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At least 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Summary: Nuclear Energy Critical Material Waste Reduction and Supply Chain Solutions Enabled by Advanced Manufacturing

In September 2020, the U.S. government issued an executive order to address the threat to the domestic supply chain from its reliance on critical minerals (CMs) from foreign competitors and to support the domestic mining and processing industry. A national strategy on CMs with impact on the U.S. Department of Energy’s (DOE’s) vision for 2021–2031 was developed. This vision embraces science and technology to re-establish U.S. competitiveness in the CM and material supply chains by (a) scientific innovation and technologies to ensure resilient and secure CMs and maintain a domestic material supply chain, (b) building a long-term minerals and materials innovation ecosystem to foster new capabilities to mitigate CM supply chain challenges, (c) increasing private sector adoption for sustaining the domestic CM supply chain, and (d) coordinating with international partners and federal agencies to diversify global supply chains and ensure the adoption of best practices for sustainable mining and processing (DOE 2021).

36 MATERIALS SCIENCE↗
DOE OSTI2025

Plumbene: a comprehensive review of theoretical and experimental advances

Plumbene, a two-dimensional (2D) material consisting of a single layer of lead (Pb) atoms in a honeycomb lattice, stands as a pioneering addition to the elemental 2D material family. Here, this comprehensive review encapsulates the theoretical predictions and experimental advancements that underscore its potential. With properties shaped by significant spin-orbit coupling and structural buckling, plumbene offers a playground for phenomena like the quantum spin Hall effect, superconductivity, and topological phase transitions. Despite promising theoretical insights, experimental realization has encountered challenges, primarily due to high reactivity of Pb and the need for precise fabrication conditions. This paper critically examines the electronic, thermal, mechanical, and topological attributes of plumbene, alongside synthesis methods, functionalization techniques, and substrate effects. It further proposes directions for addressing synthesis challenges and integrating plumbene into advanced technologies, particularly in electronic, spintronic, and quantum computing applications. This review aims to bridge the gap between theoretical potential and experimental progress, fostering a deeper understanding of this intriguing material.

2D materials↗
DOE OSTI2023

The Structure of Boron Monoxide

Boron monoxide (BO), prepared by the thermal condensation of tetrahydroxydiboron, was first reported in 1955; however, its structure could not be determined. With the recent attention on boron-based two-dimensional materials, such as borophene and hexagonal boron nitride, there is renewed interest in BO. A large number of stable BO structures have been computationally identified, but none are supported by experiments. The consensus is that the material likely forms a boroxine-based two-dimensional material. Herein, we apply advanced 11 B NMR experiments to determine the relative orientations of B(B)O 2 centers in BO. We find that the material is composed of D 2h -symmetric O 2 B–BO 2 units that organize to form larger B 4 O 2 rings. Further, powder diffraction experiments additionally reveal that these units organize to form two-dimensional layers with a random stacking pattern. This observation is in agreement with earlier density functional theory (DFT) studies that showed B 4 O 2 -based structures to be the most stable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Mirostructure Characterization of Friction Consolidated Copper-Nickel using a Machine Learning Approach: Developing Process to Microstructure Associations

Friction consolidation (FC) is a solid phase processing approach where discrete material forms such as powders, chips, nuggets, etc. are densified via shear deformation. The precursors are placed in a billet container and brought in contact with a rotating tool that applying the desirable amount of normal force. Under the combined action of the rotation and normal pressure, the discrete precursor is consolidated through porosity reduction and shear deformation. FC is increasingly being studied as an attractive approach to manufacturing fully dense parts from powder forms owing to its ability to mix, alloy and consolidate difficult-to-process precursors in minimal number of process steps. Material consolidation and deformation in shear consolidation processes have been studied extensively previously for different material combinations previously. However, despite the extensive research in this area, understanding of the mechanistic processes in pore consolidation, deformation-induced mixing and material solubility during FC is still evolving. Material development using solid phase processing approaches such as FC is often performed based on research experience/education, which can be biased. Conventional analysis and simulation tools in this area tend to be successful only when material thermodynamic pathways and microstructural evolution sequences resulting from processing are clearly defined or known. They are not as effective for emerging advanced manufacturing technologies where material evolution pathways are not well established. The ability to predict optimal process parameters based on material chemistry and bulk properties is essential to accelerate materials design and processing, as are an understanding of the relevant structure-processing-property relationships. These structure-processing-property-performance relationships are at the core of materials science research. Microstructure characterization provides the link to these four core areas, often through visualizing material microstructure using imaging techniques. However, linking microstructure image data (i.e., micrographs) to variables of interest (e.g., processing parameters, material chemistry) in a reproducible, generalizable, and quantitative manner is a significant challenge. Typically, quantitatively linking image data to processing history relies on significant domain knowledge and manual or subject matter expert (SME)-heuristic based image analysis. Such an approach to image analysis has the potential to be biased, inefficient, and difficult to replicate.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nature of innovations affecting photovoltaic system costs

Innovations improve technology costs through various kinds of engineering advancements, including changes to materials choices and device or process designs. Understanding how these innovations relate to cost change can reveal aspects of the process of technology evolution, yet developing such understanding is often not possible with a strictly quantitative approach due to data limitations. In this paper we develop a hybrid quantitative-qualitative framework for relating specific innovations to cost change by using the variables in a quantitative technology cost change model as an organizing principle. We demonstrate this framework by applying it to the cost decline in photovoltaic (PV) systems over the last five decades. This framework generates new understanding of a set of innovations that contributed to PV modules’ sustained cost decline and the more modest trends observed in balance-of-system (BOS) costs. The results show the great diversity of innovations that affected PV costs, drawing on wide-ranging fields of expertise within scientific research and practice. We find that there are differences in the characteristics of innovations that reduced the cost of PV modules compared to innovations influencing BOS costs. Numerous module innovations reduced costs by advancing manufacturing tools and processes that improved material quality. Many BOS innovations reduced costs through a combination of component design changes, integration, automation, digitalization, and standardization. Overall, most innovations in our sample affected PV hardware. However, some also target ‘soft technologies’ such as task durations through innovations like fast-track permitting, which require improved collaboration and process streamlining. This framework also provides insight into the nature of knowledge spillovers between technologies. Both module and BOS hardware innovations show the benefits of PV’s position within an ‘ecosystem’ of continuously advancing technologies in many industries, in particular semiconductors and electronics, and also point to the importance of public institutions for accelerating testing, permitting, and training.

14 SOLAR ENERGY↗
DOE OSTI2022

Toward Addressing the Challenge to Predict the Heat Capacities of RDX and HMX Energetic Materials

Availability of heat capacity as function of pressure and temperature is an essential prerequisite for development of a computational multiscale strategy capable to address the evolution of microstructure and energy release in advanced high energy density materials. In the case of 1,3,5-trinitro-1,3,5-triazinane (RDX) and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) systems as two of the most studied energetic materials, there are substantial gaps in experimental data, with available heat capacities values distributed only in a region close to standard ambient conditions. In this study we demonstrate how these major experimental limitations can be addressed in the case of the RDX and HMX systems based on the combined use of classical and quantum mechanical calculations. We show that by considering ideal gas properties evaluated using quantum mechanical methods, and residual properties obtained from molecular simulations using fully flexible atomistic force field models, excellent agreement can be obtained for the predicted heat capacities to the most recent experimental values. An important advantage of the current computational methodology is that it allows evaluation of both constant-volume and constant-pressure heat capacities for a broad interval of temperatures and pressures, which encompasses solid and liquid phases conditions. In the case of the solid α and γ phases of RDX and the β phase of HMX, the predicted results follow closely both the available experimental data at standard ambient conditions and the results obtained using density functional theory calculations at high pressures, a regime where experimental data are not available. A perspective to expand the current methodology is also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A New Three-Dimensional Subsulfide Ir 2 In 8 S with Dirac Semimetal Behavior

Dirac and Weyl semimetals host exotic quasiparticles with unconventional transport properties, such as high magnetoresistance and carrier mobility. Recent years have witnessed a huge number of newly predicted topological semimetals from existing databases; yet, experimental verification often lags behind such predictions. Common reasons are synthetic difficulties or the stability of predicted phases. In this work, we report the synthesis of the type-II Dirac semimetal Ir 2 In 8 S, an air-stable compound with a new structure type. This material has two Dirac crossings in its electronic structure along the Gamma-Z direction of the Brillouin zone. Moreover, we show that Ir 2 In 8 S has a high electron carrier mobility of similar to 10 000 cm 2 /(V s) at 1.8 K and a large, nonsaturating transverse magnetoresistance of similar to 6000% at 3.34 K in a 14 T applied field. Shubnikov de-Haas oscillations reveal several small Fermi pockets and the possibility of a nontrivial Berry phase. With its facile crystal growth, novel structure type, and striking electronic structure, Ir 2 In 8 S introduces a new material system to study topological semimetals and enable advances in the field of topological materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

X-Ray Induced Chemical Reaction Revealed by In Situ X-Ray Diffraction and Scanning X-Ray Microscopy in 15 nm Resolution

The detection sensitivity of synchrotron-based X-ray techniques has been largely improved due to the ever-increasing source brightness, which has significantly advanced ex situ and in situ research for energy materials such as lithium-ion batteries. However, the strong beam–material interaction arising from the high beam flux can substantially modify the material structure. The beam-induced parasitic effect inevitably interferes with the intrinsic material property, making the interpretation of the experimental results difficult and requiring comprehensive assessments. Here, we present a quantitative study of the beam effect on an electrode material Ag 2 VO 2 PO 4 using four different X-ray characterization methods with different radiation dose rates. The material system exhibits interesting and reversible radiation-induced thermal and chemical reactions, further evaluated under electron microscopy to illustrate the underlying mechanism. Further, the work will provide a guideline for using synchrotron X-rays to distinguish the intrinsic behavior from extrinsic structure change of materials induced by X-rays.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Growth of New High-Quality and Large-Size Single Crystals via High Pressure Floating-Zone Technique

This award supports experimental materials physics research on a class of technologically relevant materials that cannot form under ambient conditions. With the complementary expertise at Louisiana State University (LSU) and infrastructure at Oak Ridge National Laboratory (ORNL), single crystals of these materials will be synthesized using the high-pressure floating-zone technique. Our ability to grow high-quality single crystals will facilitate advanced characterization of these materials and improve the scientific outcomes. In addition to in-house material characterization, the principle investigator will partner with scientists at ORNL and Brookhaven National Laboratory (BNL) to tackle materials problems using the state-of-the-art characterization techniques. This will allow us to explore the fundamental physics underlying the emergent phenomena only seen in materials prepared under extreme conditions. Our ultimate goal is to address one of the grand challenges of materials science: how do complex phenomena emerge from simple ingredients? The proposed project will also spearhead a unique opportunity to train “new breed” scientists, co-advised by experts at both LSU and U. S. Department of Energy National Laboratories. They will be essential for expanding materials physics research with ability to grow crystals, characterize their properties, and design new materials -- an imperative skill that is scarce in the U. S. scientific community.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Phase-Field Modeling of Materials Interfaces and Nanostructures

Nanostructured materials offer unique properties for a wide range of energy applications. Among various known processing methods, liquid metal dealloying (LMD)—the selective dissolution of a base alloy element into a metallic melt—has emerged as a powerful technique to produce a new class of nano-/meso-scale open porous and bicontinuous composite structures with ultra-high interfacial area. LMD has recently been complemented by the advent of vapor phase dealloying (VPD), a novel technique that exploits the selective evaporation of one element from a parent alloy containing elements with very different vapor pressures, thereby enabling to fabricate open nanoporous structures of various elements from less-noble metals to inorganic elements regardless of their chemical activity without requiring high LMD temperatures and chemical etching. Together LMD and VPD have greatly expanded the scope of dealloying techniques, limited by traditional electrochemical means to noble metals, and boosted the design of new functional and structural materials that combine a wide variety of elements. Topologically-connected open porous structures with ultra-high surface area allow mass transport within the structure while preserving structural integrity, enabling them to serve as catalysts, fuel cells, supercapacitors, or high-capacity battery materials. Bicontinuous composite structures in turn can display high strength and high ductility or superior radiation-damage resistance due to the ultra-high interface area between interpenetrating solid phases. This research program makes use of state-of-the-art computational methods to understand at a basic level the self-organizing dealloying process with main focus on dealloying kinetics and interfacial pattern formation at the dealloying front controlling initial structure size, topology, and phase compositions. Phase-field simulation studies of LMD focus on solid solutions, line compounds, and intermetallic systems that can form ternary composites by nucleation and growth of a new phase. Studies of VPD employ phase-field modeling and a hybrid method combining a kinetic Monte Carlo (KMC) model of evaporation and surface diffusion with molecular dynamics for vapor-phase transport inside nanopores. Simulations explore mechanisms of interface- and diffusion-controlled dealloying kinetics, both observed in VPD but not fundamentally understood. In addition, our newly developed multi-physics phase-field approach of large-volume-change phase transformations is being used to model novel 3D anode geometries based on dealloyed nanoporous structures including novel sandwiched graphene/Si/silica for highrate Li ion battery. Those studies are aimed at elucidating geometric design principles that improve mechanical stability. We expect this research to enhance the capability to tailor nano-/mesoscale structures for a wide range of energy-related materials applications and to yield further advances in computational methodologies that benefit a broad materials research community.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

LANSCE Science Overview [Slides]

LANSCE is primarily focused on three science questions for NNSA and contributes to several other programs. We will primarily consider the NNSA questions: (1) How can we advance our understanding of dynamic material behavior using focused experiments? (2) What tools are needed to address Advanced Manufacturing and Aging? (3) How do we constrain the nuclear reaction networks involved in weapons?

36 MATERIALS SCIENCE↗
DOE OSTI2023

Materials (FY 2022 Annual Progress Report)

This document summarizes the progress of VTO Materials R&D projects supported during the fiscal year 2022. The Propulsion Materials portfolio is closely aligned with other VTO subprograms to identify critical materials needs for next-generation high-efficiency powertrains for both heavy- and light-duty vehicles. The Lightweight Materials portfolio works closely with industry through the U.S. DRIVE Partnership to understand light-duty vehicle structural weight-reduction goals and identify technical challenges that prevent the deployment of lightweight materials.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2022

Irradiation Testing of Sensors - ASI Program Review 2022

This is a powerpoint presentation for the annual Advanced Sensors and Instrumentation (ASI) program webinar. The following is a summary of the presentation. Advanced instrumentation enables testing of nuclear fuels and materials in support of the US advanced nuclear technology industry. A number of promising sensor technologies are in the pipeline. The early part of sensor development can be done outside of the reactor environment, but full technical readiness requires experience gained from in-core performance testing. Customers usually have only one shot to conduct their irradiation experiments. Because of the high costs test sponsors are frequently reluctant to incorporate unproven technologies in reactor experiments. Therefore, it is vital to demonstrate newly-developed sensors in operational conditions, prior to incorporating them into long-term high-value experiments. Successful completion of these activities will create new monitoring capabilities in high-power test reactors (such as ATR) as well as specialty reactors such as TREAT.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Atomic-precision advanced manufacturing for Si quantum computing

Abstract A materials synthesis method that we call atomic-precision advanced manufacturing (APAM), which is the only known route to tailor silicon nanoelectronics with full 3D atomic precision, is making an impact as a powerful prototyping tool for quantum computing. Quantum computing schemes using atomic ( 31 P) spin qubits are compelling for future scale-up owing to long dephasing times, one- and two-qubit gates nearing high-fidelity thresholds for fault-tolerant quantum error correction, and emerging routes to manufacturing via proven Si foundry techniques. Multiqubit devices are challenging to fabricate by conventional means owing to tight interqubit pitches forced by short-range spin interactions, and APAM offers the required (Å-scale) precision to systematically investigate solutions. However, applying APAM to fabricate circuitry with increasing numbers of qubits will require significant technique development. Here, we provide a tutorial on APAM techniques and materials and highlight its impacts in quantum computing research. Finally, we describe challenges on the path to multiqubit architectures and opportunities for APAM technique development. Graphic Abstract

36 MATERIALS SCIENCE↗
DOE OSTI2019

Advances in terahertz solid-state physics and devices

Terahertz (THz) science and technology have attracted tremendous attention owing to their potential applications in areas including high-speed communications, nondestructive evaluation, biological and medical sensing, and national security.1,2 Terahertz waves bridge electronics and photonics, as well as classical and quantum physics, making them equally attractive for fundamental studies of novel physical phenomena. To realize a broad range of real terahertz applications, it is essential to develop compact solid- state devices for terahertz sources, detectors, modulators, and compact systems. These devices often employ quantum materials and heterostructures and can incorporate other features including carrier transfer using atomic layer epitaxy, micro- and electromechanical systems, plasmonic resonators, and metamaterials. To optimize these devices, we have to understand and control ultrafast carrier dynamics in these advanced materials. Furthermore, we have organized a Special Topic in the Journal of Applied Physics to highlight the state-of-the-art in terahertz solid-state devices while also unveiling the properties of these materials on an ultrafast timescale.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Enhancing Oxygen Stability in Low-Cobalt Layered Oxide Cathode Materials by Three-Dimensional Targeted Doping

In this project, we propose to develop a new concept and a generic platform that can lead to the greatly enhanced stabilization of all high-energy cathode materials, and in particular high-nickel (Ni) and low-cobalt (Co) oxides. The new concept is a 3D doping technology that hierarchically combines surface and bulk doping. We will use surface doping to stabilize the surface of primary particles and also introduce dopants in the bulk to further enhance oxygen stability, conductivity, and structural stability in low-Co oxides under high voltage and deep discharging operating conditions. This new concept not only will deliver a low-cost, high-energy cathode but also will provide a generic method that can stabilize all high-energy cathodes. The proposed novel 3D doping approach is poised to resolve some longstanding challenges in fundamental doping effects on battery materials as well as to reduce Li-ion batteries’ cost and improve their safety, energy density, and lifetime. To tackle this problem, we have formed a highly complementary multi-university/national labs/industry team to enable a doping-central and systematic investigation of low-Co materials and create a knowledge base for many electrode materials to be used in advanced electric vehicles. The successful execution of the proposed project relies on five components that can be carried out by the complementary team members: (1) a theoretical investigation of the surface and bulk stabilizing dopants (Persson), (2) a precise synthesis of materials with targeted doping (Lin and Xin), (3) development of electrolytes for high-Ni low-Co oxides (Xu), (4) multi-scale characterization of the structures and their interfaces by scanning transmission electron microscopy (SEM) and synchrotron X-ray imaging and spectroscopy tools (Xin and Lin), and (5) pouch cell-level integration (Fan). The UCI-led project will enable a doping-central and systematic investigation of low-Co materials and create a knowledge base for many electrode materials to be used in advanced electric vehicles.

25 ENERGY STORAGE↗
DOE OSTI2020

Nanoscale Mass Spectrometry Multimodal Imaging via Tip-Enhanced Photothermal Desorption

Materials ranging from adhesives, pharmaceuticals, lubricants, and personal care products are traditionally studied using macroscopic characterization techniques. However, their functionality is in reality defined by details of chemical organization on often noncrystalline matter with characteristic length scales on the order of microns to nanometers. Additionally, these materials are traditionally difficult to analyze using standard vacuum-based approaches that provide nanoscale chemical characterization due to their volatile and beam-sensitive nature. Therefore, approaches that operate under ambient conditions need to be developed that allow probing of nanoscale chemical phenomena and correlated functionality. Here, we demonstrate a tool for probing and visualizing local chemical environments and correlating them to material structure and functionality using advanced multimodal chemical imaging on a combined atomic force microscopy (AFM) and mass spectrometry (MS) system using tip-enhanced photothermal desorption with atmospheric pressure chemical ionization (APCI). We demonstrate enhanced performance metrics of the technique for correlated imaging and point sampling and illustrate the applicability for the analysis of trace chemicals on a human hair, additives in adhesives on paper, and pharmaceuticals samples notoriously difficult to analyze in a vacuum environment. Overall, this approach of correlating local chemical environments to structure and functionality is key to advancing research in many fields ranging from biology, to medicine, to material science.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Future material demand for automotive lithium-based batteries

The world is shifting to electric vehicles to mitigate climate change. Here, we quantify the future demand for key battery materials, considering potential electric vehicle fleet and battery chemistry developments as well as second-use and recycling of electric vehicle batteries. We find that in a lithium nickel cobalt manganese oxide dominated battery scenario, demand is estimated to increase by factors of 18–20 for lithium, 17–19 for cobalt, 28–31 for nickel, and 15–20 for most other materials from 2020 to 2050, requiring a drastic expansion of lithium, cobalt, and nickel supply chains and likely additional resource discovery. However, uncertainties are large. Key factors are the development of the electric vehicles fleet and battery capacity requirements per vehicle. If other battery chemistries were used at large scale, e.g. lithium iron phosphate or novel lithium-sulphur or lithium-air batteries, the demand for cobalt and nickel would be substantially smaller. Closed-loop recycling plays a minor, but increasingly important role for reducing primary material demand until 2050, however, advances in recycling are necessary to economically recover battery-grade materials from end-of-life batteries. Second-use of electric vehicles batteries further delays recycling potentials.

25 ENERGY STORAGE↗