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At least 1,135 records · Page 63

Real-time time-dependent density functional theory in Quantum Espresso and related codes

A set of subroutines that interact with an existing computer program, Quantum Espresso (QE), that takes a set of electronic orbitals from QE and propagates them forward in time in response to a number of perturbations. These perturbations include the motion of ions and a wide spectrum of applied electromagnetic fields (e.g., static magnetic fields, slowly-varying electric fields, x-rays, etc.). From the time evolution of the electronic orbitals comes time-varying values of physical observables like the electronic charge and current densities and atomic forces. These are further post-processed to yield properties of interest like stopping powers, conductivities, and the dynamic structure factor. The electronic orbitals are described in a plane wave basis and the equations of motion are carried out using a unitary or approximately unitary time propagation algorithm. Related work will include subroutines for interfacing this capability, as well as others that already exist within QE, with a fork of QE that is more extensible and modular.SAND2019-12611 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

Baczewski, Andrew↗

Atomic-Layer Engineering of La 2-x Sr x CuO 4 —La 2-x Sr x ZnO 4 Heterostructures

The fabrication of trilayer superconductor-insulator-superconductor (SIS) Josephson junctions with high-temperature superconductor (HTS) electrodes requires atomically perfect interfaces. Therefore, despite great interest and efforts, this remained a challenge for over three decades. Here, we report the discovery of a new family of metastable materials, La 2-x Sr x ZnO 4 (LSZO), synthesized by atomic-layer-by-layer molecular beam epitaxy (ALL-MBE). We show that LSZO is insulating and epitaxially compatible with an HTS compound, La 2-x Sr x CuO 4 (LSCO). Since the “parent” compound La 2-x Sr x ZnO 4 (LZO) is easier to grow, here we focus on this material as our insulating layer. Growing LZO at very low temperatures to reduce cation interdiffusion makes LSCO/LZO interfaces atomically sharp. We show that in LSCO/LZO/LSCO trilayers, the superconducting properties of the LSCO electrodes remain undiminished, unlike in previous attempts with insulator barriers made of other materials. This opens prospects to produce high-quality HTS tunnel junctions.

36 MATERIALS SCIENCE↗

Parametric fit to electron transport properties

Experimental data acquired over the past few years were gathered, and parametric fits made to these data. The following properties of electron transport were represented by simple functions of atomic number and energy: transmitted electron number, transmitted electron spectra, range, backscatter coefficient, angular distribution, energy deposition, bremsstrahlung intensity and energy spectra, and bremsstrahlung angular distribution and photon attenuation. The formulas cover the energy ranges of interest in space shielding problems (0.1 to 10.0 MeV). Procedures for using these formulas in practical situations are suggested.

Lonergan, J. A.↗

Laser surface interactions of high-T(sub c) superconductors

During the past two years, one of the most exciting research fields in science has been the study of the newly discovered high-T(sub c) metal oxide superconductors. Although many theoretical models were proposed, there is no general agreement on any theory to explain these materials. One of the peculiar features of these high-T(sub c) materials is the noninteger number of oxygen atoms. The oxygen content is extremely critical to the superconductive properties. Take YBa2Cu3O(7-x) as an example. Its superconductive properties disappear whenever x is larger than 0.5. The existence of Cu(+ 3) was considered to account for x less than 0.5. However, results from mass spectroscopy of laser desorbed species indicate that significant quantities of oxygen molecules are trapped in the bulk of these high-T(sub c) superconductors. It appears that these trapped oxygen molecules may play key roles in superconductive properties. Preparation of superconductive thin films are considered very important for the applications of these new superconductors for the electronics industry. Fluorescence spectra and ion spectra following laser ablation of high-temperature superconductors were obtained. A real time monitor for preparation of superconductive thin films can possibly be developed.

Chen, C. H.↗

Chemically Layered Porous Solids

Aerogels and other porous solids in which surfaces of pores have chemical properties varying with depth below macroscopic surfaces prepared by sequences of chemical treatments. Porous glass or silica bead treated to make two depth zones having different chemical properties. Beads dropped along tube filled with flowing gas containing atomic oxygen, generated in microwave discharge. General class of materials treatable include oxides of aluminum, silicon, zirconium, tin, titanium, and nickel, and mixtures of these oxides. Potential uses of treated materials include chromatographic separations, membrane separations, controlled releases of chemicals, and catalysis.

Koontz, Steve↗

Laser surface interaction of high-Tc superconductors

During the past two years, one of the most exciting research fields in science has been the study of the newly discovered high-T(sub c) metal oxide superconductors. Although many theoretical models were proposed, there is no general agreement on any theory to explain these materials. One of the peculiar features of these high-T(sub c) materials is the noninteger number of oxygen atoms. The oxygen content is extremely critical to the superconductive properties. Take YBa2Cu3O(7-x) as an example. Its superconductive properties disappear whenever x is larger than 0.5. The existence of Cu(+ 3) was considered to account for x less than 0.5. However, results from mass spectroscopy of laser desorbed species indicate that significant quantities of oxygen molecules are trapped in the bulk of these high-T(sub c) superconductors. It appears that these trapped oxygen molecules may play key roles in superconductive properties. Preparation of superconductive thin films are considered very important for the applications of these new superconductors for the electronics industry. Fluorescence spectra and ion spectra following laser ablation of high-temperature superconductors were obtained. A real time monitor for preparation of superconductive thin films can possibly be developed.

Chen, C. H.↗

Long Duration Exposure Facility (LDEF) preliminary findings: LEO space effects on the space plasma-voltage drainage experiment

The Space Plasma-High Voltage Drainage Experiment (SP-HVDE) provided a unique opportunity to study long term space environmental effects on materials because it was comprised of two identical experimental trays; one tray located on the ram facing side (D-10), and the other on the wake facing side (B-4) of the LDEF. This configuration allows for the comparison of identical materials exposed to two distinctly different environments. The purpose of this work is to document an assessment of the effects of five and three quarters years of low Earth orbital space exposure on materials comprising the SP-HVDE (experiment no. A0054). The findings of the materials investigation reported focus on atomic oxygen effects, micrometeor and debris impact site documentation, thermal property measurements, and environmentally induced contamination.

Blakkolb, Brian K.↗

Performance characteristics of LOX-H2, tangential-entry, swirl-coaxial, rocket injectors

Development of a high performing swirl-coaxial injector requires an understanding of fundamental performance characteristics. This paper addresses the findings of studies on cold flow atomic characterizations which provided information on the influence of fluid properties and element operating conditions on the produced droplet sprays. These findings are applied to actual rocket conditions. The performance characteristics of swirl-coaxial injection elements under multi-element hot-fire conditions were obtained by analysis of combustion performance data from three separate test series. The injection elements are described and test results are analyzed using multi-variable linear regression. A direct comparison of test results indicated that reduced fuel injection velocity improved injection element performance through improved propellant mixing.

Howell, Doug↗

Polyimides That Contain Pendent Siloxane Groups

Polyimides containing pendent siloxane groups (PISOXs) synthesized from polyimides containing hydroxy groups (PIOHs) according to either of two alternative approaches. Addition of pendent siloxane groups to polyimide decreases dielectric constant, and decreases absorption of moisture: these changes in properties advantageous in some electronic applications. Also enhance resistance to atomic oxygen in that they undergo slight degradation to form thin protective silicon oxide coats when exposed to atomic oxygen.

Connell, John W.↗

MSFC Investigations of Beta Cloth Darkening Due to Ultraviolet Radiation Interactions

A common component of multi-layer insulation blankets is beta cloth, a woven fiberglass cloth impregnated with Teflon. It is planned for extensive use on the International Space Station (ISS). The Environmental Effects Group of the Marshall Space Flight Center Materials, Processing and Manufacturing Department has investigated the impact of atomic oxygen (AO) and ultraviolet (UV) radiation on the optical properties of plain and aluminized beta cloth, both in the laboratory and as part of long-duration flight experiments. These investigations indicate that beta cloth was susceptible to darkening in the presence of UV radiation, dependent on the additives used. The presence of AO countered some, if not all, of the UV degradation.

Kamenetzky, Rachel R.↗

Comparison of Observed Beta Cloth Interactions with Simulated and Actual Space Environment

A common component of multilayer insulation blankets is beta cloth, a woven fiberglass cloth impregnated with Teflon(TM). It is planned for extensive use on the International Space Station. The Environmental Etl'ects Group of the Marshall Space Flight Center Materials, Processing, and Manufacturing Department has investigated the impact of atomic oxygen (AO) and ultraviolet (UV) radiation on the optical properties of plain and aluminized beta cloth. both in the laboratory and as part of long-duration flight experiments. These investigations indicate that beta cloth is susceptible to darkening in the presence of UV radiation, dependent on the additives used. AO interactions resulted in bleaching of the beta cloth.

Kamenetzy, R. R.↗

Computational Modeling as a Design Tool in Microelectronics Manufacturing

Plans to introduce pilot lines or fabs for 300 mm processing are in progress. The IC technology is simultaneously moving towards 0.25/0.18 micron. The convergence of these two trends places unprecedented stringent demands on processes and equipments. More than ever, computational modeling is called upon to play a complementary role in equipment and process design. The pace in hardware/process development needs a matching pace in software development: an aggressive move towards developing "virtual reactors" is desirable and essential to reduce design cycle and costs. This goal has three elements: reactor scale model, feature level model, and database of physical/chemical properties. With these elements coupled, the complete model should function as a design aid in a CAD environment. This talk would aim at the description of various elements. At the reactor level, continuum, DSMC(or particle) and hybrid models will be discussed and compared using examples of plasma and thermal process simulations. In microtopography evolution, approaches such as level set methods compete with conventional geometric models. Regardless of the approach, the reliance on empricism is to be eliminated through coupling to reactor model and computational surface science. This coupling poses challenging issues of orders of magnitude variation in length and time scales. Finally, database development has fallen behind; current situation is rapidly aggravated by the ever newer chemistries emerging to meet process metrics. The virtual reactor would be a useless concept without an accompanying reliable database that consists of: thermal reaction pathways and rate constants, electron-molecule cross sections, thermochemical properties, transport properties, and finally, surface data on the interaction of radicals, atoms and ions with various surfaces. Large scale computational chemistry efforts are critical as experiments alone cannot meet database needs due to the difficulties associated with such controlled experiments and costs.

Meyyappan, Meyya↗

Comparison of graphite, aluminum, and TransHab shielding material characteristics in a high-energy neutron field

Space radiation transport models clearly show that low atomic weight materials provide a better shielding protection for interplanetary human missions than high atomic weight materials. These model studies have concentrated on shielding properties against charged particles. A light-weight, inflatable habitat module called TransHab was built and shown to provide adequate protection against micrometeoroid impacts and good shielding properties against charged particle radiation in the International Space Station orbits. An experiment using a tissue equivalent proportional counter, to study the changes in dose and lineal energy spectra with graphite, aluminum, and a TransHab build-up as shielding, was carried out at the Los Alamos Nuclear Science Center neutron facility. It is a continuation of a previous study using regolith and doped polyethylene materials. This paper describes the results and their comparison with the previous study. Published by Elsevier Science Ltd.

NASA Center JSC↗

Strain Sensitivity in Single Walled Carbon Nanotubes for Multifunctional Materials

Single walled carbon nanotubes represent the future of structural aerospace vehicle systems due to their unparalleled strength characteristics and demonstrated multifunctionality. This multifunctionality rises from the CNT's unique capabilities for both metallic and semiconducting electron transport, electron spin polarizability, and band gap modulation under strain. By incorporating the use of electric field alignment and various lithography techniques, a single wall carbon nanotube (SWNT) test bed for measurement of conductivity/strain relationships has been developed. Nanotubes are deposited at specified locations through dielectrophoresis. The circuit is designed such that the central, current carrying section of the nanotube is exposed to enable atomic force microscopy and manipulation in situ while the transport properties of the junction are monitored. By applying this methodology to sensor development a flexible single wall carbon nanotube (SWNT) based strain sensitive device has been developed. Studies of tensile testing of the flexible SWNT device vs conductivity are also presented, demonstrating the feasibility of using single walled HiPCO (high-pressure carbon monoxide) carbon nanotubes as strain sensing agents in a multi-functional materials system.

Heath, D. M.↗

MSFC Thermal Protection System Materials on MISSE-6

The Lightweight Nonmetallic Thermal Protection Materials Technology (LNTPMT) program studied a number of ceramic matrix composites, ablator materials, and tile materials for durability in simulated space environment. Materials that indicated low atomic oxygen reactivity and negligible change in thermo-optical properties in ground testing were selected to fly on the Materials on International Space Station Experiment (MISSE)-6. These samples were exposed for 17 months to the low Earth orbit environment on both the ram and wake sides of MISSE-6B. Thermo-optical properties are discussed, along with any changes in mass.

Finckenor, Miria M.↗

Introduction: Photons and Ground-Based

A Conference on Measurement Techniques for Solar and Space Physics was held on 20-24 April 2015 in Boulder, Colorado, at the National Center for Atmospheric Research Center Green Campus. The present volume collects together the conference papers for photons and ground-based categories. This gathering of over 200 scientists and instrumentalists was born out of the desire to collect in one place the latest experiment and instrument technologies required for advancement of scientific knowledge in the disciplines of solar and space physics. The two goals for this conference and the subsequent publication of its content are (a) to describe measurement techniques and technology development needed to advance high priority science in the fields of solar and space physics; and (b) to provide a survey or reference of techniques for in situ measurement and remote sensing of space plasmas. Towards this end, our goal has always been inspired by the two 1998 Geophysical Monographs (Nos. 102 and 103) entitled, "Measurement Techniques in Space Plasmas" (particles and fields) [Pfaff et al., 1998a, 1998b], which have served as a reference and resource for advanced students, engineers, and scientists who wish to learn the fundamentals of measurement techniques and technology in this field. Those monographs were the product of an American Geophysical Union Chapman Conference that took place in Santa Fe, NM, in 1995: "Measurement Techniques in Space Plasmas-What Works, What Doesn't." Two decades later, we believe that it is appropriate to revisit this subject, in light of recent advances in technology, research platforms, and analysis techniques. Moreover, we now include direct measurements of neutral gases in the upper atmosphere, optical imaging techniques, and remote observations in space and on the ground. Accordingly, the workshop was organized among four areas of measurement techniques: particles, fields, photons, and ground-based. This two-set volume is largely composed of the content of that workshop. Special attention is given to those techniques and technologies that demonstrate promise of significant advancement in measurements that will enable the highest priority science as described in the 2012 National Research Council Decadal Survey [Baker and Zurbuchen et al., 2013]. Additionally, a broad tutorial survey of the current technologies is provided to serve as reference material and as a basis from which advanced and innovative ideas can be discussed and pursued. Included are instrumentation and techniques to observe the solar environment from its interior to its outer atmosphere, the heliosphere out to the interstellar regions, in geospace, and other planetary magnetospheres and atmospheres. To make significant progress in priority science as expressed in the National Research Council solar and space physics decadal survey and recent NASA Heliophysics roadmaps, identification of enabling new measurement techniques and technologies to be developed is required. Also, it is valuable to the community and future scientists and engineers to have a complete survey of the techniques and technologies used by the practitioners of solar and space physics. As with the 1995 conference and subsequent 1998 publication, it is incumbent on the community to identify those measurements that are particularly challenging and still require new techniques to be identified and tested to enable the necessary accuracy and resolution of certain parameters to be achieved. The following is a partial list of the measurement technique categories that are featured in these special publications: Particles; Thermal plasma to MeV energetic particles, neutral gas properties including winds, density, temperature, and composition, and enhanced neutral atom imaging; Fields; DC electric and magnetic fields, plasma waves, and electron drift instruments from which the plasma velocity information provides a measure of the DC electric field; Photons; Instruments sensitive from the near-infrared to X-rays; Contributions of techniques and technology for optical design, optical components, sensors, material selection for cameras, telescopes, and spectrographs; Ground based; Remote sensing methods for solar and geospace activity and space weather. The focus includes solar observatories, all-sky cameras, lidars, and ionosphere thermosphere mesosphere observatory systems such as radars, ionosondes, GPS receivers, magnetometers, conjugate observations, and airborne campaigns. The present volume collects together the papers for photons and ground-based categories. The companion volume collects together the papers for particles and fields categories. It is recognized that there are measurement techniques that overlap among the four categories. For example, use of microchannel plate detectors is used in photon and particle measurement techniques or the observation of visible photons and magnetic fields in space and on the ground share common technologies. Therefore, the reader should consider the entire collection of papers as they seek to understand particular applications. We hope that these volumes will be as valuable as a reference for our community as the earlier 1998 volumes have been.

Spann, James↗