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DOE OSTI2020

Dynamic Tensile Characterization of Thin-Sheet Brittle Metallic Materials

Refractory metals are favorable materials in applications where high strength and ductility are needed at elevated temperatures. In some cases, operating temperatures may be near the melting point of the material. However, as temperature drops, refractory metals typically undergo a significant mechanical response change - ductile-to-brittle transition. These materials may be subjected to high strain rate loading at an ambient temperature state, such as an impact or crash. Knowledge of the high rate material properties are essential for design as well as simulation of impact events. The high rate stress-strain behavior of brittle metallic materials at ambient temperature is rarely studied because of experimental challenges, particularly when failure is involved. Failure typically occurs within the non-gage section of the material, which invalidates any collected stress-strain information. Here, a method to determine a specimen geometry which will produce failures in the gage section is presented. Pure tungsten in thin-sheet form was used as a trial material to select a specimen geometry for high rate Kolsky tension bar experiments. A finite element simulation was conducted to derive a strain correction for more accurate results. The room temperature stress-strain behavior of pure tungsten at a strain rate of 24 s –1 is presented. The outcome of this experimental technique can be applied to other brittle materials for dynamic tensile characterization.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Physics-Informed Deep Learning for Reconstruction of Spatial Missing Climate Information in the Antarctic

Understanding the influence of the Antarctic on the global climate is crucial for the prediction of global warming. However, due to very few observation sites, it is difficult to reconstruct the rational spatial pattern by filling in the missing values from the limited site observations. To tackle this challenge, regional spatial gap-filling methods, such as Kriging and inverse distance weighted (IDW), are regularly used in geoscience. Nevertheless, the reconstructing credibility of these methods is undesirable when the spatial structure has massive missing pieces. Inspired by image inpainting, we propose a novel deep learning method that demonstrates a good effect by embedding the physics-aware initialization of deep learning methods for rapid learning and capturing the spatial dependence for the high-fidelity imputation of missing areas. We create the benchmark dataset that artificially masks the Antarctic region with ratios of 30%, 50% and 70%. The reconstructing monthly mean surface temperature using the deep learning image inpainting method RFR (Recurrent Feature Reasoning) exhibits an average of 63% and 71% improvement of accuracy over Kriging and IDW under different missing rates. With regard to wind speed, there are still 36% and 50% improvements. In particular, the achieved improvement is even better for the larger missing ratio, such as under the 70% missing rate, where the accuracy of RFR is 68% and 74% higher than Kriging and IDW for temperature and also 38% and 46% higher for wind speed. In addition, the PI-RFR (Physics-Informed Recurrent Feature Reasoning) method we proposed is initialized using the spatial pattern data simulated by the numerical climate model instead of the unified average. Compared with RFR, PI-RFR has an average accuracy improvement of 10% for temperature and 9% for wind speed. When applied to reconstruct the spatial pattern based on the Antarctic site observations, where the missing rate is over 90%, the proposed method exhibits more spatial characteristics than Kriging and IDW.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Na + -gated water-conducting nanochannels for boosting CO 2 conversion to liquid fuels

Robust, gas-impeding water-conduction nanochannels that can sieve water from small gas molecules such as hydrogen (H 2 ), particularly at high temperature and pressure, are desirable for boosting many important reactions severely restricted by water (the major by-product) both thermodynamically and kinetically. Identifying and constructing such nanochannels into large-area separation membranes without introducing extra defects is challenging. We found that sodium ion (Na + )–gated water-conduction nanochannels could be created by assembling NaA zeolite crystals into a continuous, defect-free separation membrane through a rationally designed method. Highly efficient in situ water removal through water-conduction nanochannels led to a substantial increase in carbon dioxide (CO 2 ) conversion and methanol yield in CO 2 hydrogenation for methanol production.

Science & Technology - Other Topics↗

DOE OSTI2023

Convolutional Neural Network–Aided Temperature Field Reconstruction: An Innovative Method for Advanced Reactor Monitoring

In this study, the capabilities of a physics-informed convolutional neural network (CNN) for reconstructing the temperature field from a limited set of measurements taken at the boundaries of internal flows are demonstrated. Such an approach enables the development of less invasive monitoring methods for real-time plant diagnostics. As a test case, a Molten Salt Fast Reactor (MSFR) design was selected. This circulating fuel reactor has received interest from both scientific and industrial communities due to its intrinsic safety and sustainability. Molten salt flows in such reactors, however, can present highly localized temperature peaks that can induce significant thermal stresses onto the vessel walls. At these local maxima, the salt temperature may exceed a thousand kelvins, which makes a direct measurement challenging or even unfeasible. The proposed CNN algorithm allows one to detect indirectly such discontinuities through an accurate, albeit indirect, temperature measurement method during reactor operation. The datasets employed to train and test the machine learning models in the present work were generated with Nek5000, a computational fluid dynamics (CFD) code developed at Argonne National Laboratory. The CNN algorithm is trained with CFD results that span a set of MSFR operational power and flow ranges. Here, to demonstrate the efficacy of the algorithm, predictions are made for test cases contained within the training range but for which the CFD data were not used when training. Results demonstrate that the proposed technique properly characterizes temperature peaks and distributions within the domain for a broad range of scenarios.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2021

FMX – the Frontier Microfocusing Macromolecular Crystallography Beamline at the National Synchrotron Light Source II

Two new macromolecular crystallography (MX) beamlines at the National Synchrotron Light Source II, FMX and AMX, opened for general user operation in February 2017 [Schneider et al. (2013). J. Phys. Conf. Ser. 425 , 012003; Fuchs et al. (2014). J. Phys. Conf. Ser. 493 , 012021; Fuchs et al. (2016). AIP Conf. Proc. SRI2015 , 1741 , 030006]. FMX, the micro-focusing Frontier MX beamline in sector 17-ID-2 at NSLS-II, covers a 5–30 keV photon energy range and delivers a flux of 4.0 × 10 12 photons s −1 at 1 Å into a 1 µm × 1.5 µm to 10 µm × 10 µm (V × H) variable focus, expected to reach 5 × 10 12 photons s −1 at final storage-ring current. This flux density surpasses most MX beamlines by nearly two orders of magnitude. The high brightness and microbeam capability of FMX are focused on solving difficult crystallographic challenges. The beamline's flexible design supports a wide range of structure determination methods – serial crystallography on micrometre-sized crystals, raster optimization of diffraction from inhomogeneous crystals, high-resolution data collection from large-unit-cell crystals, room-temperature data collection for crystals that are difficult to freeze and for studying conformational dynamics, and fully automated data collection for sample-screening and ligand-binding studies. FMX's high dose rate reduces data collection times for applications like serial crystallography to minutes rather than hours. With associated sample lifetimes as short as a few milliseconds, new rapid sample-delivery methods have been implemented, such as an ultra-high-speed high-precision piezo scanner goniometer [Gao et al. (2018). J. Synchrotron Rad. 25 , 1362–1370], new microcrystal-optimized micromesh well sample holders [Guo et al. (2018). IUCrJ , 5 , 238–246] and highly viscous media injectors [Weierstall et al. (2014). Nat. Commun. 5 , 3309]. The new beamline pushes the frontier of synchrotron crystallography and enables users to determine structures from difficult-to-crystallize targets like membrane proteins, using previously intractable crystals of a few micrometres in size, and to obtain quality structures from irregular larger crystals.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Exploring Cs 2 AgIn x Bi 1− x Cl 6 double perovskites for optoelectronics: insights from theoretical and photophysical approaches

Lead-free halide double perovskites (HDPs) have become attractive materials for optoelectronic applications owing to their nontoxicity, structural stability, and germane photoelectric properties. In this work, we report the synthesis of high-quality In-alloyed Cs 2 AgIn x Bi (1−x) Cl 6 nanocrystals (NCs) using the antisolvent recrystallization method and comprehensively investigate the effects of In alloying on the structural, morphological, optoelectronic, and temperature-dependent photoluminescence (TDPL) properties using the state-of-the-art experimental and computational tools. Both XRD and Raman spectroscopy analyses confirmed the synthesis of highly crystalline Cs 2 AgIn x Bi (1−x) Cl 6 materials, which exhibited cubic morphology, as confirmed by TEM analysis. Room-temperature photoluminescence (PL) measurements revealed a drastic increase in the intensity above 75% In concentration with dual emission, whereas the time-resolved PL (TR-PL) results show an increase in the average lifetime values with an increase in In content, suggesting that the materials have excellent optical properties and hence are suitable candidates for optoelectronics. The TDPL measurements revealed the smallest Huang–Rhys factor (18.6) for the Cs 2 AgIn x Bi (1−x) Cl 6 (x = 0.9) sample, indicating weak exciton–phonon coupling in this composition. When deployed in the fabrication of a photodetector device, the Cs 2 AgIn x Bi (1−x) Cl 6 (x = 0.9) sample exhibited significantly enhanced photoresponsivity and a faster response time, confirming its potential for photodetector applications. Complementary DFT calculations showed that In alloying modifies the band structure of Cs 2 AgIn x Bi (1−x) Cl 6 . Our results provide valuable insights for designing multifunctional Cs 2 AgIn x Bi (1−x) Cl 6 -based materials for next-generation energy and optoelectronic devices.

14 SOLAR ENERGY↗

DOE OSTI2022

Extra-Cold EP Process at Fermilab

FNAL has established a cold Electro-Polishing (EP) method which maintains the outer surface temperature of cavity cell around 12~15°C during EP process. Cold EP has been applied on the various SRF cavities and contributed to achieve high RF performances with them. To investigate more feasibility and capability of EP at lower temperature, the FNAL EP temperature control tool was recently improved. Extra-cold EP process below 0°C at cavity cell region was successfully performed on 1.3 GHz 1-cell cavity. A compatible RF performance with cold EP method was also demonstrated during the cavity vertical testing. The details of extra-cold EP process and the cavity test results will be presented.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

Defect-mediated diffusion of implanted Mg in GaN: Suppressing dopant redistribution by sequential thermal and microwave annealing

The diffusion behavior of Mg in Mg/N co-implanted GaN is investigated in response to a set of annealing conditions and methodologies, namely, 1000 °C/30 min thermal anneal, by high-temperature pulsed gyrotron microwave annealing at 1420 or 1500 °C, or by thermal and microwave annealing, sequentially. After 1000 °C annealing, the diffusion of Mg in GaN is found to be negligible, as measured by secondary ion mass spectrometry. Annealing by gyrotron microwave annealing alone induces the diffusion of Mg at a rate on the order of 10 −12 cm 2 /s. However, the use of a thermal anneal before microwave gyrotron annealing reduces this rate by an order of magnitude to 10 −13 cm 2 /s. We find that a model that considers Mg diffusion from an inhomogeneous medium that contains a defect-rich implanted region near-surface to a relatively pristine region below the implant range better explains the observed diffusion behavior than a conventional model that assumes a homogeneous medium. By analyzing the diffusion behavior using the Boltzmann–Matano method, we present a discussion of reduction in [V Ga ] by thermal annealing at 1000 °C, leading to a suppressed diffusion coefficient during subsequent high-temperature annealing relative to diffusion after 1420/1500 °C annealing alone. This effect holds potential for improvement in the precision of selectively doped regions for future applications based on the (Al)GaN material system. An improved field profile control in real devices can increase the breakdown and current-handling capabilities in power electronic applications.

Meyers, V.↗

DOE OSTI2020

Effects of Solidification Cooling Rates on Microstructures and Physical Properties of Fe-6.5%Si Alloys

Compared to the widely used Fe-3.2wt%Si steel, Fe-6.5wt%Si has superior electric and magnetic properties, including higher electrical resistivity, lower iron loss, higher permeability, and near zero magnetostriction. However, Fe-6.5wt%Si sheet is difficult to produce using traditional manufacturing processes as the high silicon content favors the formation of ordered phases that embrittle the material. Fortunately, these ordered phases can be suppressed if the alloy is cooled fast enough from a high temperature kinetically trapping the disordered solid solution or amorphous state. Planar flow casting is known for its rapid solidification rate. In order to consider it as a viable method to manufacture ductile Fe-6.5wt%Si sheets, the effect of cooling rate on physical properties of Fe-6.5wt%Si alloy are systematically investigated. In this work, various cooling rates are achieved by changing melt-spin wheel speeds, which significantly affect the solidification temperature profile and have profound effects on ordering, microstructures, textures, hardness, and magnetic properties. High cooling rates result in refined grains, reduced ordering, enhanced <100> out of the plane texture, decreased hardness, and increased coercivity. This study demonstrates a critical cooling rate at ~1.7 × 10 5 K/s, corresponding to a tangential wheel speed of 5-7 m/s, below which the hardness significantly increases in agreement with the sudden increase of the ordered phases that causes the material embrittlement.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Shape-Controlled NaTaO 3 by Flux-Mediated Synthesis

NaTaO 3 is a stable and wide bandgap n-type semiconductor material with many different applications. Here, a flux-mediated synthesis method is presented for NaTaO 3 resulting in highly distinctive, substrate covering shapes via precursor chemistry variation at comparatively low temperatures. It is found that the microstructure of the resulting NaTaO 3 films can be varied from nanocubes to smooth thin films. These shapes and surface chemistries can be correlated by employing density functional theory calculations and surface sensitive X-ray photoemission spectroscopy. This study provides guidance on how to synthesize the material and tailor its shape and surface termination for different applications. Finally, as a proof of concept of one possible application, NaTaO 3 is applied to perovskite solar cells as the electron transport layer, resulting in conversion efficiencies of >19%. Further, this study provides a new strategy for designing ternary oxide thin films for renewable energy applications.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2021

A Micrometer‐Sized Silicon/Carbon Composite Anode Synthesized by Impregnation of Petroleum Pitch in Nanoporous Silicon

Porous silicon (Si)/carbon nanocomposites have been extensively explored as a promising anode material for high-energy lithium (Li)-ion batteries (LIBs). However, shrinking of the pores and sintering of Si in the nanoporous structure during fabrication often diminishes the full benefits of nanoporous Si. Herein, a scalable method is reported to preserve the porous Si nanostructure by impregnating petroleum pitch inside of porous Si before high-temperature treatment. The resulting micrometer-sized Si/C composite maintains a desired porosity to accommodate large volume change and high conductivity to facilitate charge transfer. It also forms a stable surface coating that limits the penetration of electrolyte into nanoporous Si and minimizes the side reaction between electrolyte and Si during cycling and storage. A Si-based anode with 80% of pitch-derived carbon/nanoporous Si enables very stable cycling of a Si||Li(Ni0.5Co0.2Mn0.3)O 2 (NMC532) battery (80% capacity retention after 450 cycles). It also leads to low swelling in both particle and electrode levels required for the next generation of high-energy LIBs. In conclusion, the process also can be used to preserve the porous structure of other nanoporous materials that need to be treated at high temperatures.

anode materials↗

DOE OSTI2025

Magnesium‐Mediated Electrochemical Synthesis of Ammonia

Metal-mediated electrochemical synthesis of ammonia (NH3) is a promising method to activate N2 at room temperature. While a Li-mediated approach has been optimized to produce NH3 at high current density and selectivity, Li's scarcity and its highly negative plating potential limit scalability and energy efficiency. Alternative mediators have been proposed, but only Ca has shown some promise, achieving ≈50% Faradaic efficiency (FE), though requiring voltages beyond -3 V. Here, we report a Mg-mediated nitrogen reduction reaction (Mg-NRR), where N2 is activated on Mg to form Mg3N2, followed by protolysis to release NH3 and regenerate Mg. A notable NH3 FE of 25.28 ± 3.80% is achieved at a current density of -45 mA cm-2, corresponding to an NH3 partial current density of -11.30 ± 1.77 mA cm-2 under 6 bar N2. Isotope-labeled experiments confirm that NH3 originates from N2, with similar FE (25.15 ± 1.01%). Importantly, NH3 production is demonstrated at a total cell potential as low as -3 V. This Li-free Mg-NRR system offers key advantages, including lower energy input and use of earth-abundant materials, making it a scalable route for sustainable NH3 synthesis.

Goyal, Ishita↗

DOE OSTI2020

Synthesis, Structural Characterization and Chemical Bonding of Sr 7 Li 6 Sn 12 and its Quaternary Derivatives with Eu and Alkaline Earth Metal (Mg, Ca, Ba) Substitutions. A Tale of Seven Li‐Containing Stannides and Two Complex Crystal Structures

In this paper, we discuss the synthesis and the structural characterization of the new ternary compound Sr 7 Li 6 Sn 12 and its six quaternary derivatives, where alkaline earth metals (Ca, Mg, Ba) and the rare earth metal Eu are substituted, yielding crystalline phases of monoclinic or orthorhombic symmetry. The title compounds were synthesized via high‐temperature solid‐state reactions of the corresponding elements. The crystal structures were determined by single‐crystal X‐ray diffraction methods. The (Sr,Ca) 7 Li 6 Sn 12 and Eu 7 (Mg,Li) 6 Sn 12 phases represent a new structure type (space group P 2/ m , No. 10) while Sr 7 Li 6 Sn 12 and the rest of the title phases crystallize in the orthorhombic base‐centered space group Cmmm (No. 65) which is similar to the Eu 7 Li 8– x Sn 10+ x ( x ≈ 2.0) phase with the Ce 7 Li 8 Ge 10 structure type (Pearson code oC 50). Careful examination of the resulting structures shows intricate disordering between Li and Sn atoms, which is governed by the total number of valence electrons. The discussion of experimental results is also supported by DFT electronic structure calculations.

Osman, Hussien H.↗

DOE OSTI2024

Aerogel-derived nickel-iron oxide catalysts for oxygen evolution reaction in alkaline media

Anion exchange membrane water electrolyzers (AEMWEs) can generate hydrogen with a pure water feed using noble metal-free catalysts. Here, the development of highly active and stable catalysts for oxygen evolution reaction (OER) is required for improving performance of AEMWEs systems. Ni-Fe (oxy)hydroxides show high OER catalytic activity in alkaline media, but typically have low surface area. In this work, we investigate a series of Ni-Fe oxides with high surface area and disordered morphology, obtained using an aerogel synthesis method. We evaluate the impact of different synthesis variables on the OER activity and demonstrate that heat treatment at high temperatures generates more ordered structure, resulting in a decrease in OER activity. Advanced characterization reveals that maintaining highly disordered and porous structure of the aerogel is essential to achieving high OER activity, as it enables the formation of highly OER-active lamellar structures of the catalyst.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Biofuel production from palm oil deoxygenation using nickel-molybdenum on zirconia catalyst using glycerol as a hydrogen donor

The growing demand for renewable energy has generated interest in biofuels as alternatives to fossil fuels. Second-generation biofuels, derived from deoxygenating fats and oils, have garnered a higher level of interest from industry and academia due to their potential for direct replacement of diesel and jet fuels. Palm oil, mostly cultivated in Thailand and composed of C16 and C18 fatty acids, is a primary feedstock sought for biofuel production. Palm oil deoxygenation contains several pathways that may or may not require hydrogen gas. This study aimed to produce biofuels in different fuel ranges, such as gasoline, jet fuel, and diesel, through palm oil deoxygenation using glycerol as a hydrogen source. Glycerol, a low-value byproduct, was used as a hydrogen donor, whereas nickel-molybdenum-supported catalysts were chosen for their high efficiency in deoxygenation and cost-effectiveness. The study investigated the impact of reaction time, temperature, and catalyst activation method on palm oil deoxygenation. Catalyst characterization methods, including XRD, SEM, TEM, XPS, FTIR, TGA, and nitrogen-sorption, were employed to understand the role of catalysts’ activity during palm oil upgrading. Findings indicated that alkane hydrocarbons are the major components in liquid products. The presence of excess hydrogen in post reaction gaseous phase proves the hydrogen donation capability of glycerol. Increased reaction time and temperature facilitated the removal of oxygen from palm oil. Nickel-molybdenum on zirconia activated by sulfidation demonstrated higher stability than by reduction activation.

09 BIOMASS FUELS↗

DOE OSTI2023

UniKP: a unified framework for the prediction of enzyme kinetic parameters

Prediction of enzyme kinetic parameters is essential for designing and optimizing enzymes for various biotechnological and industrial applications, but the limited performance of current prediction tools on diverse tasks hinders their practical applications. Here, we introduce UniKP, a unified framework based on pretrained language models for the prediction of enzyme kinetic parameters, including enzyme turnover number (k cat ), Michaelis constant (K m ), and catalytic efficiency (k cat / K m ), from protein sequences and substrate structures. A two-layer framework derived from UniKP (EF-UniKP) has also been proposed to allow robust k cat prediction in considering environmental factors, including pH and temperature. In addition, four representative re-weighting methods are systematically explored to successfully reduce the prediction error in high-value prediction tasks. We have demonstrated the application of UniKP and EF-UniKP in several enzyme discovery and directed evolution tasks, leading to the identification of new enzymes and enzyme mutants with higher activity. UniKP is a valuable tool for deciphering the mechanisms of enzyme kinetics and enables novel insights into enzyme engineering and their industrial applications.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Verification and Demonstration of One-Dimensional Freezing Model in SAM for Salt-Cooled Reactor Analysis Applications

This work presented the development and implementation of the one-dimensional freezing model in system analysis code, SAM, as well as code verification, and code demonstration during a postulated overcooling transient, for fluoride salt-cooled high-temperature reactor (FHR) system and safety analysis applications. The paper at first summarized the freezing model, finite element numerical method, and special numerical treatment for handling phase appearance/disappearance. Analytical solutions were derived for two cases (with and without solid walls) for code verifications purpose. As expected, numerical results predicted by the SAM code agreed very well with the analytical solution. A code demonstration was then performed on a postulated protected overcooling event transient of a generic reference PB-FHR design. The code was found to successfully predict salt freezing during such a postulated event. However, due to lack of salt freezing testing data, code validation has not been performed in this work, which will be pursued in later studies when such data becomes available.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Improving NO x Entitlement with Axial Staging

Manufacturers are constantly under pressure to increase the efficiency of air breathing gas turbines for the next generation of ground based combined cycle power plants without a significant increase in NO x emissions. Axially staging some of the fuel and air is one method manufacturers are exploring to increase the firing temperature with a minimal NO x increase. This project used a high-pressure combustion facility to systematically explore the axial stage design space at conditions relevant to engine manufacturers. Chemiluminescence and PIV images of the reacting jets were obtained as well as exit emissions. This data was used to create correlations for reacting jets-in-crossflow, analogous to what currently exists for non-reacting jets-in-crossflow. Two CFD programs were used to model these results to quantifying the accuracy of the codes and help elucidate the underlying physics that governs the high-pressure reacting jet in crossflow. This report indicates a change in flame/flow-field behavior, and emissions characteristics with increasing pressure from 1-5.5 atm. Additionally, the effects of preheating and premixing the axial jet are explored at various conditions and show increased jet liftoff leads to a decrease in NO x emissions.

03 NATURAL GAS↗