bluuebunny/crossref_metadata_2025_split huggingface dataset:
Environmental, Processing, and Fabrication Factors Affecting Pitting Corrosion of SS316L
Authors: Fatima Tasnia , Carvalho Ricardo , Gupta Rajeev Kumar , Rincon Troconis Brendy Carolina 
Published: December 2024

The maintenance and repair of the storage canister for spent nuclear fuel are of importance to safely maintaining the national strategic fuel supply chain. End-of-life storage is an integral component of the infrastructure supporting the long-term viability of the existing U.S. reactor fleet. Stainless steels (SSs) are widely used as a structural material for nuclear power plants. Specifically, in the dry storage of spent nuclear fuels within the concrete cask, SS canisters are used as an important barrier to separate spent fuel (radioactive material) and the environment. Due to the formation of a protective passive film, austenitic SSs have a wide spectrum of resistance to atmospheric corrosion. However, such passive film is susceptible to breakdown in the presence of chloride ions, resulting in pitting corrosion. It is known that RH and temperature fluctuations tend to influence corrosion under natural exposure conditions. Nevertheless, most work performed up to date primarily includes immersion testing. In addition, the fabrication method of the canisters includes welding and if it is not heat treated correctly, it can introduce a sensitized microstructure.
In this research the initial stage of atmospheric corrosion under seawater and MgCl2 solutions droplets on austenitic SS 316L was evaluated. The current research aims to understand the effect of environmental, fabrication (specifically additive anufacturing), and processing parameters such as droplet size, relative humidity (RH), sensitization, temperature, and chloride droplet solution on the atmospheric pitting corrosion of SS 316L. For this purpose, atmospheric pitting resistance testing, electrochemical techniques (under atmospheric and immersion conditions), microstructure characterization, and thermodynamic modeling were performed using potentiodynamic polarization, double loop electrochemical potentiokinetic reactivation, scanning electron microscope (SEM), energy dispersive spectroscopy (EDS), ThermoCalc and JmatPro.
The results indicate that increasing temperature, droplet size and decreasing in RH tends to decrease pitting resistance (individual effects). Moreover, exposure to MgCl2 droplets led to higher pitting corrosion susceptibility than seawater droplets. The environmental effect was also observed on pit morphology (faceted, shallow, equiaxial, columnar pitting). Alloy fabrication methods have a large effect on pitting. The pitting resistance of a emergent material, in this case carbon nanotube reinforced SS 316L and 3D printed using selective laser melting (SLM) technique, showed enhanced pitting resistance (2 % carbon nanotube composition). Sensitization has a deleterious effect on pitting corrosion.
The results from this work will provide knowledge, not currently existent in the literature for SS 316L (conventional and SLM) to inform the safe conditions to operate nuclear waste storages and predict their life-cycle.
(Invited) Titania Nanotube Layers as Anodes for Li-Ion Microbatteries
Authors: Djenizian Thierry 
Published: December 2024

With many advantages such as high surface area and improved charge transport, self-supported 3-D nanostructured metal oxides such as titania nanotubes (TNT) layers are promising electrode materials for Li-ion microbatteries.
This presentation will review the fabrication of Li-ion microbatteries using as-formed and chemically modified TNTs as negative electrodes [1-9]. Effects of material selection and processing on the performance and reliability are presented as a means to develop conceptual guidelines to understand and improve microbattery designs. Different chemical modifications of nanotubes by ALD technique [10-13] and by the conformal electrodeposition of polymer electrolytes [14] for enhanced electrochemical performance will be presented. Fabrication of full 3D microcells showing high electrochemical performance will be shown and the development of the next generation of 3D flexible microbatteries will be also introduced.

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[6] I. V. Ferrari, M. Braglia, T. Djenizian, and P. Knauth, J. Power Sources, 353, 95 (2017).
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3, 1700274 (2018).
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7, 66 (2019).
[9] G. D. Salian, C. Lebouin, M. Galeyeva, A. P. Kurbatov, T. Djenizian, Front. Chem., 7, 675 (2019).
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[12] A. T. Tesfaye, et al, Nanomaterials, 10, 953 (2020).
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[14] V. A. Sugiawati, F. Vacandio, T. Djenizian, Molecules,
25, 2121 (2020).
(Invited) Finite Element Modeling of Atmospheric Corrosion: Boundary Conditions, Model Fidelities, and Computational Advances with Machine Learning
Authors: Katona Ryan Michael , Venkatraman Aditya , Roop Matthew , Noell Philip James , Montes de Oca Zapiain David , Schaller Rebecca Filardo 
Published: December 2024

Corrosion is a detrimental materials degradation mechanism to many in-service systems, especially in marine environments. Due to the large array of influential variables, atmospheric corrosion can be expensive (time, materials, replications, etc.) to evaluate experimentally. To reduce these costs, Finite Element Method (FEM) simulations can be used to assess the rate and extent of corrosion. While a useful tool, complexities in FEM can substantially influence computational time and accuracy of model outputs. These complexities include experimental variation in boundary conditions to various levels of physics fidelities. Herein, the importance of boundary conditions is explored: identifying critical parameters for accurate simulations in atmospheric scenarios and weighing the computational cost and accuracy of high and low fidelity models.
Further, accelerations of FEM predictions have recently been achieved to decrease computational time to make predictions, identify additional experiments where error reduction is possible, and make high fidelity predictions for a wide parameter space at a fraction of the cost. The efficacy of this protocol will be showcased for galvanic corrosion minimizing the number of simulations necessary to obtain accurate predictions of the current and damage outputs. The protocols developed and demonstrated in this work provide a powerful tool for screening various forms of corrosion under in-service conditions.

Acknowledgements

SNL is managed and operated by NTESS under DOE NNSA contract DE-NA0003525. This document is SAND 2024-03970C.
Accelerating Computational Calculations of Galvanic Corrosion Using Active Learning
Authors: Montes de Oca Zapiain David , Venkatraman Aditya , Maestas Demitri , Melia Michael Anthony , Noell Philip James , Katona Ryan 
Published: December 2024

Corrosion affects metallic surfaces when exposed to different atmospheric conditions. The magnitude of corrosion (and its damage) is affected by various different factors such as environmental, chemical, as well as the geometry of the part. Accurate computational predictions and estimates of corrosion can be obtained by numerically solving the complex differential equations that describe corrosion using the finite element method (FEM). However, despite its accuracy, FEM-based protocols are ill-equiped for an efficient exploration of the design space to identify factors that foment (or deter corrosion) given that they are iterative in nature and require significant computational power. Moreover, FEM protocols require experimental results to calibrate and define the boundary conditions of the simualtions, which unfortunately adds to the overall expense and time. Therefore, an accelerated protocol for obtaining accurate predictions of corrosion quantities of interest is desperately needed. In this work we introduce a robust model building protocol for calibrating and establishing accurate machine learning based corrosion surrogate models using state-of-the-art machine learning models and active learning. The active learning aspect of the work enables for an automated and data-driven framework for identifying and incorporating experimental measurements and their corresponding FEM results that will yield the maximum information gain and enhance performance of the developed surrogate model. Therefore, providing a powerful tool for screening corrosion performance.
Sandia National Laboratories is a multi-mission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA-0003525. SAND No. SAND2024-03628A
(Keynote) Controlling Ion Migration in Metal Halide Perovskites for Better Solar Cell Stability
Authors: Kamat Prashant V , Szabo Gabor 
Published: December 2024

The ability to tune the bandgap of metal halide perovskites through compositional alloying of the halide ion is of interest in designing tandem solar cells and light emitting displays. However, photoinduced migration of halide ions can significantly affect the device performance. One such property is photoinduced phase segregation in mixed halide perovskites (MHP), which forms bromide rich and iodide-rich domains. These domains act as charge carrier traps and lower the efficiency of perovskite-based devices.[1,2] The thermodynamic and redox properties of halide perovskites provide a strong driving force for hole trapping and oxidation of iodide species. Thus, the mobility of halides and their susceptibility to hole-induced oxidation play a crucial role in determining the long-term stability of metal halide perovskite solar cells.
When Ruddlesden-Popper 2D mixed-halide perovskite films with spacer cations such as butylammonium are introduced into three-dimensional (3D) perovskite films, they can stabilize them against moisture-induced degradation at room temperature. While such passivation of 3D perovskites using 2D perovskites has been reported widely, the instability of the 2D/3D interface during long term solar cell operation can be problematic.[3,4] The cation migration under light and heat can significantly alter the 2D/3D interface, thus affecting the solar cell performance. Thus, suppression of halide ion migration as well as cation migration remains a key factor in achieving long term stability and improving efficiency of perovskite solar cells and light emitting devices.
Manufacturing [001]-Oriented FAPbI3 Photodetectors Exhibiting Outstanding Air Stability through Eco-Friendly Anti-Solvent Additive Engineering
Authors: Yun Kwang-Ro , Seong Tae-Yeon 
Published: December 2024

Organic-inorganic halide perovskite (OIHP) have gained widespread attention for various optoelectronic applications, including photovoltaics, thin-film transistors, and light-emitting diodes. Among them, OIHPs stand out as promising materials for photodetector applications due to their exceptional optoelectronic properties such as long exciton diffusion length, low exciton binding energy, high absorption coefficient, and tunable bandgap. Anti-solvent engineering is crucial method for enhancing performance of OIHP films by facilitating nucleation and crystal growth. However, traditional anti-solvent engineering often requires toxic solvents, hindering commercialization and scalability. Research focusing on non-toxic green antisolvents is gaining traction, but commonly used green anti-solvent such as isopropanol (IPA) and ethyl acetate leave residues that can impede crystal growth during thermal annealing, posing a challenge to achieving high-quality OIHP films.
Among OIHP materials, methylammonium lead triiodide (MAPbI3) is widely used in photodetector applications but suffers from thermal instability. Formamidinium lead triiodide (FAPbI3) shows superior thermal stability but undergoes a phase transition from black α-FAPbI3 to yellow δ-FAPbI3, adversely affecting device performance. Stabilizing highly crystalline phase pure α-FAPbI3 films is crucial for achieving high-performance FAPbI3-based photodetectors. The crystal facets of FAPbI3 significantly impact stability and performance, with the (001) facet being more stable and suitable for high-performance photodetectors. Various methods, including additive engineering, have been explored to grow perovskite films with [001] preferential orientation.
In this study, we demonstrated the growth of highly crystalline and phase pure α-FAPbI3 films using anti-solvent additive engineering (AAE) with green anti-solvent IPA and organic spacer phenethylammonium iodide (PEAI). The PEAI-AAE treatment induced [001]-preferred orientation growth, enhancing crystallinity and reducing defect density. Photodetectors fabricated using PEAI-AAE treated FAPbI3 exhibited high responsivity of 24.89 A‧W-1, excellent specific detectivity of 1.56×1013
Jones, and rapid response times of 450 μs (rise time) and 530 μs (fall time). Additionally, PEAI-AAE treatment improved surface hydrophobicity, enhancing device stability. Our findings offer insight into advancing FAPbI3-base photodetectors for practical optoelectronic applications.
(Invited) Development of Lead and Lead-Free Solution-Processed Solar Cells Using Automated Experiments
Authors: Saeki Akinori 
Published: December 2024

A wave of digital transformation not only propels social service and commercial production, but also reenergizes a method of material science research that has traditionally relied on personal experience/idea, serendipitous findings, and trial-and-error experiments. Machine learning (ML), which makes use of ever-expanding artificial intelligence (AI) technology, provides an alternative path to a target material and broadens the region of chemical spaces explored. To develop an ML model that necessitates a large volume of data, theoretical calculations and manual translations from published works are commonly used. However, these data augmentations involve critical issues such as experimental compatibility, data bias, and inconsistency among the collected data. Automation of experiments that enables high-throughput and high-accuracy measurements is a viable solution to these problems. Owing to the recent advancement in robotics and AI, a high-performing and relatively affordable robot is available for automated experiments.
Solution-processed inorganic solar cells with less toxic and earth-abundant elements are emerging as viable alternatives to high-performance lead-halide perovskite solar cells.2,3 However, the wide range of elements and process parameters impedes the rapid exploration of vast chemical spaces. Here, we developed an automated robot-embedded measurement system that performs photoabsorption spectroscopy, optical microscopy, and white-light-flash time-resolved microwave conductivity (TRMC). We tested 576 films of quaternary element-blended wide-bandgap Cs–Bi–Sb–I semiconductors with various compositions, organic salt additives (MACl, FACl, MAI, and FAI, where MA and FA represent methylammonium and formamidinium, respectively), and thermal annealing temperatures. Among them, we found that the maximum power conversion efficiency (PCE) was 2.36%, which is significantly higher than the PCE of 0.68% of a reference film without an additive. Machine learning (ML) and statistical analyses revealed significant features and their relationships with TRMC transients, thereby demonstrating the advantages of combining ML and automated experiments for high-throughput exploration of photovoltaic materials.
Reference
[1] C. Nishikawa, R. Nishikubo, F. Ishiwari, A. Saeki, JACS Au 3, 3194 (2023)
[2] A. Saeki, Polym. J. 52, 1307 (2020)
High Throughput Solution Combustion Generated Nickel Oxide Films As a Hole Transport Layer for Perovskite Photovoltaics
Authors: Colburn Thomas William , Carbone Abigail , Just Justus , Wainer Ryan , Collinson David William , Dauskardt Reinhold Horst 
Published: December 2024

Nickel oxide remains a prominent hole transport layer (HTL) for use in inverted perovskite photovoltaic devices owing to its high optical transmission as a thin film, hole mobility, and chemical tunability. Numerous approaches have been posited for forming high quality nickel oxide thin films with solution combustion synthesis (SCS) as one of the most promising to yield high quality oxide thin films at high throughputs. However, the resulting characterization of the nickel oxide generated can be challenging owing to nickel oxide’s surface reactivity under ambient conditions and its instability against common laboratory techniques such as X-ray photoelectron spectroscopy (XPS) with argon depth sputtering.
Here, we present a multi-modal synchrotron radiation characterizations of nickel oxide thin films generated via solution combustion synthesis with a curing duration of 1 min at 300 ºC for perovskite solar cells. We explore the role of varying the ligand structure and fuel/oxidant ratio of the nickel oxide precursor and assess the resulting properties of the nickel atoms using extended X-ray absorption fine structure, ex situ X-ray absorption near edge spectroscopy, and grazing-incidence X-ray diffraction along with lab-scale XPS. We have also performed some of the first in situ analysis of the combustion process using synchrotron radiation with 5 second time resolution. As a result, we can provide unprecedented sensitivity to correlate between the chemical state of Ni in the film bulk and surface to device performance and stability.
Logic-in-Memory Application of IGZO Channel FET Based 2T0C DRAM
Authors: Kim Ji-Hun , Choi Woo-Tak , Shim Tae-Hun , Park Jin-Sub , Hong Jin-Pyo , Park Jea-Gun 
Published: December 2024

IGZO (InGaZnO) channel FET based 2T0C DRAM has attracted extensive research due to back-end-of-line (BEOL) compatibility, low power consumption, and potential for monolithic 3D (M3D) integration. Recent study demonstrated long retention times (> 1000 s), excellent device stability (> 1011) cycles and high density 4F2. However, logic-in-memory applications for 2T0C DRAM has not been reported yet. In this study, we studied the design and implementation of device operations that enable basic logical functions such as AND, OR, NOR, and NAND in 2T0C DRAM.
Fig.1 shows brief fabrication process of IGZO channel FET based 2T0C DRAM. Oxide wafer with 200 nm of SiO2 layer was used for substrate. Then, 20 nm IGZO channel layer was deposited by RF sputtering and W electrodes was formed by DC sputtering for source/drain. Subsequently, 50 nm Al2O3 was deposited by plasma-enhanced atomic layer deposition (PEALD) for gate dielectric, and contact hole was opened by wet etch using diluted BOE (buffered oxide etchant). After that, W electrode was deposited for top gate and storage node. Memory characteristics were measured under operating voltages of 3 V and 2 V for the write-word-line (WWL) and write-bit-line (WBL), respectively.
For the logic operation of the 2T0C DRAM, we designed input voltage pulses that facilitate the AND, OR, NAND, and NOR operation. As shown in Fig.4, storage node voltage (VSN) is initialized by preset operation (cycle 1) and two input signals (cycle 2 and cycle 3) are applied to the WWL sequentially. When high voltage is applied to WWL, write transistor (WTR) is switched on, inducing WBL voltage into the storage node. When low voltage is applied to WWL, storage node maintains previous state regardless of WBL voltage. Following the input sequences, we read output state by measuring drain voltage of RTR, thereby demonstrating the feasibility of AND, OR, NAND, and NOR operations. We will present our approach for logic-in-memory application implementing 16 boolean logic and arithmetic functions such as adder in detail.

Figure 1
Dependency of Skyrmion Size in PMA Structure on Material of Interface Reducing Layer to Generate Skyrmion
Authors: Choi Yohan , Shin Yeon-Soo , Kim Min-cheol , Shim Tae-Hun , Park Jinsub , Park Jea-Gun 
Published: December 2024

Abstract

Recently, magnetic skyrmions have been emerged as one of the promising candidates to use information carriers in high density and low power spintronic devices, which potentially be use in memory, logic, and neuromorphic computing due to their nanometer scale small size, non-volatile, and complete linearity [1-2]. Previous studies reported the observation of skyrmion sizes below 100 nm at room temperature [3-4]. However, so far, researches on the size of generated skyrmions depending on the different materials of interface reducing layer have not been discussed.
In this study, therefore, we investigated the dependency of generated skyrmion size in perpendicular magnetic anisotropy (PMA) structures on the material of interface reducing layer (tungsten (W), platinum (Pt), and titanium (Ti)) to generate skyrmion. In addition, We designed a novel PMA structure having an interface reducing layer inserted in between CoFeB free layer and MgO tunnel barrier to generate skyrmions. In particular, the dependencies of the PMA characteristics, including coercivity (Hc), perpendicular anisotropy (Hk), and saturation magnetization (Ms) on the materials (W, Pt, and Ti) and thickness of interface reducing layer were investigated by using a vibrating sample magnetometer (VSM), and magneto-optical Kerr effect (MOKE). Our proposed PMA structures exhibited that Hc was reduced to ~ 5 Oe at the specific thickness of interface reducing layer (W: 0.0804 nm, Pt: 0.1670 nm, Ti: 0.3602 nm), indicating that the skyrmions generated. In addition, it was confirmed that the material of the interface reducing layer strongly influences the size of skyrmions generated in a PMA structure, i.e., 0.0804-nm-thick tungsten generated the skyrmion diameter of 1.23 μm, 0.1670-nm-thick platinum generated the skyrmion diameter of 0.78 μm, and 0.3602-nm-thick titanium generated the skyrmion diameter of 0.84 μm, respectively. We present in detail how Hc, Hk, Ms, and generated skyrmion size were affected by the material of interface reducing layer.

Acknowledgements

This work was supported by the Technology Innovation Program (or Industrial Strategic Technology Development Program-Public-private joint investment semiconductor R&D program(K-CHIPS) to foster high-quality human resources) ("RS-2023-00235634", Development of high speed/low power/high reliability 2-terminal field-free SOT-MRAM) funded By the Ministry of Trade, Industry & Energy (MOTIE, Korea)( 1415187787)

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[2] C Back, V Cros et al., J. phys. D. Appl. phys. 53, 363001 (2020).
[3] Aranda A.R. et al. Journal of Magnetism and Magnetic Materials, 465, 471-479 (2018).
[4] Mouad F. et al. Physics Letters A, 384(13), 126260 (2020).

Figure 1