reactor have the same selectivity as the original reactor, but other advantages including a faster leachate processing rate (up to 10X faster). The advanced reactor can also directly generate acid at the anode side; eliminating the reactor restoration step. The prominent advantages that this electrodialysis technology has over chemical-precipitation methods include: (1) ion recovery efficiencies do not diminish after removing the impurities, Ni 2+ , Co 2+ and Mn 2+ , even at a higher initial Ni 2+ ion concentrations; in comparison, chemical precipitation has Ni 2+ , Co 2+ and Mn 2+ ion recovery efficiencies reduced significantly when the initial Ni 2+ , Co 2+ and Mn 2+ ion concentrations increase. (2) electrodialysis does not change the concentrations of Ni 2+ , Co 2+ and Mn 2+ ions significantly, but chemical precipitation could reduce Ni 2+ and Co 2+ ions to less than half of their initial values. Through electro-dialyzing the leachate, the H 2 evolution reaction mechanism was found to switch from the Volmer-acid Heyrovsky mechanism to the Volmer-alkaline Heyrovsky mechanism at a pH of around 3.7.

25 ENERGY STORAGE↗

Molecular Iodine Interactions with Fe, Ni, Cr, and Stainless Steel Alloys

The adsorption behavior of molecular iodine is important for understanding the spread of radioiodine in a nuclear accident. Prior experiments indicate that, in addition to the interaction with Fe, molecular iodine [i.e., I 2(g) ] also interacts with the next most abundant components of austenitic stainless steel (i.e., Ni, and Cr) at room temperature. Here, we investigate iodine adsorption on Fe, Ni, and Cr while focusing on understanding the variables affecting adsorption as well as the iodine compounds that are formed during adsorption. Scanning electron microscopy and energy-dispersive X-ray spectroscopy were used to characterize the surfaces of exposed metal particles and aid in the understanding of the morphology and chemistry of iodine interactions with the substrates. Inductively coupled plasma optical emission spectroscopy was used to detect low levels of metal iodides and X-ray photoelectron spectroscopy was used to confirm the formation of the metal iodides. The role of environmental factors (e.g., humidity and oxygen content) for iodine adsorption on metal substrates is addressed. The individual metals demonstrated formation of metal iodides for Fe and Ni particles from interaction with I 2(g) . The formation of metal iodides may indicate the affinity of iodine for the respective metal. In this study, the iodine affinities ranked Fe > Ni > Cr as determined by the quantity of chemisorbed iodine. This trend is also supported by the distributions and proportions of metals in the corrosion product of the stainless steels. The exposures without oxygen and humidity indicate the potential of a multistep iodine adsorption process where iodine first attacks the oxide layer and then chemisorbs to the exposed metal.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Mechanistic Insights into C–H Borylation of Arenes with Organoiridium Catalysts Embedded in a Microporous Metal–Organic Framework

Organometallic iridium catalysts can be used in conjunction with bispinacolatodiboron (B 2 Pin 2 ) to effect the borylation of a variety of substrates such as arenes, alkanes, heteroarenes, and oxygenates. Recently, efforts have also focused on integrating these catalysts into porous supports, such as metal–organic frameworks (MOFs). While the mechanism of homogeneous borylation systems has been thoroughly investigated experimentally and computationally, analogous studies in MOF-supported iridium catalysts have not been conducted. In this paper, we report the mechanistic investigation of a phenanthroline-iridium catalyst immobilized in the organic linker of Universitetet i Oslo (UiO)-67 (Zr 6 O 4 (OH) 4 (BPDC) 4 (PhenDC) 2 , BPDC = biphenyl-4,4'-dicarboxylate, PhenDC = 1,10-phenanthroline-4,4'-dicarboxylate). By using benzene as a model substrate, variable time normalization analysis (VTNA) of the kinetic data suggested a rate law consistent with zero-order in B 2 Pin 2 , and first-order in arene. A primary kinetic isotope effect (KIE) in the time course of benzene-d 6 borylation also provided complementary information about the role of the arene in the rate-determining step of the reaction. Characterization by techniques such as X-ray absorption spectroscopy (XAS) confirmed the presence of Ir(III), while pair distribution function (PDF) analysis suggested structures containing an Ir–Cl bond, further substantiated by X-ray photoelectron spectroscopy (XPS). Analysis of postcatalysis materials by inductively coupled plasma–optical emission spectroscopy (ICP-OES) revealed low boron accumulation, which may indicate an absence of boron in the resting state of the catalyst. Finally, in comparing borylation of benzene and toluene, a slight selectivity for benzene is observed, which is similar to the analogous homogeneous reaction, indicating the influence of substrate sterics on reactivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Short-Wave Infrared Upconverting Nanoparticles

Optical technologies enable real-time, noninvasive analysis of complex systems but are limited to discrete regions of the optical spectrum. While wavelengths in the short-wave infrared (SWIR) window (typically, 1700-3000 nm) should enable deep subsurface penetration and reduced photodamage, there are few luminescent probes that can be excited in this region. Here, we report the discovery of lanthanide-based upconverting nanoparticles (UCNPs) that efficiently convert 1740 or 1950 nm excitation to wavelengths compatible with conventional silicon detectors. Screening of Ln3+ ion combinations by differential rate equation modeling identifies Ho3+/Tm3+ or Tm3+ dopants with strong visible or NIR-I emission following SWIR excitation. Experimental upconverted photoluminescence excitation (U-PLE) spectra find that 10% Tm3+-doped NaYF4 core/shell UCNPs have the strongest 800 nm emission from SWIR wavelengths, while UCNPs with an added 2% or 10% Ho3+ show the strongest red emission when excited at 1740 or 1950 nm. Mechanistic modeling shows that addition of a low percentage of Ho3+ to Tm3+-doped UCNPs shifts their emission from 800 to 652 nm by acting as a hub of efficient SWIR energy acceptance and redistribution up to visible emission manifolds. Parallel experimental and computational analysis shows rate equation models are able to predict compositions for specific wavelengths of both excitation and emission. These SWIR-responsive probes open a new IR bioimaging window, and are responsive at wavelengths important for vision technologies.

Qi, Xiao↗

Quantized electronic transitions in electrodeposited copper indium selenide nanocrystalline homojunctions

Pairing semiconductors with electrochemical processing offers an untapped opportunity to create novel nanostructures for practical devices. Here we report the results of one such pairing: the in-situ formation of highly-doped, interface-matched, sharp nanocrystalline homojunctions (NHJs) with single step electrodeposition of two copper-indium-selenide (CISe) compounds on flexible foil. It produces a homogenous film, comprising inherently ordered, 3-dimensional interconnected network of pn -CISe NHJs. These CISe NHJs exhibit surprising non-linear emissions, quantized transitions, large carrier mobility, low trap-state-density, long carrier lifetime and possible up-conversion. They facilitate efficient separation of minority carriers, reduce recombination and essentially function like quantum materials. This approach mitigates the material issues and complex fabrication of incumbent nanoscale heterojunctions; it also overcomes the flexibility and scale-up challenges of conventional planar pn junctions. The self-stabilized CISe NHJ film can be roll-to-roll processed in ambient atmosphere, thus providing a promising platform for a range of optoelectronic technologies. This concept exemplified by CISe compounds can be adapted to create nano-scale pn junctions with other inorganic semiconductors.

36 MATERIALS SCIENCE↗

Reactive CO 2 capture and mineralization of magnesium hydroxide to produce hydromagnesite with inherent solvent regeneration

Valorization of multiple low value streams including CO 2 emissions and magnesium-hydroxide bearing mine tailings to produce magnesium carbonate through reactive CO 2 capture and mineralization provides a less explored opportunity to manage several gigatons of CO 2 emissions. To resolve the feasibility of converting magnesium hydroxide to magnesium carbonate through reactive CO 2 capture and mineralization, CO 2 capture solvents such as sodium glycinate are harnessed to capture CO 2 and react directly with Mg(OH) 2 to produce hydromagnesite (Mg 5 [(CO 3 )4(OH) 2 ]·4H 2 O). This approach eliminates the energy-intensive step of producing high purity CO 2 associated with regenerating the solvent, and redissolving CO 2 to produce magnesium carbonate. Interestingly, while temperatures below 50 °C facilitate CO 2 capture, the mineralization kinetics are slow. However, at higher temperatures, accelerated carbon mineralization is favored by the faster kinetics of Mg(OH) 2 dissolution and precipitation of magnesium carbonate. Reacting Mg(OH) 2 at 90 °C with 15 wt% solids in the presence of 2.5 M sodium glycinate after 3 hours under well-stirred conditions results in an extent of carbon mineralization of 75.5%. The theoretical maximum extent of carbon mineralization when hydromagnesite is formed is 80%. Pre-loading CO 2 on the solvent is also an effective approach to ensure that sufficient CO2 is available for reactive CO 2 capture and mineralization, particularly when dilute CO 2 and N 2 mixtures are used. Higher extents of carbon mineralization are associated with an increase in the particle size and a reduction in the cumulative pore volume. These insights unlock the feasibility of harnessing reactive CO 2 capture and mineralization as a pathway to convert magnesium-hydroxide bearing resources into industrially relevant magnesium carbonate products.

Reactive CO2↗

Comparison of time-resolved photoluminescence and deep-level transient spectroscopy defect evaluations in an InAs nBn detector subjected to in situ and ex situ 63 MeV proton irradiation

Deep-level transient spectroscopy and temperature-dependent time-resolved photoluminescence experiments are performed on identical InAs nBn photodetector structures as a function of in situ and ex situ 63 MeV proton irradiation to assess their generation and recombination dynamics. Pre-irradiation, the n-type InAs absorbing region, exhibits a steadily increasing minority carrier lifetime with increasing temperature, providing evidence that excited minority carriers may be recombining via shallow defect levels. From deep-level transient spectroscopy, two features are found between 10 and 275 K: a low temperature broad “shoulder,” which suggests emission from multiple shallow electron defect levels with energies <29 meV and a high temperature minimum occurring at ∼230 K with an activation energy of 539 meV, which suggests a defect in the barrier layer in the device. Two similar nBn detectors are then subjected to 63 MeV proton irradiation in step doses and measured between steps. One experiment is performed in situ with an nBn held at ∼10 K during dosing, and the other experiment is performed ex situ with a similar nBn held at room temperature for dosing. The ex situ dosing results in an evaluation of the defect introduction rate that is three to four times lower than in situ due to partial annealing of the proton-induced displacement damage at room temperature. The results of these two experiments are then compared with the dose-dependent recombination rate analysis, resulting in an estimated recombination defect cross section of 1.6 × 10 −13 cm 2 for the shallow shoulder defect.

Carrasco, Rigo A. [Air Force Research Laboratory (↗

Electric field determination in transient plasmas: in situ & non-invasive methods

Abstract One of the primary basic plasma parameters within transient nonequilibrium plasmas is the reduced electric field strength, roughly understood as the ratio of the electrical energy given to the charged species between two collisions. While physical probes have historically been used for electric field measurements, recent advances in high intensity lasers and sensitive detection methods have allowed for non-invasive optical electric field determination in nearly any discharge configuration with time-resolution up to the sub-nanosecond range and sub-millimeter spatial resolution. This topical review serves to highlight several non-invasive methods for in situ electric field strength determination in transient plasmas ranging from high vacuum environments to atmospheric pressure and above. We will discuss the advantages and proper implementation of (i) laser induced fluorescence dip spectroscopy for measurements in low pressure RF discharges, (ii) optical emission spectroscopy based methods for nitrogen, helium or hydrogen containing discharges, (iii) electric field induced coherent Raman scattering, and (iv) electric field induced second harmonic generation. The physical mechanism for each method will be described as well as basic implementation and highlighting recent results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Ducted Fuel Injection and Cooled Spray Technologies for Particulate Control in Heavy-Duty Diesel Engines

Heavy-Duty diesel engine manufacturers are continuously in pursuit of simple and low-cost technologies that can reduce emissions. Ducted fuel injection (DFI) and Cooled Spray (CS) technologies are two technologies that continue to show promise for significant particulate emissions reductions. These technologies represent a breakthrough in diesel engine combustion from the potential of nearly sootless diesel combustion. This can provide a significant decrease in harmful PM emissions and may enable further system optimization for reduced NOx emissions and increased efficiency. Combustion vessel experiments and engine demonstrations at Sandia, together with the large bore engine tests performed by Wabtec show that this technology may be applicable to heavy duty diesel engines across a wide range of engine sizes and speeds representing the majority of off-road diesel engines. However, very little is known about the ideal geometry, scaling properties or effectiveness of these technologies over the engine operating map. This project will address those uncertainties through a series of experiments performed in an optical and a metal single-cylinder engine.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Organic Iodide Sorption from Dilute Gas Streams

Reprocessing used nuclear fuel releases volatile radionuclides, including 129 iodine (I), into the off-gas of a processing plant. Volatile radioiodine could be present in several forms, depending on the chemistry of the process used and the off-gas stream. Inorganic I 2 is expected to be the predominant I species in the dissolver off-gas (DOG), with minor organic iodides present. The bulk of the I is expected to volatilize into the DOG in parts-per-million-level (ppm) concentrations. In contrast, in the vessel off-gas (VOG), most of the volatile I is expected to be found as organic iodides, such as CH 3 I, C 4 H 9 I, and C 12 H 25 I. These species are expected to be present in parts-per-billion-level (ppb) concentrations but require abatement, even at low expected concentrations, to meet regulatory emissions limits in the United States. Historically, studies of I abatement by Ag-functionalized sorbents have focused on inorganic I in the DOG, but in the last few years, more research attention has been given to organic iodides, especially longer chain species, such as C 4 H 9 I, and C 12 H 25 I. This report has three main goals: (1) to present new data generated at Oak Ridge National Laboratory (ORNL) in FY21 on the sorption behavior of organic iodides on AgZ, (2) to summarize and synthesize organic iodide data produced by ORNL and Idaho National Laboratory (INL) over the last 4 years to answer questions on organic iodides behavior outlined in the 2018 joint test plan (Jubin et al. 2018), and (3) to propose a VOG abatement system design that can provide the capture efficiencies required to meet I emission limits. The 2021 ORNL experimental campaign tested the effects of organic iodide speciation and concentration in the off-gas, superficial velocity of the off-gas, and effects of aging on AgZ sorbent capacity. These studies found that the sorption rate of organic iodides by AgZ depends on the hydrocarbon chain length and the concentration in the off-gas. Higher molecular weight organic iodides adsorb to AgZ more slowly than I. At a concentration of 50 ppm concentration in the off-gas, CH 3 I loads 8% slower, C 4 H 9 I loads 20% slower, and C 12 H 25 I loads 40% slower than I. The lowest concentration loading rates calculated were in 5 ppm organic iodide gas streams in which AgZ gained on average 0.14 mg I/g sorbent/hour in the bench scale test system. Thus, longer sorbent beds might be needed to accommodate slower loading rates onto AgZ in lower concentration gas streams. Although sorption rate varies as a function of hydrocarbon chain length, the saturation concentration of the sorbent for these I-bearing species does not vary. Aging AgZ in a humid air stream for 9 months drops the overall sorbent capacity by ~35% for CH 3 I, ~50% for C 4 H 9 I, and ~40% for C 12 H 25 I. This results in a saturation capacity between 35 and 70 mg I/g sorbent for the aged AgZ. In conjunction with recent data produced by INL, these data are used to estimate the mass transfer zone (MTZ) and decontamination factor (DF) for sorbent beds of AgZ. Sorption tests performed with iodide gas concentrations of about 1 ppm and higher at a superficial gas velocity of 10 m/min, indicate that MTZ depths for these conditions tend to range between about 8-20 cm. Tests performed at lower concentrations between 50-90 ppb and at gas superficial velocities of 1, 10, and 20 m/min indicate that the MTZ depth increases with increasing superficial gas velocity. The 20 m/min test indicates that the MTZ for those conditions was at least 22 cm, and doubling the superficial gas velocity from 10 to 20 m/min could roughly double or triple the MTZ depth. Doubling and tripling the bounding MTZ depth of 20 cm for the body of MTZ estimates made at with 10 m/min superficial velocity would extend the MTZ for a superficial velocity of 20 m/min to 40-60 cm. This bounding limit applies to all of the organic iodides that have been tested. These results also indicate that the sorption rate-limiting step is not sensitive to the superficial gas velocity; otherwise the MTZ depth would not have increased approximately in proportion to the increase in the gas superficial velocity. This further suggests that the rate limiting step is not associated with mass transfer of the sorbate to the sorbent surface, or mass transfer of the reaction byproducts from the sorbent surface, but is associated with sorption or chemical reactions on the sorbent surface or in sorbent pores. Deep bed testing at INL has established DFs of >2,000 for I, CH 3 I, and C 4 H 9 I under a range of conditions (Soelberg et al. 2021, Bruffey et al. 2019). DF does not seem to be affected by the concentration of the organic iodide in the gas stream over the range of 1 to 50 ppm. Thus, if the MTZ is accommodated in sorbent bed design for the DOG and VOG, then regulatory DFs will be met. To meet the third objective outlined in this report, these experimental data were used to update an engineering evaluation of the VOG first completed in 2016. The updated VOG design can be found in an accompanying document (Welty et al., 2021; INL- LTD-21-64587). This report finds that the VOG will decrease in both size and complexity, relative to previous designs, and will still meet regulatory requirements for all iodine forms.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

High-Silicon Steel Strip by Single-Step Shear Deformation Processing

It is well known that Fe-Si alloys with Si content higher than in conventional electrical sheet steels (>3.2% Si) can make a significant impact in improving the efficiency of electrical motors if they are available in sheet/foil (strip) forms at suitable cost. While the magnetic and electrical attributes (e.g., resistivity, core loss) of these high-Si Fe alloys, of relevance to electrical motor core laminations, are known to be exceptional, the alloys have limited workability, making them difficult to produce consistently in sheet/foil (strip) forms. Current processing techniques such as rolling, while adequate for producing conventional electrical steel sheet, do have important disadvantages - large energy consumption and emissions, limitations in processing of low-workability alloys (e.g., high-Si content steels), large-scale plant infrastructure, and less than adequate capability to engineer sheet metals with specific microstructures (e.g., fine-grained) and crystallographic textures (e.g., shear textures). It is therefore of interest to have an alternative commercial process that can produce sheet/foil (strip) from high-Si Fe alloys and which can also overcome some of the deficiencies of current multistage strip processes. The goal of the present project was design and demonstration of a new energy-efficient pilot process for producing high-Si electrical steel strip of commercial widths and thickness, and with superior electrical and magnetic properties than current electrical steels (Fe-3.2% Si as benchmark). The applications domain for these steels is electrical motor core laminations. We have addressed this goal by accomplishment of the following specific objectives and tasks: a) Development of an Fe-4Si-4Cr alloy with electrical resistivity >80 μΩ-cm, induction flux density >1.48 T at 5000 A/m and core loss 35% lower than the benchmark 3.2% Si alloy. The alloy which meets DOE target specifications for motor core attributes was designed with the Si content controlled for the electrical properties and the Cr content tailored to meet material/process workability requirements. b) A unique machining-based deformation processing system was designed and scaled-up to produce strip of commercial width (25 mm to 150 mm) and thickness (up to 0.5 mm) from the Fe-4Si-4Cr alloy and other alloys of varied workability including copper, Al6061-T6 and naval brass. The key attributes of the machining-based strip production are deformation processing by concentrated simple-shear; single-step production of strip from ingot using compact machine infrastructure; strip surface finish of Ra 0.35 to 1 micrometer that is comparable/superior to that of rolled strip; discrete production of strip that can potentially be done at point of use; and controllability of strip mechanical/formability properties by deformation control. c) The electrical, magnetic, surface quality, mechanical, formability, and metallurgical properties/attributes of the machining-based strip were established by direct ASTM standard or equivalent measurement techniques. d) Punching characteristics of the strip in terms of load, edge quality and macro defects were similar to those of conventional 3.2% Si electrical steels. These punching characteristics are critical from a manufacturability perspective for motor/transformer core applications. e) A modeling framework for energy analysis of multistage rolling and the machining-based deformation processing has been established. Application of this modeling to the two strip-processes showed that the machining-based process requires significantly lower specific energy for processing, ~ 25% of that for rolling. The modeling framework can be adapted for a range of sheet-metal forming, bulk metal forming, and machining processes. It can be used to identify key parameters controlling process specific energy. f) A comparative analysis of advantages and disadvantages of machining-based processing against rolling for strip production. The single stage machining-based processing, with compact infrastructure, represents a new manufacturing paradigm for sheet and foil manufacturing that can potentially also be applied to advanced titanium, aluminum, copper and magnesium alloys. The goals and objectives were accomplished by a cross-disciplinary project team comprising of personnel from Purdue University; M4 Sciences LLC, a small-business focused on advanced manufacturing technology development; the Pacific Northwest National Labs; and tool manufacturers. The team is currently in advanced discussions with multiple entities for future process development for commercialization.

36 MATERIALS SCIENCE↗

Critical thermonuclear reactions in classical novae and type I X-ray bursts

The goal of this project was to experimentally constrain the nuclear reaction rates whose uncertainties have the largest impact on models of classical novae and Type-I X-ray bursts. These astrophysical events occur when a white dwarf or neutron star, respectively, accretes hydrogen and helium from a companion star until a thermonuclear runaway ensues. The primary reactions of interest to this project for novae and X-ray bursts are 30 P(ρ,γ) 31 S and 15 O(α,γ) 19 Ne. The project methodology was to develop a new radiation detection system in two phases to measure the low-energy beta-delayed particle emissions of 31 Cl and 20 Mg at the National Superconducting Cyclotron Laboratory (NSCL) in order to constrain these two reaction rates. In particular, a gas-filled charged-particle detector was to be designed, constructed and operated, in concert with the SeGA array.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Decarbonization of Off-Road, Rail, Marine, and Aviation (DORMA) Program (2022 Annual Progress Report)

This document summarizes the progress of VTO's Decarbonization of Off-Road, Rail, Marine, and Aviation (DORMA) program during the fiscal year 2022. DORMA's R&D focus was on research, development, and demonstration of new propulsion and vehicle technologies that will reduce greenhouse gas emissions in difficult-to-decarbonize transportation applications.

33 ADVANCED PROPULSION SYSTEMS↗

Probabilistic projections of the Amery Ice Shelf catchment, Antarctica, under conditions of high ice-shelf basal melt

Abstract. Antarctica's Lambert Glacier drains about one-sixth of the ice from the East Antarctic Ice Sheet and is considered stable due to the strong buttressing provided by the Amery Ice Shelf. While previous projections of the sea-level contribution from this sector of the ice sheet have predicted significant mass loss only with near-complete removal of the ice shelf, the ocean warming necessary for this was deemed unlikely. Recent climate projections through 2300 indicate that sufficient ocean warming is a distinct possibility after 2100. This work explores the impact of parametric uncertainty on projections of the response of the Lambert–Amery system (hereafter “the Amery sector”) to abrupt ocean warming through Bayesian calibration of a perturbed-parameter ice-sheet model ensemble. We address the computational cost of uncertainty quantification for ice-sheet model projections via statistical emulation, which employs surrogate models for fast and inexpensive parameter space exploration while retaining critical features of the high-fidelity simulations. To this end, we build Gaussian process (GP) emulators from simulations of the Amery sector at a medium resolution (4–20 km mesh) using the Model for Prediction Across Scales (MPAS)-Albany Land Ice (MALI) model. We consider six input parameters that control basal friction, ice stiffness, calving, and ice-shelf basal melting. From these, we generate 200 perturbed input parameter initializations using space filling Sobol sampling. For our end-to-end probabilistic modeling workflow, we first train emulators on the simulation ensemble and then calibrate the input parameters using observations of the mass balance, grounding line movement, and calving front movement with priors assigned via expert knowledge. Next, we use MALI to project a subset of simulations to 2300 using ocean and atmosphere forcings from a climate model for both low- and high-greenhouse-gas-emission scenarios. From these simulation outputs, we build multivariate emulators by combining GP regression with principal component dimension reduction to emulate multivariate sea-level contribution time series data from the MALI simulations. We then use these emulators to propagate uncertainty from model input parameters to predictions of glacier mass loss through 2300, demonstrating that the calibrated posterior distributions have both greater mass loss and reduced variance compared to the uncalibrated prior distributions. Parametric uncertainty is large enough through about 2130 that the two projections under different emission scenarios are indistinguishable from one another. However, after rapid ocean warming in the first half of the 22nd century, the projections become statistically distinct within decades. Overall, this study demonstrates an efficient Bayesian calibration and uncertainty propagation workflow for ice-sheet model projections and identifies the potential for large sea-level rise contributions from the Amery sector of the Antarctic Ice Sheet after 2100 under high-greenhouse-gas-emission scenarios.

54 ENVIRONMENTAL SCIENCES↗