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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Systems and Implementation: Integrating Unmanned Aircraft Systems into Physical Protection Systems at Fixed Sites and During Transportation

Physical protection systems, and response forces in particular, are designed to prevent an adversary from successfully completing a malevolent act against a facility or transport operations. Timely detection and assessment of any potential adversary action against a target is an essential element of materials security. The timely detection and assessment must then be followed-up by a capable and timely response that might be enhanced with the additional situational awareness provided by unmanned aircraft systems (UAS). The United States Department of Energy’s National Nuclear Security Administration Office of International Nuclear Security has been exploring capabilities provided by UAS to support response force operations within the physical protection system. UAS have the potential to provide response force commanders and operators with situational awareness in assessing adversary locations and actions as well as the locations of responders. UAS may be utilized for area searches ahead of responder pathways to identify potential threats and to provide situational awareness of areas not normally covered by cameras (such as areas outside the fence line outside at fixed facilities). In addition, UAS can provide real-time information to transportation convoy teams that pass through constantly changing public access environments. This paper will provide operational recommendations to be addressed when integrating UAS into existing physical protection systems at fixed sites and during transport. Recommendations will include aspects of the following: needs analysis; tactics and techniques to support detection and assessment as well as response force deployment; remote pilot selection, qualifications, training, and currency; UAS selection criteria; UAS laws and regulations; possible cost sharing with other facility operations; and on-scene emergency management.

Stockwell, Brandon↗
DOE OSTI2021

Unraveling Site Selective Magnetic Properties of Cobalt Sites in Critical Elements Lean RE(TM)5 Magnet Materials

We report here our discovery of crystallographic and interstitial sites and onsite electron correlation propelled intrinsic and derived permanent magnetic properties of critical elements lean RE(TM) 5 (RE = La, Ce and TM = Fe, Co) magnet materials. A full potential linearized augmented plane wave (FP-LAPW) method within the local density approximation (LDA) is used to investigate and analyze the electronic structure and magnetism of these RE(TM) 5 type structures. To better correlate the experimental results, the effective Coulomb (U) and exchange (J) interactions (Hubbard parameters) are crucial at the transition metal sites. Results show that the main propeller of magnetic anisotropy in these compounds is the cobalt atoms at the 2c sites not the 3g sites. This site-specific property and site preference energetics are used to replace 3g sites with non-critical elements such as iron that exhibits a larger magnetic moment. Based on this strategic replacement, we predict two new compounds that have a larger hardness parameter with a relatively large energy product due to the atomic dilution caused by interstitial addition of nitrogen in the compounds: CeCo 2 Fe 3 N 2 and LaCo 2 Fe 3 N 2 .

Rare-earths↗
DOE OSTI2023

Electrocatalyst for water electrolysis

A cathode is provided for electrolysis of water wherein the cathode material comprises a multi-principal element, transition metal dichalcogenide material that has four or more chemical elements and that is a single phase, solid solution. The pristine cathode material does not contain platinum as a principal (major) component. However, a cathode comprising a transition metal dichalcogenide having platinum (Pt) nanosized islands or precipitates disposed thereon is also provided.

Balema, Viktor↗
DOE OSTI2022

Modeling deformation and failure in AlSi-polyester abradable sealcoating material using microstructure-based finite element simulation

A plasma-sprayed aluminum-silicon (AlSi)/polyester coating is applied in modern gas turbine engines as an abradable sealcoating to maintain tight clearances between the rotating blades and the static casing. While running the engine, the rotating blades “rub” with the abradable coating, which results in extreme strain rate (up to 10 6 ) dynamics and a high-temperature environment. Due to the difficulty of collecting direct measurements, predictive computational models are important for analyzing the deformation and failure of the abradable material, to help meet the design target of avoiding damage to the blade tip and maintaining high fuel efficiency. In this research, a microstructure-based finite element (FE) computational model was developed to capture the complex mechanical behavior of the AlSi/polyester microstructure. The model is based on a virtual representative-volume-element (RVE) of a metal-polymer microstructure, reconstructed from x-ray computed tomography. It models the plastic deformation of, and damage to, each AlSi and polyester constituents, as well as the failure at their interface. The model was calibrated and validated with uniaxial tension and compression experiments, conducted at two temperatures (298 K and 533 K) at an applied strain rate of 10 3 - 10 4 s -1 . The material exhibited strongly asymmetric tension-compression behavior and a sensitivity to temperature, which was well captured by the model. The model was further applied to investigate changes in mechanical behavior due to variations in constituents’ volume fractions, which provides guidance to the microstructural design of AlSi/polyester abradable materials. The model is expected to facilitate the development of improved abradable materials by bypassing the conventional trial-and-error approach and extensive testing requirements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

A layered solid finite element formulation with interlaminar enhanced displacements for the modeling of laminated composite structures

Accurate modeling of layered composite structures often requires the use of detailed finite element models which can sufficiently resolve the kinematics and material behavior within each layer of the composite. However, individually discretizing each material layer into finite elements presents a prohibitive computational expensive given the large number of thin layers comprising some laminated composites. To address these challenges, an 8-node layered solid hexahedral finite element is formulated with the aim of striking an appropriate balance between efficiency and fidelity. The element is discretized into an arbitrary number of distinct material layers, and employs reduced in-plane integration within each layer. The chosen reduced integration scheme is supplemented by a novel physical stabilization approach which includes layerwise enhancements to mitigate various forms of locking phenomena. The proposed framework additionally supports the inclusion of interlaminar enhanced displacements to better represent the kinematics of general layered composite materials. Finally, the described element formulation has been implemented in the ParaDyn finite element code, and its efficacy for modeling laminated composite structures is demonstrated on a variety of verification problems.

42 ENGINEERING↗
DOE OSTI2024

Software Quality Assurance Plan ANSYS LSDYNA Version 2023R1

ANSYS Inc. develops and markets engineering simulation software and services used in the aerospace, automotive, manufacturing, electronics, biomedical, energy, defense, and many other industries. ANSYS is dedicated to engineering simulation and is the world’s leading software provider. ANSYS was founded in 1970 and is headquartered in Canonsburg, Pennsylvania. ANSYS provides an engineering analysis tool combining structural, thermal, computational fluid dynamics, acoustic and electromagnetic simulation capabilities. ANSYS LS-DYNA is the most used explicit simulation program capable of simulating the response of materials to short periods of severe loading. Its many elements, contact formulations, material models, and other controls can be used to simulate complex models with control over all the details of the problem. ANSYS LS-DYNA has a vast array of capabilities to simulate extreme deformation problems using its explicit solver. Engineers can tackle simulations involving material failure and look at how the failure progresses through a part or through a system. Models with large amounts of parts or surfaces interacting with each other are also easily handled, and the interactions and load passing between complex behaviors are modeled accurately. Using computers with higher numbers of CPU cores can drastically reduce solution times. In addition, many consulting firms and hundreds of universities use ANSYS for analysis, research, and educational purposes. ANSYS is recognized worldwide as one of the most widely used and capable programs of its type. ANSYS has successfully passed over 100 customer quality system audits against American Society of Mechanical Engineers (ASME) NQA-1 and 10 CFR Part 50, Appendix B, since the company was founded, over 60 of which have been since 1997. ANSYS has successfully passed over 100 International Organization for Standardization (ISO) 9001 assessments. ANSYS design analysis software is the first created within a quality system with ISO 9001 certification, which is the internationally accepted quality standard. Product development, testing, maintenance, and support processes also meet the US Nuclear Regulatory Commission’s (NRC’s) quality requirements, as they have for nearly four decades. ANSYS staff perform more than 60,000 software verification tests before releasing each new product. ASME NQA-1-2012 (Subpart 2.7 is specific to software) is the industry- and NRC-accepted approach (consensus standard) for meeting 10 CFR Part 50, Appendix B, requirements.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Expanding the Boundaries of Transuranium Chemistry

During the last several Heavy Elements Chemistry grant cycles under award(s): DE-FG02-13ER16414, we have published nearly 90 research articles (see bibliography) in 25 peer-reviewed journals. Additionally, this funding has resulted in several review articles. Together, these publications have already reached well over 4500 citations. These research articles have introduced several hundreds of new crystallographically authenticated f-element compounds and materials and have greatly affected the field of Heavy Elements Chemistry. Concentrating on the heaviest elements that can be studied on the milligram scale, the transplutonium elements are the focus of nearly 30 of these manuscripts containing results such as the first single crystal structure of a berkelium compound and californium presenting itself as an additional transition point in the actinide series.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

Castable high temperature nickel-rare earth element alloys

A product includes a material having: nickel and at least one rare earth element. The at least one rare earth element is present in the material in a weight percentage in a range of about 2% to about 20% relative to a total weight of the material. A method includes forming a material comprising an alloy of nickel and at least one rare earth element. The at least one rare earth element is present in the material in a weight percentage in a range of about 2% to about 20% relative to a total weight of the material.

McCall, Scott K.↗
DOE OSTI2025

Atomate2: modular workflows for materials science

High-throughput density functional theory (DFT) calculations have become a vital element of computational materials science, enabling materials screening, property database generation, and training of “universal” machine learning models. While several software frameworks have emerged to support these computational efforts, new developments such as machine learned force fields have increased demands for more flexible and programmable workflow solutions. This manuscript introduces atomate2, a comprehensive evolution of our original atomate framework, designed to address existing limitations in computational materials research infrastructure. Key features include the support for multiple electronic structure packages and interoperability between them, along with generalizable workflows that can be written in an abstract form irrespective of the DFT package or machine learning force field used within them. Our hope is that atomate2's improved usability and extensibility can reduce technical barriers for high-throughput research workflows and facilitate the rapid adoption of emerging methods in computational material science.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Quantitative elemental imaging in eukaryotic algae

Abstract All organisms, fundamentally, are made from the same raw material, namely the elements of the periodic table. Biochemical diversity is achieved by how these elements are utilized, for what purpose, and in which physical location. Determining elemental distributions, especially those of trace elements that facilitate metabolism as cofactors in the active centers of essential enzymes, can determine the state of metabolism, the nutritional status, or the developmental stage of an organism. Photosynthetic eukaryotes, especially algae, are excellent subjects for quantitative analysis of elemental distribution. These microbes utilize unique metabolic pathways that require various trace nutrients at their core to enable their operation. Photosynthetic microbes also have important environmental roles as primary producers in habitats with limited nutrient supplies or toxin contaminations. Accordingly, photosynthetic eukaryotes are of great interest for biotechnological exploitation, carbon sequestration, and bioremediation, with many of the applications involving various trace elements and consequently affecting their quota and intracellular distribution. A number of diverse applications were developed for elemental imaging, allowing subcellular resolution, with X-ray fluorescence microscopy (XFM, XRF) being at the forefront, enabling quantitative descriptions of intact cells in a non-destructive method. This Tutorial Review summarizes the workflow of a quantitative, single-cell elemental distribution analysis of a eukaryotic alga using XFM.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Robust Atomic-Resolution Imaging of Lithium in Battery Materials by Center-of-Mass Scanning Transmission Electron Microscopy

The performance of energy storage materials is often governed by their structure at the atomic scale. Conventional electron microscopy can provide detailed information about materials at these length scales, but direct imaging of light elements such as lithium presents a challenge. While several recent techniques allow lithium columns to be distinguished, these typically either involve complex contrast mechanisms that make image interpretation difficult or require significant expertise to perform. In this work, we demonstrate how center-of-mass scanning transmission electron microscopy (CoM-STEM) provides an enhanced ability for simultaneous imaging of lithium and heavier element columns in lithium ion conductors. Through a combination of experiments and multislice electron scattering calculations, we show that CoM-STEM is straightforward to perform and produces directly interpretable contrast for thin samples, while being more robust to variations in experimental parameters than previously demonstrated techniques. As a result, CoM-STEM is positioned to become a reliable and facile method for directly probing all elements within energy storage materials at the atomic scale.

25 ENERGY STORAGE↗
DOE OSTI2023

Recovery of critical elements from end-of-life lithium ion batteries with supported membrane solvent extraction

Single-stage and multi-stage systems and methods for the recovery of critical elements in substantially pure form from lithium ion batteries are provided. The systems and methods include supported membrane solvent extraction using an immobilized organic phase within the pores of permeable hollow fibers. The permeable hollow fibers are contacted by a feed solution on one side, and a strip solution on another side, to provide the simultaneous extraction and stripping of elements from dissolved lithium ion cathode materials, while rejecting other elements from the feed solution. The single- and multi-stage systems and methods can selectively recover cobalt, manganese, nickel, lithium, aluminum and other elements from spent battery cathodes and are not limited by equilibrium constraints as compared to traditional solvent extraction processes.

Bhave, Ramesh R.↗
DOE OSTI2021

Modelling the development of capillary pressure in freshly 3D-printed concrete elements

3D concrete printing is a promising technology recently developed to automate construction. Since no formwork is used in this technology to support and protect fresh concrete, there are two aspects which considerably accelerate the development of capillary pressure in 3D-printed concrete in comparison to conventionally placed concrete: i) high stiffness of 3D-printed needed to provide sufficient buildability, and ii) very early and fast evaporation of pore water. Accelerated development of capillary pressure may lead to severe plastic shrinkage cracking in 3D-printed elements and, hence, need to be mitigated. This investigation aims at providing a poromechanical model for capillary pressure development in 3D-printed elements. To simulate the development of capillary pressure and plastic shrinkage, environmental factors, material properties, and element geometry need to be considered as a whole. The model inputs – coefficient of permeability, static bulk modulus, air entry pressure and chemical shrinkage rate – were determined experimentally. The model was validated for two fine-grained concretes. Both 3D-printed materials yielded faster capillary pressure increase in comparison to cast concrete, while partial substitution of cement with silica fume further accelerated the capillary pressure development. Furthermore, due to the lower permeability of the mixture containing silica fume, the gradient of capillary pressure between 3D-printed layers increased, as did the gradient of plastic shrinkage.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Focused Ion Beam Tomography of Alloy 617 Corroded in Molten Chloride Salt

Materials qualification of reactor structural materials is a critical step in rapid implementation of advanced nuclear reactor technologies, particularly to assess the corrosion performance in these designs. Accelerated qualification of reactor structural materials requires incorporating powerful computational toolsets, such as phase field modelling in the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework, to predict the evolution of structural materials due to corrosion. Accordingly, computational toolsets will require experimental data generated at appropriate length scales to validate accuracy. Focused ion beam (FIB) provides a high degree of control over manipulation of materials for analytical purposes, including capturing data on the evolution in the microstructure and elemental composition of materials at the mesoscale, an appropriate length scale for phase field modelling of intergranular diffusion phenomena using the MOOSE framework. For instance, the FEI Helios G4 UX dual beam plasma FIB microscope at the Irradiated Materials Characterization Laboratory (IMCL) is capable of backscatter diffraction (EBSD) and energy-dispersive x-ray spectroscopy (EDS) documenting the evolution in the microstructure and elemental composition, respectively. The Helios can perform EDS and EBSD three-dimensionally (3D) using tomography, which is then combined using different software packages to visualize 3D volumes correlating elemental composition to microstructural data. The purpose of this investigation was to develop a streamlined characterization and data processing workflow for 3D tomography studies on the FEI Helios G4 plasma FIB. The investigation is segmented into three parts: 1) Optimizing the data collection workflow, 2) identifying appropriate data processing and visualization software (i.e. DREAM.3D, MIPAR, and VGStudioMax), and 3) establishing an infrastructure for public release. The optimization of the data collection workflow is in collaboration with members of the U220 department to setup formal training on the tomography operation of the G4, through ThermoFisher Scientific, and exploring DREAM.3D, MIPAR, and VGStudioMax data processing/visualization software packages. VGStudioMax currently demonstrates the most promise for future use. Optimization of the data collection and processing workflow is still ongoing. A collaboration with INL High Performance Computing (HPC) established an open-source license for expediting the public release of FIB tomography datasets through HPC. FIB tomography data generated by the G4 will provide comprehensive data for validating 3D phase field mesoscale modelling tools within the MOOSE framework for accelerated qualification of reactor structural materials.

Copeland-Johnson, Trishelle↗
DOE OSTI2021

Simulation of dynamic crystal plasticity with a Lagrangian discontinuous Galerkin hydrodynamic method

Here we present a new Lagrangian modal discontinuous Galerkin (DG) hydrodynamic method that supports a dynamic dislocation based crystal plasticity model for simulating the mechanical behavior of crystallographic materials, both single crystal and polycrystalline, under dynamic conditions. A modal DG approach is used to evolve fields relevant to conservation laws. These fields are approximated by Taylor series polynomials of varying degree. These polynomials describe macro-scale hydrodynamic behavior while their evolution is determined by evaluating the dynamic crystal plasticity model at material points within the element. The dynamic crystal plasticity model is sensitive to the time increment size, with too large of time increments leading to instability in the model. To mitigate this, the temporal evolution of the dynamic crystal plasticity model is achieved with the combination of a sub-incrementing scheme with Heun’s third-order time integration scheme, which is also used to temporally evolve the governing equations. The implementation of the dynamic crystal plasticity model within the DG framework is tested using a 2D approximation of the Taylor impact test with a single crystal material, using quadratic elements that have faces that can bend. In addition to the standard continuous material modeling, we propose a new simulation method that would represent the heterogeneous behavior of polycrystalline microstructures within an element by varying the position and material properties of the material points within the element. This method is demonstrated using random orientation distributions on materials points that are arranged in both structured and random configurations.

42 ENGINEERING↗
DOE OSTI2020

Sorption of rare-earth elements onto a ligand-associated media for pH-dependent extraction and recovery of critical materials

Toward recovering rare-earth elements, we prepared a solid-phase media that binds and elutes metals for extraction and enrichment. We report the synthesis and methodology for a solid-phase media that exhibits pH-dependent binding of aqueous rare-earth elements. The media shows pH-dependent binding of Nd III and retains efficiency over at least six cycles of binding and elution. Mixed solutions of rare-earth elements demonstrated a preference for mid and heavy rare-earth elements based on thermodynamic binding preferences of the ligand, and selectivity for rare-earth elements over iron and aluminum were observed with coal fly ash leachate. In conclusion, we expect this new recovery method to be a significant step towards aqueous-based extraction and enrichment of critically important rare-earth elements.

01 COAL, LIGNITE, AND PEAT↗