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All sources NASA NTRS DOE OSTI

DOE OSTI2024

Preliminary Thermo-Mechanical Analysis of Irradiated MURR LEU Fuel Element

The University of Missouri Research Reactor (MURR) is a multi-disciplinary research and education facility providing a broad range of analytical, materials science, and irradiation services to the research community and the commercial sector. MURR is one of five U.S. high performance research reactors (USHPRR), plus one critical facility, that is actively collaborating with the National Nuclear Security Administration (NNSA) Material Management and Minimization (M3) Office of Reactor Conversion and Uranium Supply to convert from the use of highly enriched uranium (HEU, ≥ 20 wt% U-235) to low-enriched uranium (LEU, < 20 wt% U-235) fuel. A new type of very high-density LEU fuel based on an alloy of uranium and 10-weight percent molybdenum (U-10Mo) is expected to allow the conversion of some USHPRR, including MURR, to LEU fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1990

Development of experimental facilities for processing metallic crystals in orbit

This paper discusses the evolution, current status, and planning for facilities to exploit the microgravity environment of earth orbit in applied metallic materials science. Space-Shuttle based facilities and some precursor flight programs are reviewed. Current facility development programs and planned Space Station furnace capabilities are described. The reduced gravity levels available in earth orbit allow the processing of metallic materials without the disturbing influence of gravitationally induced thermal convection, stratification due to density differences in sample components, or the effects of hydrostatic pressure.

Duncan, Bill J.↗

DOE OSTI2020

Erratum to: Soft- and reactive landing of ions onto surfaces: concepts and applications

Soft- and reactive landing of mass-selected ions is gaining attention as a promising approach for the precisely-controlled preparation of materials on surfaces that are not amenable to deposition using conventional methods. A broad range of ionization sources and mass filters are available that make ion soft-landing a versatile tool for surface modification using beams of hyperthermal (<100?eV) ions. The ability to select the mass-to-charge ratio of the ion, its kinetic energy and charge state, along with precise control of the size, shape, and position of the ion beam on the deposition target distinguishes ion soft landing from other surface modification techniques. Soft- and reactive landing have been used to prepare interfaces for practical applications as well as precisely-defined model surfaces for fundamental investigations in chemistry, physics, and materials science. For instance, soft- and reactive landing have been applied to study the surface chemistry of ions isolated in the gas-phase, prepare arrays of proteins for high-throughput biological screening, produce novel carbon-based and polymer materials, enrich the secondary structure of peptides and the chirality of organic molecules, immobilize electrochemically-active proteins and organometallics on electrodes, create thin films of complex molecules, and immobilize catalytically active organometallics as well as ligated metal clusters. In addition, soft landing has enabled investigation of the size-dependent behavior of bare metal clusters in the critical subnanometer size regime where chemical and physical properties do not scale predictably with size. The morphology, aggregation, and immobilization of larger bare metal nanoparticles, which are directly relevant to the design of catalysts as well as improved memory and electronic devices, have also been studied using ion soft landing. This review article begins in section 1 with a brief introduction to the existing applications of ion soft- and reactive landing. Section 2 provides an overview of the ionization sources and mass filters that have been used to date for soft landing of mass-selected ions. A discussion of the competing processes that occur during ion deposition as well as the types of ions and surfaces that have been investigated follows in section 3. Section 4 discusses the physical phenomena that occur during and after ion soft landing, including retention and reduction of ionic charge along with factors that impact the efficiency of ion deposition. The influence of soft landing on the secondary structure and biological activity of complex ions is addressed in section 5. Lastly, an overview of the structure and mobility as well as the catalytic, optical, magnetic, and redox properties of bare ionic clusters and nanoparticles deposited onto surfaces is presented in section 6. © 2015 Wiley Periodicals, Inc. Mass Spec Rev 35:439–479, 2016.

Johnson, Grant E.↗

DOE OSTI2025

Primitive Cubic Cation-Disordered Niobium Tungsten Oxides

In recent years, metastable cation-disordered oxides have had a significant impact on both fundamental and application-driven materials science research. Along this direction, developing new and simple structural types that can accommodate cation disorder at the same crystallographic site has yet to receive extensive research focus. In this work, we use niobium tungsten oxides (NbWOs), a series of materials encompassing diverse structural features, as a material platform to explore new cation-disordered structural types. Relying on mechanochemistry, we realized primitive cubic cation-disordered NbWOs with a ReO 3 -type structure, featuring unique electronic and vibrational properties. Furthermore, when applied as a Li-ion battery anode, the materials undergo a unique perovskite-rock salt structural change mechanism, different from that of complex ordered NbWOs. All these advancements suggest a rich opportunity in developing other new material structural types and realizing new material properties based on the methodology of the work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Helium Ion Microscopy

Nanotechnology research led to the development of various instruments to be used for imaging or fabrication. The helium ion microscope (HIM) became available in 2006 but quickly gained popularity. Its unique gas field ion source enables high-resolution imaging, nanofabrication, direct write, and the recent combination with a secondary ion mass spectrometer offers chemical imaging with ~15 nm resolution. Particularly attractive are the small interaction volume of He and Ne (the two gases offered), small beam spot size, and a moderate sputtering rate. Additionally, the HIM is an excellent imaging tool for insulating samples in soft, polymeric, and biological materials. It can be expected that helium ion microscopy will continue to have a strong influence on broad range of scientific disciplines, including chemistry, materials science, and biology.This chapter aims at providing an overview of the current status of HIM for imaging, analysis, and nanofabrication. It introduces the reader to key components of the instrument, theoretical background, and latest results in the areas of imaging, material fabrication, and chemical analysis capabilities of helium ion microscopy.

Belianinov, Alex↗

DOE OSTI2021

Protein Assembly by Design

Proteins are nature’s primary building blocks for the construction of sophisticated molecular machines and dynamic materials, ranging from protein complexes such as photosystem II and nitrogenase that drive biogeochemical cycles to cytoskeletal assemblies and muscle fibers for motion. Such natural systems have inspired extensive efforts in the rational design of artificial protein assemblies in the last two decades. As molecular building blocks, proteins are highly complex, in terms of both their three-dimensional structures and chemical compositions. To enable control over the self-assembly of such complex molecules, scientists have devised many creative strategies by combining tools and principles of experimental and computational biophysics, supramolecular chemistry, inorganic chemistry, materials science, and polymer chemistry, among others. Owing to these innovative strategies, what started as a purely structure-building exercise two decades ago has, in short order, led to artificial protein assemblies with unprecedented structures and functions and protein-based materials with unusual properties. Furthermore, our goal in this review is to give an overview of this exciting and highly interdisciplinary area of research, first outlining the design strategies and tools that have been devised for controlling protein self-assembly, then describing the diverse structures of artificial protein assemblies, and finally highlighting the emergent properties and functions of these assemblies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Engineering high-coherence superconducting qubits

Advances in materials science and engineering have played a central role in the development of classical computers and will undoubtedly be critical in propelling the maturation of quantum information technologies. In approaches to quantum computation based on superconducting circuits, as one goes from bulk materials to functional devices, amorphous films and non-equilibrium excitations — electronic and phononic — are introduced, leading to dissipation and fluctuations that limit the computational power of state-of-the-art qubits and processors. In this Review, the major sources of decoherence in superconducting qubits are identified through an exploration of seminal qubit and resonator experiments. The proposed microscopic mechanisms associated with these imperfections are summarized, and directions for future research are discussed. The trade-offs between simple qubit primitives based on a single Josephson tunnel junction and more complex designs that use additional circuit elements, or new junction modalities, to reduce sensitivity to local noise sources are discussed, particularly in the context of materials optimization strategies for each architecture.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1985

Spacelab - The multimission machine

The high point of a decade of collaboration between NASA and ESA may have been the Space Shuttle/Spacelab-1 mission of 1983, which was dedicated to multidisciplinary science and verification tasks. Still to be verified by Spacelab-2, on the basis of elements designed, developed and funded by ESA, are 'igloo' pallets for dedicated missions and the Instrument Pointing System. Further variations of mixed cargo carrier systems are the Materials Science Laboratory, the Structural Technology Experiments Platform, and the Dedicated Discipline Laboratories, whose various features and capabilities are presently discussed.

Lohman, R. L.↗

NASA NTRS1998

Intitialization, Conceptualization, and Application in the Generalized Fractional Calculus

This paper provides a formalized basis for initialization in the fractional calculus. The intent is to make the fractional calculus readily accessible to engineering and the sciences. A modified set of definitions for the fractional calculus is provided which formally include the effects of initialization. Conceptualizations of fractional derivatives and integrals are shown. Physical examples of the basic elements from electronics are presented along with examples from dynamics, material science, viscoelasticity, filtering, instrumentation, and electrochemistry to indicate the broad application of the theory and to demonstrate the use of the mathematics. The fundamental criteria for a generalized calculus established by Ross (1974) are shown to hold for the generalized fractional calculus under appropriate conditions. A new generalized form for the Laplace transform of the generalized differintegral is derived. The concept of a variable structure (order) differintegral is presented along with initial efforts toward meaningful definitions.

Lorenzo, Carl F.↗

NASA NTRS2003

Surface Tension and Viscosity of SCN and SCN-acetone Alloys at Melting Points and Higher Temperatures Using Surface Light Scattering Spectrometer

Succinonitrile has been and is being used extensively in NASA's Microgravity Materials Science and Fluid Physics programs and as well as in several ground-based and microgravity studies including the Isothermal Dendritic Growth Experiment (IDGE). Succinonitrile (SCN) is useful as a model for the study of metal solidification, although it is an organic material, it has a BCC crystal structure and solidifies dendriticly like a metal. It is also transparent and has a low melting point (58.08 C). Previous measurements of succinonitrile (SCN) and alloys of succinonitrile and acetone surface tensions are extremely limited. Using the Surface Light Scattering technique we have determined non invasively, the surface tension and viscosity of SCN and SCN-Acetone Alloys at different temperatures. This relatively new and unique technique has several advantages over the classical methods such as, it is non invasive, has good accuracy and measures the surface tension and viscosity simultaneously. The accuracy of interfacial energy values obtained from this technique is better than 2% and viscosity about 10 %. Succinonitrile and succinonitrile-acetone alloys are well-established model materials with several essential physical properties accurately known - except the liquid/vapor surface tension at different elevated temperatures. We will be presenting the experimentally determined liquid/vapor surface energy and liquid viscosity of succinonitrile and succinonitrile-acetone alloys in the temperature range from their melting point to around 100 C using this non-invasive technique. We will also discuss about the measurement technique and new developments of the Surface Light Scattering Spectrometer.

Tin, Padetha↗

NASA NTRS2017

Magnesium Alloys for Space Hardware Design

There have been advances in magnesium alloy development that NASA has not taken into consideration for space hardware because of a lack of test data. Magnesium alloys offer excellent weight reduction, specific strength, and deep space radiation mitigation. Traditionally, magnesium has been perceived as having too poor of a flammability resistance and corrosion resistance to be used for flight. Recent developments in magnesium alloying has led to the formation of two alloys, WE43 and Elektron 21, which are self-extinguishing and significantly less flammable because of their composition. Likewise, an anodizing process called Tagnite was formulated to deter any concern with galvanic and saltwater corrosion. The Materials Science Branch at Kennedy Space Center is currently researching these new alloys and treatments to better understand how they behave in the harsh environment of space. Successful completion of the proposed testing should result in a more thorough understanding of modern aerospace materials and processes, and possibly the permission to use magnesium alloys in future NASA designs.

microstructure↗

DOE OSTI2022

Super-strong magnetic field-dominated ion beam dynamics in focusing plasma devices

High energy density physics is the field of physics dedicated to the study of matter and plasmas in extreme conditions of temperature, densities and pressures. It encompasses multiple disciplines such as material science, planetary science, laboratory and astrophysical plasma science. For the latter, high energy density states can be accompanied by extreme radiation environments and super-strong magnetic fields. The creation of high energy density states in the laboratory consists in concentrating/depositing large amounts of energy in a reduced mass, typically solid material sample or dense plasma, over a time shorter than the typical timescales of heat conduction and hydrodynamic expansion. Laser-generated, high current–density ion beams constitute an important tool for the creation of high energy density states in the laboratory. Focusing plasma devices, such as cone-targets are necessary in order to focus and direct these intense beams towards the heating sample or dense plasma, while protecting the proton generation foil from the harsh environments typical of an integrated high-power laser experiment. A full understanding of the ion beam dynamics in focusing devices is therefore necessary in order to properly design and interpret the numerous experiments in the field. In this work, we report a detailed investigation of large-scale, kilojoule-class laser-generated ion beam dynamics in focusing devices and we demonstrate that high-brilliance ion beams compress magnetic fields to amplitudes exceeding tens of kilo-Tesla, which in turn play a dominant role in the focusing process, resulting either in a worsening or enhancement of focusing capabilities depending on the target geometry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Kibble–Zurek scaling of nonequilibrium phase transition in barium titanate

Far-from-equilibrium phase transition dynamics is one of the grand challenges in modern materials science. A theoretical landmark is the Kibble–Zurek (KZ) scaling to describe the relationship between the temperature quenching rate and the resulting defect density in the vicinity of symmetry-breaking phase transformations. Despite the confirmation of the KZ scaling in ferroic perovskite materials and macroscopic simulations, its atomistic mechanisms remain elusive. Here, we demonstrate the KZ scaling using all-atom molecular dynamics simulations for a prototypical ferroelectric perovskite, barium titanate, with the scaling exponent corresponding to the theoretical prediction for rapid quenching. Simulated diffuse neutron scattering data are presented to guide future experiments.

Physics↗

NASA NTRS1991

Development, preparation, and characterization of high-performance superconducting materials for space applications

The preparation of high-temperature superconducting ceramics in bulk form is a major challenge in materials science. The current status of both partial melting and melt quenching techniques, with or without an intermediate powder processing stage, is described in detail, and the problems associated with each of the methods are discussed. Results of studies performed on melt-processed materials are reported and discussed. The discussion places emphasis on magnetization and on other physical properties associated with it, such as critical current density, levitation force, and flux creep. The nature of structural features which give rise to flux pinning, including both small and large defects, is discussed with reference to theoretical considerations. The rates of flux creep and the factors involved in attempting to retard the decay of the magnetization are surveyed.

Thorpe, Arthur N.↗

NASA NTRSDate not supplied

REACTER: A Versatile Tool for Large-Scale Reactive Molecular Dynamics

Accurately describing reactive events over long length and time scales remains a grand challenge of computational materials science. REACTER is a general protocol for modeling chemical reactions using classical force fields, and is implemented in the popular molecular dynamics software LAMMPS. REACTER has a growing user base and has been used as a model-building tool for a variety of materials, including thermoplastics, thermosets, glassy materials and composites. The method has also been applied to accelerated modeling of reversible chemical reactions, such as the formation of electrochemical components for batteries. Recently, the REACTER protocol has received some major upgrades to enhance its ability to predict when reactions occur and to make it easier to use. Force field parameters can now be automatically assigned to newly created bonds, angles and other interactions. Advanced reaction constraints have also been added, including an Arrhenius constraint to enforce an effective activation energy, a root-mean-square-deviation option for complex geometrical constraints, and a constraint based on the total potential energy of the atoms involved in a reactive site. This potential energy constraint allows for the accurate reproduction of DFT-based tight-binding (DFTB3) predicted bond dissociation curves for mechanically induced bond breaking.

polymer simulations, molecular dynamics↗

DOE OSTI2023

Photophysics in emerging photovoltaics

Emerging photovoltaic technologies continue to march forward with power conversion efficiencies of lead halide perovskite solar cells (PSCs) nearing 26%, perovskite-Si tandems now exceeding the single junction detailed balance limit of 33%, and organic solar cells (OSCs) showing efficiencies nearing 20%. Yet, some of the photophysics underpinning PSCs and OSCs remain unresolved. A better understanding will enable more efficient and photostable solar cells and optoelectronic devices in the future. Here, this special issue collects the latest cutting-edge research in the photophysics of PSCs and OSCs, contributed by experts on spectroscopy, theory, device physics, and materials science.

14 SOLAR ENERGY↗

NASA NTRS1997

Evaluation of AK-225(R), Vertrel(R) MCA and HFE A 7100 as Alternative Solvents for Precision Cleaning and Verification Technology

The National Aeronautics and Space Administration (NASA), Kennedy Space Center (KSC) Materials Science Division conducted a study to evaluate alternative solvents for CFC-113 in precision cleaning and verification on typical samples that are used in the KSC environment. The effects of AK-225(R), Vertrel(R), MCA, and HFE A 7100 on selected metal and polymer materials were studied over 1, 7 and 30 day test times. This report addresses a study on the compatibility aspects of replacement solvents for materials in aerospace applications.

Orlando Melendez↗

DOE OSTI2021

Preface to the JPCM special issue on intense radiation sources in condensed matter and materials physics

This special issue is designed to honour the contributions of our colleague Neville Greaves who was among the first to apply newly-available synchrotron x-ray techniques to study the synthesis, structures and properties of advanced materials [1, 2]. His wide ranging work on ceramics, glasses and nanomaterials was celebrated in a recent issue of the J. Non-Cryst. Solids [3]. Neville's contributions to synchrotron research, highlighted here, focussed on design and construction of new beamline capabilities and sample environments to probe materials under different physical and chemical conditions, integrating various techniques to obtain complementary data on structure and bonding. The innovative nature of his work is illustrated by his studies of liquids and glasses, where he incorporated aerodynamic levitation into these experimental techniques, using both synchrotron x-ray and neutron beams to probe the structural transformations and dynamics combined with molecular dynamics simulations to study atomic scale organisation. His work has had a major impact on fundamental condensed matter physics and chemistry as well as applied materials science; and in this issue, we present contributions from colleagues using and developing new experimental techniques at current and next-generation synchrotron, neutron and free-electron laser sources and in their own laboratories, that probe the fundamental physics, chemistry and functional properties of novel materials and processes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗