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DOE OSTI2024

Understanding and Tuning Magnetism in Layered Ising‐Type Antiferromagnet FePSe 3 for Potential 2D Magnet

Abstract Recent developments in 2D magnetic materials have motivated the search for new van der Waals magnetic materials, especially Ising‐type magnets with strong magnetic anisotropy. Fe‐based M P X 3 ( M = transition metal, X = chalcogen) compounds such as FePS 3 and FePSe 3 both exhibit an Ising‐type magnetic order, but FePSe 3 receives much less attention compared to FePS 3 . This work focuses on establishing the strategy to engineer magnetic anisotropy and exchange interactions in this less‐explored compound. Through chalcogen and metal substitutions, the magnetic anisotropy is found to be immune against S substitution for Se whereas tunable only with heavy Mn substitution for Fe. In particular, Mn substitution leads to a continuous rotation of magnetic moments from the out‐of‐plane direction toward the in‐plane. Furthermore, the magnetic ordering temperature displays non‐monotonic doping dependence for both chalcogen and metal substitutions but due to different mechanisms. These findings provide deeper insight into the Ising‐type magnetism in this important van der Waals material, shedding light on the study of other Ising‐type magnetic systems as well as discovering novel 2D magnets for potential applications in spintronics.

2D magnet↗

DOE OSTI2022

Interlayer spacing in pillared and grafted MCM-22 type silicas: density functional theory analysis versus experiment

Pillaring of synthetic layered crystalline silicates and aluminosilicates provides a strategy to enhance their adsorption and separation performance, and can facilitate the understanding of such behavior in more complex natural clays. In this study, we perform the first-principles density functional theory calculations for the pillaring of the pure silica polymorph of an MCM-22 type molecular sieve. Starting with a precursor material MCM-22P with fully hydroxylated layers, a pillaring agent, (EtO) 3 SiR, can react with hydroxyl groups (–OH) on adjacent internal surfaces, 2(–OH) + (EtO) 3 SiR + H 2 O → (–O) 2 SiOHR + 3EtOH, to form a pillar bridging these surfaces, or with a single hydroxyl, –OH + (EtO) 3 SiR + 2H 2 O → (–O)Si(OH) 2 R + 3EtOH, grafting to one surface. For computational efficiency, we replace the experimental organic ligand, R, by a methyl group. We find that the interlayer spacing in MCM-22 is reduced by 2.66 Å relative to weakly bound layers in the precursor MCM-22P. Including (–O) 2 SiR bridges for 50% (100%) of the hydroxyl sites in MCM-22P increases the interlayer spacing relative to MCM-22 by 2.52 Å (2.46 Å). For comparison, we also analyze the system where all –OH groups in MCM-22P are replaced by non-bridging grafted (–O)Si(OH) 2 R which results in a smaller interlayer spacing expansion of 2.17 Å relative to MCM-22. Our results for the interlayer spacing in the pillared materials are compatible with experimental observations for a similar MCM-22 type material with low Al content (Si : Al = 51 : 1) of an expansion relative to MCM-22 of roughly 2.8 Å and 2.5 Å from our x-ray diffraction and scanning transmission electron microscopy analyses, respectively. The latter analysis reveals significant variation in individual layer spacings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Data for training and testing radiation detection algorithms in an urban environment

The detection, identification, and localization of illicit nuclear materials in urban environments is of utmost importance for national security. Most often, the process of performing these operations consists of a team of trained individuals equipped with radiation detection devices that have built-in algorithms to alert the user to the presence nuclear material and, if possible, to identify the type of nuclear material present. To encourage the development of new detection, radioisotope identification, and source localization algorithms, a dataset consisting of realistic Monte Carlo-simulated radiation detection data from a 2 in. × 4 in. × 16 in. NaI(Tl) scintillation detector moving through a simulated urban environment based on Knoxville, Tennessee, was developed and made public in the form of a Topcoder competition. The methodology used to create this dataset has been verified using experimental data collected at the Fort Indiantown Gap National Guard facility. Realistic signals from special nuclear material and industrial and medical sources are included in the data for developing and testing algorithms in a dynamic real-world background.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2022

Lithium Ion Cathode Materials Prepared Using Glycerol as Solvent and Reactant

Two different types of cathode materials were prepared using glycerol as a solvent and reactant. The LiMn1/3Ni1/3Co1/3O2 layered oxide cathode material was successfully synthesized with a shorter time of heat treatment of 8hr at 900°C. An appreciated capacity retention of 83.7% after 100 cycles with an initial discharge capacity of 177.1 mAh/g at 0.1C (discharge rate) has been achieved. Another cathode material with the formula of Li1.2 Mn0.51Ni0.145+xCo0.145-xO2 (x=0 (LR2), 0.0725 (LR1)), as a Li-rich cathode material, has been also successfully synthesized using glycerol. It was shown that LR1 discharge capacity was increased from 185 to 213 mAh/g after 20 cycles and ended up with 194.9 mAh/g after 60 cycles at 0.1C (discharge rate). This material shows an exceptional discharge capacity retention, lower toxic cobalt component, and lower production cost comparing with other Li-rich cathode materials. Detailed results of powder material synthesis, characterization, and battery testing will be presented to demonstrate that glycerol as a green solvent in the synthesis of battery materials.

25 ENERGY STORAGE↗

DOE OSTI2020

Complete Documentation of Applicable Regulations and Regulatory Authority for Transportation

This report fulfills the M4 milestone M4MR-20PN0303023, “Complete Documentation of Applicable Regulations and Regulatory Authority for Transportation. Microreactors are very small nuclear reactors with a power output of 20MWe or less and are designed to be factory-built, modular in nature, and highly portable. The objective of this report is to identify and document applicable regulations, the appropriate regulatory authority, and the associated framework for microreactor transport. Sections 2 and 3 of this report summarize U.S. Department of Transportation (DOT) and NRC regulations related to the transportation of Class 7 (radioactive) materials. These sections concentrate on the transport of fissile material packages and Type B packages, which would be most applicable to the transport of a microreactor before and after irradiation. Section 4 summarizes DOE hazardous and radioactive material transportation regulations. Section 5 summarizes U.S. Coast Guard regulations related to the transport of radioactive material. Section 6 discusses state requirements for the permitting of oversize and/or overweight truck shipments. Section 7 presents detailed schedules of requirements for transporting fissile material packages and Type B packages based on NRC and DOT regulations. The schedules are presented in a two-column format, the right column is the regulatory requirement and the left column is the citation of the regulation in which the requirement is found.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Computational scanning tunneling microscope image database

We introduce the systematic database of scanning tunneling microscope (STM) images obtained using density functional theory (DFT) for two-dimensional (2D) materials, calculated using the Tersoff-Hamann method. It currently contains data for 716 exfoliable 2D materials. Examples of the five possible Bravais lattice types for 2D materials and their Fourier-transforms are discussed. All the computational STM images generated in this work are made available on the JARVIS-STM website ( https://jarvis.nist.gov/jarvisstm ). We find excellent qualitative agreement between the computational and experimental STM images for selected materials. As a first example application of this database, we train a convolution neural network model to identify the Bravais lattice from the STM images. We believe the model can aid high-throughput experimental data analysis. These computational STM images can directly aid the identification of phases, analyzing defects and lattice-distortions in experimental STM images, as well as be incorporated in the autonomous experiment workflows.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Methods for Estimating Hydrogen Fuel Tank Characteristics

The pressure vessels needed to store hydrogen for next-generation hydrogen fuel cell vehicles are expected to be a substantial portion of the total system mass, volume, and cost. Gravimetric capacity, volumetric capacity, and cost per kilogram of usable hydrogen are key performance metrics that the U.S. Department of Energy (DOE) uses to determine the viability of hydrogen fuel cell systems. Research and development related to hydrogen storage systems covers a wide range of potential operating conditions, from cryogenic temperatures to high temperatures (above ambient) and low pressure to high pressure. Researchers at PNNL have developed methods for estimating these key pressure vessel characteristics to support on-board hydrogen storage system design and performance evaluation and to support decision-making about DOE hydrogen storage system research investments. This article describes the pressure tank estimation methodology that has been used as a stand-alone calculation and has been incorporated into larger system evaluation tools. The methodology estimates the geometry, mass, and material cost of type I, type III, and type IV pressure vessels based on operating pressure and material strength at the system's operating temperature, using classical thin-wall and thick-wall pressure vessel stress calculations. The geometry, mass, and material cost requirements of the pressure vessel have significant impacts on the total system performance. For example, hydrogen storage materials that can separately achieve a very high hydrogen density can be deemed impractical for use in fuel cell vehicle hydrogen storage systems because the pressure tank containing them is too large, heavy, or expensive. This article describes the design philosophy and analytical process of the tank characteristic estimation methodology, which has been implemented in spreadsheet calculation tools and system-level analysis tools used by DOE researchers. Each of the three tank types (type I, type III, and type IV) uses a different analysis methodology with some common elements. This article also provides examples of implementing the methodology to perform parametric studies of all three pressure vessel types. The goal of this article is to present the methodology in sufficient detail so it can be implemented in other hydrogen fuel cell vehicle design and analysis tools.

42 ENGINEERING↗

DOE OSTI2022

Identifying the Signatures of Intermolecular Interactions in Blends of PM6 with Y6 and N4 Using Absorption Spectroscopy

Abstract In organic solar cells, the resulting device efficiency depends strongly on the local morphology and intermolecular interactions of the blend film. Optical spectroscopy was used to identify the spectral signatures of interacting chromophores in blend films of the donor polymer PM6 with two state‐of‐the‐art nonfullerene acceptors, Y6 and N4, which differ merely in the branching point of the side chain. From temperature‐dependent absorption and luminescence spectroscopy in solution, it is inferred that both acceptor materials form two types of aggregates that differ in their interaction energy. Y6 forms an aggregate with a predominant J‐type character in solution, while for N4 molecules the interaction is predominantly in a H‐like manner in solution and freshly spin‐cast film, yet the molecules reorient with respect to each other with time or thermal annealing to adopt a more J‐type interaction. The different aggregation behavior of the acceptor materials is also reflected in the blend films and accounts for the different solar cell efficiencies reported with the two blends.

Kroh, Daniel↗

DOE OSTI2022

Anisotropic Thermal Conductivity of Inkjet-Printed 2D Crystal Films: Role of the Microstructure and Interfaces

Two-dimensional (2D) materials are uniquely suited for highly anisotropic thermal transport, which is important in thermoelectrics, thermal barrier coatings, and heat spreaders. Solution-processed 2D materials are attractive for simple, low-cost, and large-scale fabrication of devices on, virtually, any substrate. However, to date, there are only few reports with contrasting results on the thermal conductivity of graphene films, while thermal transport has been hardly measured for other types of solution-processed 2D material films. In this work, inkjet-printed graphene, h-BN and MoS2 films are demonstrated with thermal conductivities of ∼10 Wm−1K−1 and ∼0.3 Wm−1K−1 along and across the basal plane, respectively, giving rise to an anisotropy of ∼30, hardly dependent on the material type and annealing treatment. First-principles calculations indicate that portion of the phonon spectrum is cut-off by the quality of the thermal contact for transport along the plane, yet the ultra-low conductivity across the plane is associated with high-transmissivity interfaces. These findings can drive the design of highly anisotropic 2D material films for heat management applications.

2D materials↗

DOE OSTI2021

Removing or preventing dry etch-induced damage in Al/In/GaN films by photoelectrochemical etching

A method comprises providing a substrate comprising an n-type Al/In/GaN semiconductor material. A surface of the substrate is dry-etched to form a trench therein and cause dry-etch damage to remain on the surface. The surface of the substrate is immersed in an electrolyte solution and illuminated with above bandgap light having a wavelength that generates electron-hole pairs in the n-type Al/In/GaN semiconductor material, thereby photoelectrochemically etching the surface to remove at least a portion of the dry-etch damage.

Monavarian, Morteza↗

DOE OSTI2023

Removing or preventing dry etch-induced damage in Al/In/GaN films by photoelectrochemical etching

Monavarian, Morteza↗

DOE OSTI2020

Revealing Reaction Pathways of Collective Substituted Iron Fluoride Electrode for Lithium Ion Batteries

Metal fluorides present a high redox potential among the conversion-type compounds, which make them specially work as cathode materials of lithium ion batteries. To mitigate the notorious cycling instability of conversion-type materials, substitutions of anion and cation have been proposed but the role of foreign elements in reaction pathway is not fully evaluated. In this work, we explored the lithiation pathway of a rutile-Fe 0.9 Co 0.1 OF cathode with multimodal analysis, including ex situ and in situ transmission electron microscopy and synchrotron X-ray techniques. Our work revealed a prolonged intercalation–extrusion–cation disordering process during phase transformations from the rutile phase to rocksalt phase, which microscopically corresponds to topotactic rearrangement of Fe/Co–O/F octahedra. During this process, the diffusion channels of lithium transformed from 3D to 2D while the corner-sharing octahedron changed to edge-sharing octahedron. DFT calculations indicate that the Co and O cosubstitution of the Fe 0.9 Co 0.1 OF cathode can improve its structural stability by stabilizing the thermodynamic semistable phases and reducing the thermodynamic potentials. We anticipate that our study will inspire further explorations on untraditional intercalation systems for secondary battery applications.

25 ENERGY STORAGE↗

DOE OSTI2024

Electrochemical and Chemical Reactivities of Titanium Oxide-Based Materials with a Chloroaluminate Ionic Liquid Electrolyte for Aluminum Batteries

Here, by selecting three different types of electrode materials, we intended to better understand the Al 3+ intercalation chemistry of titanium oxide-based frameworks with an acidic chloroaluminate electrolyte. In agreement with previous reports, we confirmed that the native interstitial sites of anatase TiO 2 are less prone to accommodate Al 3 + than Li + or Na + ions, while introducing cationic vacancies largely increases the electrochemical storage capacity. Upon the first cycle, the highest reversible capacity, up to 277 mAh/g, was obtained for a hydrated layered structure featuring cationic vacancies. Total scattering data showed that the insertion of Al 3+ ions induced a strong distortion of the framework. In addition, combined 27 Al MAS NMR and DFT calculations revealed that in oxy-hydroxylated vacant sites, the coordination mode of Al 3+ ions depends on the arrangement of anions around vacancies inducing the occurrence of 4-, 5-, and 6-fold coordination modes. Further cycling experiments revealed a progressive capacity fading for all electrode materials. Using cyclic voltammetry on the used electrolyte, we evidenced that a partial dissolution has occurred, which is more pronounced for the layered hydrate compound, and that solubilized species are electrochemically active, giving rise to specific signatures in both CVs and galvanostatic experiments. Raman spectroscopy enabled us to characterize these species, which are derived from the Ti-Cl system. The solubilized species, however, eventually precipitated, as shown by a purple deposit observed on the separator and tentatively assigned to TiCl 3 , known to be insoluble in this medium. By providing further information on the Al 3+ intercalation chemistry and a better understanding of the electrochemical and chemical reactivities of electrode materials, this work will enable progress to be made in the development of aluminum-ion batteries.

Al3+-ion insertion chemistry↗

DOE OSTI2022

Designing Cladded Components for High Temperature Nuclear Service: Part I—Analysis Methods

Use of corrosion-resistant cladding can greatly extend the design life of structural components in many advanced reactor systems. However, there are currently no ASME design rules for cladded components to guard against creep-fatigue failure and ratcheting strain accumulation in elevated temperature nuclear service. This paper, presented in two parts, addresses this gap by proposing a design strategy for cladded components that do not require long-term testing of clad materials. The proposed approach relies on approximate design analysis methods for two types of clad materials—a soft clad that creeps much faster than and has lower yield stress than the class A base material and a hard clad that creeps much slower than and has higher yield stress than the class A base material. Part I discusses the approximate analysis strategies for the clad materials—treat a soft clad as perfectly compliant and a hard clad as linear elastic—and Part II develops a complete set of design rules for each of the two types of cladded components. In conclusion, finite element analyses of representative high temperature reactor components show that the proposed design analysis methods can bound the design quantities in soft cladded components and approximate the design quantities in hard cladded components.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

An ICME Modeling Framework for Metal Matrix Composites Focusing on Ultrahigh Temperature Matrix Material and Tungsten Carbide Reinforcement Particulate (Final CRADA Report)

Ultra High Temperature Metal Matrix Composites (UHT-MMCs) are of interest to the due to their potential defense and aerospace applications. These materials consist of a metal matrix reinforced with a stiff ceramic or cermet. Based on a preliminary literature survey, this project will focused on a pure titanium (Ti) matrix reinforced with tungsten carbide-cobalt (WC-Co). UHT-MMC technology is still at a nascent stage of development and requires extensive experimental work to optimize the structure and resulting material properties of a particular UHT-MMC material system. An accurate and complete high-performance computing (HPC) model of the Ti/WC-Co material system could greatly accelerate the development and deployment Ti/WC-Co materials by connecting processing parameters to material properties. This type of model could then be used in an integrated computational materials engineering approach to optimize the material structure to achieve a targeted level of performance.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Polyanion-type iron-based sulfate cathode materials: From fundamental research to industrialization

Sodium-ion batteries (SIBs) with the merits of abundant sodium resources and low cost are considered significant supplements to lithium-ion batteries in large-scale energy storage systems. Among the discovered cathode materials for SIBs, iron-based sulfate materials have attracted widespread attention due to their high operating voltage, superior structural stability, and high safety. Here, in this review, we summarize the research achievements of iron-based sulfate cathode materials in fundamental research, as well as provide a comprehensive overview of its industrialization progress for the first time. Meanwhile, effective modification strategies (including morphology design, hybridization with carbon materials, and construction of heterostructure) and further research directions to boost the sodium storage performance of iron-based sulfate cathode materials are also proposed. This review can provide valuable guidance for developing high-performance iron-based sulfate cathode materials for practical application.

cathode materials↗

DOE OSTI2020

Elastic Single-Ion Conducting Polymer Electrolytes: Toward a Versatile Approach for Intrinsically Stretchable Functional Polymers

Fabrication of stretchable functional polymeric materials usually relies on the physical adhesion between functional components and elastic polymers, while the interfacial resistance is a potential problem. Herein, a versatile approach on the molecular-level intrinsically stretchable polymer materials with defined functionality is reported. The single-ion conducting polymer electrolytes (SICPEs) were employed to demonstrate the proposed concept along with its potential application in stretchable batteries/electronics with improved energy efficiency and prolonged cell lifetime. The obtained membranes exhibit 88–252% elongation before breaking, and the mechanical properties are well adjustable. The galvanostatic test of the assembled cells using the obtained SICPE membrane exhibited a good cycling performance with a capacity retention of 81.5% after 100 cycles. The applicability of a proposed molecular-level design for intrinsically stretchable polymer materials is further demonstrated in other types of stretchable functional materials, including poly(vinylcarbazole)-based semiconducting polymers and poly(ethylene glycol)-based gas separation membranes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Alternative Materials Literature Review: A Review of Alternative Materials for Xenon Capture in Comparison to AgZ-PAN

A collaborative literature review between Idaho National Laboratory (INL) and Pacific National Laboratory (PNNL) was conducted to research alternative metals/materials for xenon adsorption in gaseous effluents generated from used nuclear fuel (UNF) reprocessing. The review was conducted to research sorbents that could outperform silver mordenite (AgZ) at ambient temperature. The use of silver requires complex and expensive waste disposal processes due to it being an RCRA metal, therefore alternative materials need to be researched and evaluated. The report details two different types of sorbent material: alternative zeolite materials and non-zeolite-based materials (i.e., MOFs, COFs, etc.). This report documents a brief history of the materials, what testing has been conducted on them, and what results suggest the possibility of outperforming the silver-based materials. Sorbent performance characteristics such as durability, capacity, and operating temperatures were evaluated. The simplicity of the sorbents was also evaluated, meaning how they are acquired (synthesized vs. naturally abundant). Recommendations were made for the most promising sorbents based on available research in the subject area and these recommended sorbents will be tested in the upcoming fiscal year. The recommended sorbents that are zeolite based are CHA zeolites, ZIF-69, and Na-ETS-10. The recommended sorbents that are non-zeolite based are SBMOF-1 and CC3.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗