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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Proton-exchange induced reactivity in layered oxides for lithium-ion batteries

LiNi x Co y Mn 1-x-y O 2 (0 < x, y < 1, NCM) is the dominant positive material for the state-of-the-art lithium-ion batteries. However, the sensitivity of NCM materials to moisture makes their manufacturing, storage, transportation, electrode processing and recycling complicated. Although it is recognized that protons play a critical role in their structure stability and performance, proton exchange with Li + in NCM materials has not been well understood. Here, we employ advanced characterizations and computational studies to elucidate how protons intercalate into the layered structure of NCM, leading to the leaching of Li + and the formation of protonated NCM. It is found that protonation facilitates cation rearrangement and formation of impurity phases in NCM, significantly deteriorating structural stability. The adverse effects induced by protons become increasingly pronounced with a higher Ni content in NCM. Through a comprehensive investigation into the thermodynamics and kinetics of protonation, we discover that Li deficiencies in NCM materials can be resolved via solution process in the presence of Li + ions and controlled proton concentration. The underlying mechanism of relithiation is further explored through materials characterizations and kinetics modeling. This work provides crucial insights into controlling structural and compositional defects of Li-ion battery positive material in complicated processing environment.

batteries↗
DOE OSTI2022

Multimodal (Non)Linear Optical Nanoimaging and Nanospectroscopy

This article highlights recent advances in linear and nonlinear spectral nanoimaging. The described developments are motivated by the need to characterize molecular and material systems noninvasively with nanometer spatial and femtosecond temporal resolution. Indeed, the ability to image and chemically characterize heterogeneous interfaces with joint nano–femto resolution is a prerequisite to advancing our fundamental understanding of processes as diverse as heterogeneous catalysis, microbial communication, and energy flow in pristine/defect-containing low-dimensional quantum materials, to name a few. We describe pioneering work and recent demonstrations of (non)linear optical nanoimaging and nanospectroscopy, with an emphasis on high spatial resolution measurements conducted under ambient laboratory conditions.

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

Coherent diffractive imaging with twisted X-rays: Principles, applications, and outlook

Recent technological breakthroughs in synchrotron and x-ray free electron laser facilities have revolutionized nanoscale structural and dynamic analyses in condensed matter systems. This review provides a comprehensive overview of the advancements in coherent scattering and diffractive imaging techniques, which are now at the forefront of exploring materials science complexities. These techniques, notably Bragg coherent diffractive imaging and x-ray photon correlation spectroscopy, x-ray magnetic dichroism, and x-ray correlation analysis leverage beam coherence to achieve volumetric three-dimensional imaging at unprecedented sub-nanometer resolutions and explore dynamic phenomena within sub-millisecond timeframes. Such capabilities are critical in understanding and developing advanced materials and technologies. Simultaneously, the emergence of chiral crystals—characterized by their unique absence of standard inversion, mirror, or other roto-inversion symmetries—presents both challenges and opportunities. These materials exhibit distinctive interactions with light, leading to phenomena such as molecular optical activity, chiral photonic waveguides, and valley-specific light emissions, which are pivotal in the burgeoning fields of photonic and spintronic devices. This review elucidates how novel x-ray probes can be leveraged to unravel these properties and their implications for future technological applications. A significant focus of this review is the exploration of new avenues in research, particularly the shift from conventional methods to more innovative approaches in studying these chiral materials. Inspired by structured optical beams, the potential of coherent scattering techniques utilizing twisted x-ray beams is examined. This promising direction not only offers higher spatial resolution but also opens the door to previously unattainable insights in materials science. By contextualizing these advancements within the broader scientific landscape and highlighting their practical applications, this review aims to chart a course for future research in this rapidly evolving field.

Physics↗
DOE OSTI2026

Post-Mortem Characterization of Cerium Speciation in Molten Calcium Chloride

Abstract Advancing radiochemistry and nuclear materials science requires understanding actinide interactions with molten salts, which are used in next-generation nuclear reactors and for processing of actinides to recover useful fissile material. Understanding chemical interactions of actinides with molten salts has been limited by challenges in developing spectroscopic and X-ray techniques that are compatible with the high temperatures necessary to study molten salts. In this work, interactions of CeO2 (serving as a nonradioactive surrogate for uranium and plutonium) with CaCl2 are characterized following heating. Scanning electron microscopy indicates CeO2 morphological changes from small (<1 μm) particles to 3–5 μm sheets. Powder X-ray diffraction and infrared and Raman spectroscopies show the formation of CeOCl at higher (850–1050 °C) temperatures. In the absence of a chemical reducing agent, it was found that a high-temperature, low-oxygen environment is the key to the formation of oxychloride and that oxychloride formation is inhibited by annealing the CeO2 starting material. Lastly, thermal analysis revealed lowering of the melting point of CaCl2 after heating with CeO2. In all, this work identifies applicable spectroscopic techniques to target studies of heavy elements in molten salt environments and highlights the relationship between chemical speciation and melting behavior, a key thermophysical property.

Kelly, Sheridon N. [Lawrence Livermore National La↗
DOE OSTI2020

Spectroscopic Probe Molecule Selection Using Quantum Theory, First-Principles Calculations, and Machine Learning

Probe molecule vibrational spectra have a long history of being used to characterize materials including metals, oxides, metal-organic frameworks, and even human proteins. Furthermore, recent advances in machine learning have enabled computationally generated spectra to aid in detailed characterization of complex surfaces with probe molecules. Despite widespread use of probe molecules, the science of probe molecule selection is underdeveloped. Here, we develop physical concepts, including orbital interaction energy and the energy overlap integral, to explain and predict the ability of probe molecules to discriminate structural descriptors. We resolve the crystal orbital overlap population (COOP) to specific molecular orbitals and quantify their bonding character, which directly influences vibrational frequencies. Using only a single adsorbate calculation from density function theory (DFT), we compute the interaction energy of individual adsorbate molecular orbitals with adsorption site atomic orbitals across many different sites. Combining the molecular orbital resolved COOP and changes in orbital interaction energy enables probe molecule selection for improved discrimination of various sites. We demonstrate these concepts by comparing the predicted effectiveness of carbon monoxide (CO), nitric oxide (NO), and ethylene (C 2 H 4 ) to probe Pt adsorption sites. Finally, using a previously developed machine learning framework, we show that models trained on hundreds of thousand C 2 H 4 spectra, computed from DFT, which regress surface binding-type and generalized coordination number (GCN), outperform those trained using CO and NO spectra. Lastly, a python package, pDOS_overlap, for implementing the electron density based analysis on any combination of adsorbates and materials, is also made available.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Application of Accelerator Technology to Quantum Information Science

The intersection of accelerator and quantum information science (QIS) offers a unique platform to advance both fields through shared technology and infrastructure. This talk will discuss the synergies which exist between these two vastly different but complementary domains. We demonstrate how we leverage pre-existing infrastructure and knowledge to perform research and development which helps to realize dramatic improvements in both 10 km long accelerators and 10 cm large quantum processors. We will explore niobium superconducting radio-frequency (SRF) cavities, a highly advanced technology that excels in efficiently storing electromagnetic energy, enabling ultra-long photon lifetimes critical for quantum processors and facilitating the characterization of quantum materials with parts-per-billion precision. We will also discuss how advancements in superconducting materials, cryogenic systems, and control techniques help to reduce cost and improve performance for both quantum systems and particle accelerators. Moreover, we will discuss cross-disciplinary applications such as dark-matter searches and demonstrate the convergence of these fields in addressing fundamental scientific questions.

Bafia, Daniel [Fermilab]↗
DOE OSTI2020

Unveiling 3D Morphology of Multiscale Micro-Nanosilver Sintering for Advanced Electronics Manufacturing by Ptychographic X-ray Nanotomography

The sintering processing–structure–property relationship of a multiscale silver materials is investigated: microparticles with nanofeatures, particularly on their three-dimensional (3D) morphology. The target application is to replace conventional lead-based solders in advanced electronic manufacturing. Unlike lead-based solders, silver powders are suited to satisfy increasingly demanding mechanical, electrical, and thermal requirements, meanwhile being free of health effect. Sintering the material at a low temperature and without applied pressure are desirable conditions, which results in a preferred use of silver nanoparticles, as nanofeatures have higher driving force to sinter with the decrease in particle size. However, nanosized powders present potential health/environmental effects. To address the trade-off between the benefits and shortcomings of nano-versus microparticles, this work studies a novel multiscale silver paste, namely micron-sized powders with nanosized features. To get quantitative 3D visualization of micro- and nanoscale features, ptychographic X-ray computed nanotomography is applied. The correlations between conditions (thermal aging, pressure, and substrate metallization), mechanical properties, and morphological parameters are established. Finally, using novel 3D X-ray nanoimaging technique, it is demonstrated that one can design multiscale materials while balancing complex demands required in advanced electronics manufacturing and research directions in materials design and characterization.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Physicochemical evolution of uranium nitride kernel microstructure with varying carbon distribution for advanced TRISO fuel forms

Uranium nitride (UN) has emerged as a fuel candidate for advanced nuclear reactor concepts due to its superior uranium density, thermal conductivity, and high melting temperature. However, the fabrication route for converting UO 2 to UN is complex and difficult to standardize. Although the chemistry of this conversion process is well-studied, more insight into the physicochemical dynamics of this conversion using advanced characterization techniques can help further our understanding of this material system. This work leveraged thermogravimetric analysis (TGA), X-ray diffraction (XRD), and nondestructive 3D X-ray computed tomography (XCT) to characterize dynamic microstructural changes in the UO 2 → UCO → UN fabrication pathway for two kernels with a varying carbon distribution in the starting composition. TGA and XRD were used to quantify changes in the mass, density, and chemical composition of the two kernels, while three-dimensional image processing and segmentation of XCT data were used to quantify the volume, surface area, and spatial distribution of features within each kernel for multiple steps along the fabrication pathway. The analysis indicates distinct differences between the two kernels that are correlated to downstream conversion efficiency. In conclusion, this work is among the first to perform 3D quantification of physicochemical evolution during UN conversion, providing quantitative correlation between processing, properties, and expected fuel performance.

Nuclear fuel↗
DOE OSTI2020

A new era in ferroelectrics

Topological structures in ferroic materials have drawn great interest in recent years due to the richness of the underlying physics and the potential for applications in next generation electronics. Recent advances in atomically precise thin-film materials synthesis and characterization of structural/physical phenomena at unprecedented length/energy/time scales have enabled us to study exotic phases and their associated physics [Rößler et al., Nature 442, 797 (2006); S. Das, Nature 568, 368 (2019); Yadav et al., Nature 530, 198 (2016); and Stoica et al., Nat. Mater. 18, 377 (2019)]. It is appropriate that, in the second century of ferroelectrics, some dramatic discoveries are propelling the field into directions heretofore unimaginable. In this review, we explore the recent progress in ferroelectric-oxide superlattices in which researchers can control structure and physical properties through the application of epitaxial strain, layer thickness, temperature, electric field, etc. We provide a discussion of exotic topological structures (e.g., closure domains, vortices, polar skyrmions, and other exotic phases) and associated functionalities in ferroelectric/paraelectric superlattices. We conclude with a brief overview of and prospects for how the field may evolve in the coming years.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Editorial for focus on nanophase materials for next-generation lithium-ion batteries and beyond

Lithium-ion batteries (LIBs) have revolutionized our society in many respects, and we are expecting even more favorable changes in our lifestyles with newer battery technologies. In pursuing such eligible batteries, nanophase materials play some important roles in LIBs and beyond technologies. Here, stimulated by their beneficial effects of nanophase materials, we initiated this Focus. Excitingly, this Focus collects 13 excellent original research and review articles related to the applications of nanophase materials in various rechargeable batteries, ranging from nanostructured electrode materials, nanoscale interface tailoring, novel separators, computational calculations, and advanced characterizations.

25 ENERGY STORAGE↗
DOE OSTI2024

2024 roadmap on 2D topological insulators

Abstract 2D topological insulators promise novel approaches towards electronic, spintronic, and quantum device applications. This is owing to unique features of their electronic band structure, in which bulk-boundary correspondences enforces the existence of 1D spin–momentum locked metallic edge states—both helical and chiral—surrounding an electrically insulating bulk. Forty years since the first discoveries of topological phases in condensed matter, the abstract concept of band topology has sprung into realization with several materials now available in which sizable bulk energy gaps—up to a few hundred meV—promise to enable topology for applications even at room-temperature. Further, the possibility of combining 2D TIs in heterostructures with functional materials such as multiferroics, ferromagnets, and superconductors, vastly extends the range of applicability beyond their intrinsic properties. While 2D TIs remain a unique testbed for questions of fundamental condensed matter physics, proposals seek to control the topologically protected bulk or boundary states electrically, or even induce topological phase transitions to engender switching functionality. Induction of superconducting pairing in 2D TIs strives to realize non-Abelian quasiparticles, promising avenues towards fault-tolerant topological quantum computing. This roadmap aims to present a status update of the field, reviewing recent advances and remaining challenges in theoretical understanding, materials synthesis, physical characterization and, ultimately, device perspectives.

Weber, Bent (ORCID:000000018586127X)↗
DOE OSTI2021

Probing nanoparticle substrate interactions with synchrotron infrared nanospectroscopy: Coupling gold nanorod Fabry-Pérot resonances with SiO 2 and $h$-BN phonons

Spectroscopic interrogation of materials in the midinfrared with nanometer spatial resolution is inherently difficult due to the long wavelengths involved, reduced detector efficiencies, and limited availability of spectrally bright, coherent light sources. Technological advances are driving techniques that overcome these challenges, enabling material characterization in this relatively unexplored spectral regime. Synchrotron infrared nanospectroscopy (SINS) is an imaging technique that provides local sample information of nanoscale target specimens in an experimental energy window between 330 and 5000 cm -1 . Here, using SINS, we analyzed a series of individual gold nanorods patterned on a SiO 2 substrate and on a flake of hexagonal boron nitride. The SINS spectra reveal interactions between the nanorod photonic Fabry-Pérot resonances and the surface phonon polaritons of each substrate, which are characterized as avoided crossings. A coupled oscillator model of the hybrid system provides a deeper understanding of the coupling and provides a theoretical framework for future exploration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Experimental realization of neutron helical waves

Methods of preparation and analysis of structured waves of light, electrons, and atoms have been advancing rapidly. Despite the proven power of neutrons for material characterization and studies of fundamental physics, neutron science has not been able to fully integrate these techniques because of small transverse coherence lengths, the relatively poor resolution of spatial detectors, and low fluence rates. Here, we demonstrate methods that are practical with the existing technologies and show the experimental achievement of neutron helical wavefronts that carry well-defined orbital angular momentum values. We discuss possible applications and extensions to spin-orbit correlations and material characterization techniques.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Status Report on Design of In-situ Thermomechanical Testing at LANSCE

Nuclear fuel encounters severe thermomechanical environments in which its mechanical response is determined by its microstructure, temperature and stress level histories. Simulating the response of such microstructures is crucial for predicting both performance and transient fuel mechanical responses and experimental verification of such predictions is therefore of great interest. While most of the deformation in a nuclear fuel rod occurs in the cladding, deformation of the fuel itself is still of interest with deformation mechanisms at operating temperature and above including creep, swelling, cracking as well as pellet-clad interaction. Characterization of these properties and understanding of the underlying deformation phenomena at operating or excursion temperatures is therefore of great importance for development and ultimately licensing of improved and novel nuclear fuel forms. Diffraction techniques offer unique insight on the atomistic (e.g. crystal structure) and microstructure (e.g. phase transformations, texture, defects) length scales and have a long history of providing unique data to inform relevant deformation models that enable the required predictive capabilities. For example, dislocations lead to diffraction peak broadening that can be characterized to estimate the dislocation density and study the role of dislocations on the deformation while measuring lattice strains allows to studie load sharing in two phase materials. In this report the requirements for a sample environment for high temperature deformation of nuclear fuels are defined. The HIPPO neutron time-of-flight diffractometer at LANSCE will host this sample environment and is also described. This instrument covers diffraction angles from 140° to 40° and is also equipped with an event-mode neutron imaging detector system, enabling energy-resolved neutron imaging in parallel with the diffraction that could measure sample temperature from Doppler broadening of neutron absorption resonances or measure pore densities from changes in the attenuation. Designs of devices to characterize thermomechanical properties of nuclear fuel without diffraction are also considered to guide the design. While this report is focused on applications for nuclear fuels, the device can also characterize cladding, moderator or structural materials and therefore contribute to other fields of research and development for advanced reactors. The temperatures planned to be reached are above 2000℃, thus enabling characterization of LWR reactor fuels under accident scenarios but also reaching temperatures of fuels developed for nuclear thermal propulsion and providing opportunities to characterize those. In conjunction with the energy-resolved neutron imaging detector, this setup would allow to measure neutron cross-sections at high temperatures, filling a gap towards development of reactors operating at high temperatures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Advances and opportunities in materials science for scalable quantum computing

We report that by harnessing unique quantum mechanical phenomena, such as superposition and entanglement, quantum computers offer the possibility to drastically outperform classical computers for certain classes of problems. The realization of this potential, however, presents a substantial challenge, because noise and imperfections associated with the materials used to fabricate devices can obscure the delicate quantum mechanical effects that enable quantum computing. Hence, progress in synthesis, characterization, and modeling of materials for quantum computing have driven many exciting advances in recent years and will become increasingly important in the years to come. As progressively more complex, multi-qubit systems come online, and as significant government and industrial investment drives research forward, new challenges and opportunities for materials science continue to emerge. The articles in this issue survey the current state of materials science progress and obstacles for some leading quantum computing platforms; opportunities for deeper involvement by materials scientists abound. Ultimate realization of the full potential of quantum computers will require a multidisciplinary effort spanning many traditional areas of expertise.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Preliminary Feasibility of Printing, Microstructure Analysis and Mechanical Performance of a Down Selected Ni Alloy

This report is submitted as completion of a Milestone 3 deliverable under work package ORNL CT-23OR1304051 in support of the Advanced Materials and Manufacturing Technologies (AMMT) program. The AMMT program is aiming at the faster incorporation of new materials and manufacturing technologies into complex nuclear-related systems. An integrated approach, combining advanced characterization, high-throughput and accelerated testing, modeling and simulation including machine learning and artificial intelligence will be employed. While 316H (Fe-16-18Cr-10-14Ni-2-3Mo-0.04-0.1C) has been identified as a key alloy to be integrated into the AMMT accelerated alloy qualification approach due its relevance for many current and future nuclear energy reactors, many other alloys could be considered for the advanced fabrication of innovate high-performance nuclear components. ANL, INL, ORNL and PNNL are collaborating on identifying the most promising alloy candidates relevant for the AMMT program. A selection criteria matrix was established to evaluate the alloys considering their relative importance and technological readiness levels for nuclear energy applications, with a focus on laser powder bed fusion (LPBF). Due to the broad range of potential candidate alloys, ORNL and INL focused on Ni-based alloys, while ANL and PNNL mainly evaluated Fe-based alloys. PNNL previously published materials scorecards reports on several key alloys and this report is providing a broader overview of Ni-based candidate alloys, expending beyond alloys well-known to the nuclear community. Of particular interest are alloys that are currently commercially available in powder form due to the growing demand from other industries that have invested heavily in additive manufacturing. Among these alloys, Haynes 282 (Fe-20Cr-20Co-8Mo) was selected due to its superior strength at high temperature compared to the code-qualified alloy 617 (Ni-20-24Cr-10-15Co-8-10Mo). To assess the integration of this new alloy into the AMMT digital manufacturing framework, we performed the rapid optimization of alloy 282 printing parameters on a Renishaw 250 machine, the fabrication of sufficient materials for extensive characterization and mechanical testing both at ORNL and INL, and added the printing data into the digital platform via the Peregrine software. A detailed analysis of the LPBF 718 alloy was also conducted, with creep specimens being tested at 600-650°C and characterized by advanced electron microscopy. The alloy superior mechanical strength and great printability associated with the extensive database that has already been generated highlight the promising potential of LPBF 718 as a candidate alloy for the AMMT program. INL, ANL and PNNL have generated similar reports and all the information will be compiled into a final M2 milestone report to provide the AMMT leadership team with clear recommendations on the down selection of reactor materials, as well as establish a roadmap for the qualification of these selected alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Microstructure-Based Understanding of High-Temperature Deformation Behaviors in Laser Powder Bed Fusion (LPBF) 316H Stainless Steel

This report presents the results of high-temperature mechanical property testing and microstructural analysis of laser powder bed fusion (LPBF) 316H stainless steel (SS) conducted during Fiscal Year 2025 (FY25) under the U.S. Department of Energy, Office of Nuclear Energy’s Advanced Materials and Manufacturing Technologies (AMMT) program. The study builds upon prior work by expanding the mechanical property test matrix and advancing a microstructure-based mechanistic understanding of LPBF 316H SS performance, with a focus on the solution annealed (SA, 1100°C for 1 hour) materials. High-temperature tension, creep, fatigue, and creep-fatigue tests were performed. Thermal aging studies were conducted. Advanced characterization techniques, including scanning electron microscopy (SEM), scanning transmission electron microscopy (STEM), and high-energy synchrotron X-ray diffraction, were employed to investigate the microstructural evolution during thermal aging and mechanical testing. It was discovered that the as-built (AB) LPBF 316H SS exhibited precipitation kinetics during thermal aging that are 10–100 times faster than its wrought counterpart due to the presence of high densities of preferred nucleation sites, while the precipitation kinetics in SA LPBF 316H was under investigation. The accelerated precipitation of embrittling phases such as sigma phase in LPBF 316H SS compared to its wrought counterpart led to significant impacts on creep ductility. The influence of laser printing parameters and build orientations on fatigue and creep-fatigue performance was observed. In assessing the creep-fatigue performance, it was discovered that the SA LPBF 316H samples failed in less than 200 cycles under 595°C, 0.5% (strain amplitude) with a 60-minute hold time. This work establishes a mechanistic framework for predicting the long-term behavior of LPBF 316H SS, supporting its rapid qualification under the ASME BPVC. The findings contribute to the broader goal of enabling the deployment of advanced materials in next-generation nuclear energy systems. An outlook for FY26 work, including continued aging studies, mechanical testing, and microstructural characterization, is provided.

36 MATERIALS SCIENCE↗