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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 379 records · Page 21

Kinetic lattice Monte Carlo model for oxygen vacancy diffusion in praseodymium doped ceria: Applications to materials design

Kinetic lattice Monte Carlo (KLMC) model is developed for investigating oxygen vacancy diffusion in praseodymium-doped ceria. The current approach uses a database of activation energies for oxygen vacancy migration, calculated using first-principles, for various migration pathways in praseodymium-doped ceria. Since the first-principles calculations revealed significant vacancy-vacancy repulsion, we investigate the importance of that effect by conducting simulations with and without a repulsive interaction. Initially, as dopant concentrations increase, vacancy concentration and thus conductivity increases. However, at higher concentrations, vacancies interfere and repel one another, and dopants trap vacancies, creating a 'traffic jam' that decreases conductivity, which is consistent with the experimental findings. The modeled effective activation energy for vacancy migration slightly increased with increasing dopant concentration in qualitative agreement with the experiment. The current methodology comprising a blend of first-principle calculations and KLMC model provides a very powerful fundamental tool for predicting the optimal dopant concentration in ceria related materials. -- graphical abstract: Ionic conductivity in praseodymium doped ceria as a function of dopant concentration calculated using the kinetic lattice Monte Carlo vacancy-repelling model, which predicts the optimal composition for achieving maximum conductivity. Display Omitted Research highlights: {yields} KLMC method calculates the accurate time-dependent diffusion of oxygen vacancies. {yields} KLMC-VR model predicts a dopant concentration of {approx}15-20% to be optimal in PDC. {yields} At higher dopant concentration, vacancies interfere and repel one another, and dopants trap vacancies. {yields} Activation energy for vacancy migration increases as a function of dopant content

36 MATERIALS SCIENCE↗

Electrical properties and scaling behaviour of rare earth based Ho{sub 2}CoZrO{sub 6} double perovskite ceramics

Graphical abstract: The X-ray diffraction analysis suggests that the compound crystallizes in monoclinic phase at room temperature with β = 108.51 ± 0.021° (a = 8.1858 ± 0.0023 Å, b = 5.2599 ± 0.0027 Å, c = 7.9874 ± 0.0031 Å) and cell volume = 324.17 Å{sup 3}. The SEM image indicates the uniformity of the grains in the samples. The grain size of the microstructure of HCZ is found to be ∼0.48 μm on average. Display Omitted Highlights: ► The conduction mechanism in HCZ may be due to hopping of small polaron. ► The material shows semiconducting behaviour. ► Conductivity obeys Jonscher's power law with high frequency dispersion. ► Both long-range and localized relaxation are present. -- Abstract: The Ho{sub 2}CoZrO{sub 6} (HCZ) double perovskite has been prepared in polycrystalline form by solid state reaction technique. The analysis of the X-ray powder diffraction pattern indicates that the crystal structure is monoclinic at room temperature with cell parameters a = 8.1858 ± 0.0023 Å, b = 5.2599 ± 0.0027 Å, c = 7.9874 ± 0.0031 Å and β = 108.51 ± 0.021°. The compound shows significant frequency dispersion in its dielectric properties. The Cole–Cole model is used to determine the polydispersive nature of dielectric relaxation. The scaling behaviour of dielectric loss and imaginary electric modulus suggest that the relaxation describe same mechanism at various temperatures. Impedance data presented in the Nyquist plot (Z″ versus Z′) are used to identify an equivalent circuit and to know the bulk and interface contributions. The complex impedance analysis of HCZ exhibits the appearance of both the grain and the grain-boundary contribution. The frequency dependent conductivity spectra follow the universal power law. The magnitude of the activation energy indicates that the carrier transport is due to the hopping conduction.

36 MATERIALS SCIENCE↗

A carbon foam with a bimodal micro–mesoporous structure prepared from larch sawdust for the gas-phase toluene adsorption

Highlights: ► Network carbon foam containing a bimodal pore distribution was prepared from Larch. ► Liquefaction route was used for the preparation of morphology controllable carbon. ► Pore structure of carbon foam was controlled through KOH activation. - Abstract: A carbon foam with a bimodal micro–mesopore distribution, was prepared by submitting larch sawdust to liquefaction, resinification, foaming, carbonization and KOH activation. The morphology, pore texture and crystal microstructure was characterized by scanning and transmission electron microscopy, nitrogen adsorption analysis and X-ray powder diffraction. A honeycomb structure with adjacent cells was observed for the precursor of carbon foam. After KOH activation, the cell wall of precursor shrunk and broke. This lead to the formation of a well-connected 3D network and developed ligament pore structure (surface area of 554–1918 m{sup 2}/g) containing bimodal pores, 2.1 and 3.9 nm in diameter. The porous carbon foam prepared at 700 °C exhibited a much higher gas-phase toluene removal than commercial activated carbon fiber owing to the 3D network and bimodal pore structure.

36 MATERIALS SCIENCE↗

Rover Sequencing and Visualization Program

The Rover Sequencing and Visualization Program (RSVP) is the software tool for use in the Mars Exploration Rover (MER) mission for planning rover operations and generating command sequences for accomplishing those operations. RSVP combines three-dimensional (3D) visualization for immersive exploration of the operations area, stereoscopic image display for high-resolution examination of the downlinked imagery, and a sophisticated command-sequence editing tool for analysis and completion of the sequences. RSVP is linked with actual flight-code modules for operations rehearsal to provide feedback on the expected behavior of the rover prior to committing to a particular sequence. Playback tools allow for review of both rehearsed rover behavior and downlinked results of actual rover operations. These can be displayed simultaneously for comparison of rehearsed and actual activities for verification. The primary inputs to RSVP are downlink data products from the Operations Storage Server (OSS) and activity plans generated by the science team. The activity plans are high-level goals for the next day s activities. The downlink data products include imagery, terrain models, and telemetered engineering data on rover activities and state. The Rover Sequence Editor (RoSE) component of RSVP performs activity expansion to command sequences, command creation and editing with setting of command parameters, and viewing and management of rover resources. The HyperDrive component of RSVP performs 2D and 3D visualization of the rover s environment, graphical and animated review of rover-predicted and telemetered state, and creation and editing of command sequences related to mobility and Instrument Deployment Device (IDD) operations. Additionally, RoSE and HyperDrive together evaluate command sequences for potential violations of flight and safety rules. The products of RSVP include command sequences for uplink that are stored in the Distributed Object Manager (DOM) and predicted rover state histories stored in the OSS for comparison and validation of downlinked telemetry. The majority of components comprising RSVP utilize the MER command and activity dictionaries to automatically customize the system for MER activities. Thus, RSVP, being highly data driven, may be tailored to other missions with minimal effort. In addition, RSVP uses a distributed, message-passing architecture to allow multitasking, and collaborative visualization and sequence development by scattered team members.

Cooper, Brian↗

Update on Rover Sequencing and Visualization Program

The Rover Sequencing and Visualization Program (RSVP) has been updated. RSVP was reported in Rover Sequencing and Visualization Program (NPO-30845), NASA Tech Briefs, Vol. 29, No. 4 (April 2005), page 38. To recapitulate: The Rover Sequencing and Visualization Program (RSVP) is the software tool to be used in the Mars Exploration Rover (MER) mission for planning rover operations and generating command sequences for accomplishing those operations. RSVP combines three-dimensional (3D) visualization for immersive exploration of the operations area, stereoscopic image display for high-resolution examination of the downlinked imagery, and a sophisticated command-sequence editing tool for analysis and completion of the sequences. RSVP is linked with actual flight code modules for operations rehearsal to provide feedback on the expected behavior of the rover prior to committing to a particular sequence. Playback tools allow for review of both rehearsed rover behavior and downlinked results of actual rover operations. These can be displayed simultaneously for comparison of rehearsed and actual activities for verification. The primary inputs to RSVP are downlink data products from the Operations Storage Server (OSS) and activity plans generated by the science team. The activity plans are high-level goals for the next day s activities. The downlink data products include imagery, terrain models, and telemetered engineering data on rover activities and state. The Rover Sequence Editor (RoSE) component of RSVP performs activity expansion to command sequences, command creation and editing with setting of command parameters, and viewing and management of rover resources. The HyperDrive component of RSVP performs 2D and 3D visualization of the rover s environment, graphical and animated review of rover predicted and telemetered state, and creation and editing of command sequences related to mobility and Instrument Deployment Device (robotic arm) operations. Additionally, RoSE and HyperDrive together evaluate command sequences for potential violations of flight and safety rules. The products of RSVP include command sequences for uplink that are stored in the Distributed Object Manager (DOM) and predicted rover state histories stored in the OSS for comparison and validation of downlinked telemetry. The majority of components comprising RSVP utilize the MER command and activity dictionaries to automatically customize the system for MER activities.

Cooper, Brian↗

Microdynamics of active particles in defect-rich colloidal crystals

Hypothesis. Because they are self-propulsive, active colloidal particles can interact with their environment in ways that differ from passive, Brownian particles. Here, we explore how interactions in different microstructural regions may contribute to colloidal crystal annealing. Experiments. We investigate active particles propagating in a quasi-2D colloidal crystal monolayer produced by alternating current electric fields (active-to-passive particle ratio ~ 1:720). The active particle is a platinum Janus sphere propelled by asymmetric decomposition of hydrogen peroxide. Crystals are characterized for changes in void properties. The mean-squared-displacement of Janus particles are measured to determine how active microdynamics depend on the local microstructure, which is comprised of void regions, void-adjacent regions (defined as within three particle diameters of a void), and interstitial regions. Findings. At active particle energy E A = 2.55 k B T, the average void size increases as much as three times and the average void anisotropy increases about 40% relative to the passive case. Further, the average microdynamical enhancement, <δ(t)>, of Janus particles in the crystal relative to an equivalent passive Janus particle is reduced compared to that of a free, active particle (<δ(t) > is 1.88 ± 0.04 and 2.66 ± 0.08, respectively). The concentration of active particles is enriched in void and void-adjacent regions. Active particles exhibit the greatest change in dynamics relative to the passive control in void-adjacent regions (<δ(t)> = 2.58 ± 0.06). The results support the conjecture that active particle microdynamical enhancement in crystal lattices is affected by local defect structure.

36 MATERIALS SCIENCE↗

Influence of TiO 2 on the densification behaviour of Yb 2 O 3

The effect of temperature and heating rate on the densification of ytterbia (Yb 2 O 3 ), with and without titania (TiO 2 ) doping was investigated. It is shown that up to a certain doping level, titania doping enhances the densification behaviour of ytterbia. The effect of titania doping on crystal structure confirms that titania is substitutionally incorporated in ytterbia up to the solubility limit, which corresponds well with the densification results. The increased densification rate of titania-doped ytterbia is attributed to the formation of cation vacancy and lattice distortion. Using constant heating rate experiments, the activation energy for densification has been calculated and it is shown that in the intermediate density range (60% to 85%), the activation energy is independent of the density. Furthermore, titania doping increases the activation energy for densification.

20 FOSSIL-FUELED POWER PLANTS↗

Radiation tolerance characterization of dual band InAs/GaSb type-II strain-layer superlattice pBp detectors using 63 MeV protons

The radiation tolerance characterization of dual band InAs/GaSb type-II strain-layer superlattice pBp detectors of varying size using 63 MeV proton irradiation is presented. The detectors' mid-wave infrared performance degraded with increasing proton fluence {Phi}{sub P} up to 3.75 Multiplication-Sign 10{sup 12} cm{sup -2} or, equivalently, a total ionizing dose = 500 kRad (Si). At this {Phi}{sub P}, an {approx}31% drop in quantum efficiency {eta}, {approx}2 order increase in dark current density J{sub D}, and consequently, >1 order drop in calculated detectivity D* were observed. Proton damage factors were determined for {eta} and D*. Arrhenius-analysis of temperature-dependent J{sub D} measurements reflected significant changes in the activation energies following irradiation.

36 MATERIALS SCIENCE↗

Annual Highlights of Results from the International Space Station October 1, 2017 - October 1, 2018

The International Space Station (ISS) is a unique place – a convergence of science, technology and human innovation that demonstrates new technologies and makes research breakthroughs that cannot be accomplished on Earth. As an international laboratory for scientific research in microgravity, the space station’s international crew lives and works while traveling at a speed of about five miles per second as they make new discoveries in the disciplines of biology and biotechnology, Earth and space science, human research, physical science, educational activities, and technology development and demonstrations.

ISS research highlight↗

Effect of applied potential on metal surfaces: Surface energy, Wulff shape and charge distribution

Here we use grand canonical density functional theory to predict the surface energies, Wulff shapes, charge distributions and catalytically active sites of different metal surfaces under electrochemical conditions. We propose a method for computing surface energies from grand canonical density functional theory (GC-DFT) calculations of periodic slab models and use it to compute the surface energies of the facets of Pt, Cu, and Ag crystals to predict their Wulff shapes under electrochemical conditions. GC-DFT predicts that, for the pure metals studied, solvation only slightly affects the Wulff shape while applied potentials considerably affect the surface energies and corresponding Wulff shapes. We used Bader charge analysis of GC-DFT computed electron densities to investigate the effect of applied potential on the distribution of electron density over the atoms of the surfaces of Pt, Cu, Ag, and the 75–25 Ag-Pt and Au-Ni alloys. This analysis shows that, under an applied potential, the electron density is unevenly distributed over the surface atoms and that the charges of atoms more exposed to solvent are more sensitive to bias. Our results show that the most sensitive atom to bias can be used to identify the most favorable adsorption site and thus, the active sites of electrochemical reactions, which is computationally less demanding than calculating the adsorption energies on all possible adsorption sites.

36 MATERIALS SCIENCE↗

Engineered biochar from pine wood: Characterization and potential application for removal of sulfamethoxazole in water

The adsorption of sulfamethoxazole (SMX) onto a NaOH-activated pine wood-derived biochar was investigated via batch experiments and models. Surprisingly, the maximum adsorption capacity of activated biochar for SMX (397.29 mg/g) was superior than those of pristine biochars from various feedstock, but comparable to those of commercially available activated carbons. Elovich kinetic and Freundlich isotherm models revealed the best fitted ones for the adsorption of SMX onto the activated biochar indicating chemisorptive interaction occurred on surface of the activated biochar. In addition, the intraparticle diffusion limitation was thought to be the major barrier for the adsorption of SMX on the activated biochar. The main mechanisms for the activated biochar would include hydrophobic, π-π interactions and hydrogen bonding. This was consistent with the changes in physicochemical properties of the activated biochar (e.g., increase in sp 2 and surface area, but decrease in the ratios of O/C and H/C).

42 ENGINEERING↗

Leaching Studies for Copper and Solder Alloy Recovery from Shredded Particles of Waste Printed Circuit Boards

Printed circuit boards (PCBs) comprise various metals such as Cu, Sn, and Pb, as well as platinum group metals. The recovery of metals from PCBs is important not only due to the waste treatment but also for recycling of valuable metals. In the present work, the leaching process of Cu, Sn, and Pb from PCBs was studied using fluoroboric acid and hydrogen peroxide as the leaching agent and oxidant, respectively. Pertinent factors including concentration of acid, temperature, liquid-solid ratio, and concentration of oxidizing agent were evaluated. The results showed 99 pct of copper and 90 pct solder alloy were dissolved at a temperature of 298 K (25 °C) for 180 minutes using 0.6 M HBF{sub 4} for the particle size range of 0.15 to 0.4 mm. Moreover, solid/liquid ratio had insignificant effect on the recovery of metals. Kinetics analysis revealed that the chemical control regime governs the process with activation energy 41.25 and 38.9 kJ/mol for copper and lead leaching reactions, respectively.

36 MATERIALS SCIENCE↗

Optimization of Quenching Parameters for the Reduction of Titaniferous Magnetite Ore by Lean Grade Coal Using the Taguchi Method and Its Isothermal Kinetic Study

In the present study, a unique method is adopted to achieve higher reducibility of titaniferous magnetite lump ore (TMO). In this method, TMO is initially heated followed by water quenching. The quenching process generates cracks due to thermal shock in the dense TMO lumps, which, in turn, increases the extent of reduction (EOR) using the lean grade coal as a reductant. The optimum combination of parameters found by using Taguchi’s L{sub 27} orthogonal array (OA) (five factors, three levels) is − 8 + 4 mm of particle size (PS{sub 1}), 1423 K of quenching temperature (Qtemp{sub 2}), 15 minutes of quenching time (Qtime{sub 3}), 3 times the number of quenching {(No. of Q)_3}, and 120 minutes of reduction time (Rtime{sub 3}) at fixed reduction temperature of 1473 K. At optimized levels of the parameters, 92.39 pct reduction is achieved. Isothermal reduction kinetics of the quenched TMO lumps at the optimized condition reveals mixed controlled mechanisms [initially contracting geometry (CG3) followed by diffusion (D3)]. Activation energies calculated are 69.895 KJ/mole for CG3 and 39.084 KJ/mole for D3.

36 MATERIALS SCIENCE↗

Interfacial Layer Growth Condition Dependent Electrical Conduction in HfO2/SiO2 Heterostructured Thin Films

The electrical conduction mechanism contributing to the leakage current at different field regions has been studied in this work. The current-voltage (I-V) measurement of TiN/HfO{sub 2}/SiO{sub 2}/P-Si nMOS capacitor has been taken for two different interfacial layer (SiO{sub 2}) growth conditions such as in situ steam grown (ISSG) and chemical processes. It is observed that Poole-Frenkel mechanism is the dominant conduction mechanism in high field region whereas Ohmic conduction is dominant in the low field region. Also it is seen that the gate leakage current is reduced for the devices having chemically grown interfacial layer compared to that of ISSG devices. Both trap energy level ({phi}{sub t}) and activation energy (E{sub a}) increase in the chemically grown interfacial layer devices for the Poole-Frenkel and Ohmic conduction mechanisms respectively in comparison to ISSG devices. Trap energy level ({phi}{sub t}) of {approx} 0.2 eV, obtained from Poole-Frenkel mechanism indicates that the doubly ionized oxygen vacancies (V{sup 2-}) are the active defects and are contributing to the leakage current in these devices.

14 SOLAR ENERGY↗

Fundamental Science with Pulsed Power: Research Opportunities and User Meeting.

The fifth Fundamental Science with Pulsed Power: Research Opportunities and User Meeting was held in Albuquerque, NM, July 20-­23, 2014. The purpose of the workshop was to bring together leading scientists in four research areas with active fundamental science research at Sandia’s Z facility: Magnetized Liner Inertial Fusion (MagLIF), Planetary Science, Astrophysics, and Material Science. The workshop was focused on discussing opportunities for high-­impact research using Sandia’s Z machine, a future 100 GPa class facility, and possible topics for growing the academic (off-Z-campus) science relevant to the Z Fundamental Science Program (ZFSP) and related projects in astrophysics, planetary science, MagLIF- relevant magnetized HED science, and materials science. The user meeting was for Z collaborative users to: a) hear about the Z accelerator facility status and plans, b) present the status of their research, and c) be provided with a venue to meet and work as groups. Following presentations by Mark Herrmann and Joel Lash on the fundamental science program on Z and the status of the Z facility where plenary sessions for the four research areas. The third day of the workshop was devoted to breakout sessions in the four research areas. The plenary-­ and breakout sessions were for the four areas organized by Dan Sinars (MagLIF), Dylan Spaulding (Planetary Science), Don Winget and Jim Bailey (Astrophysics), and Thomas Mattsson (Material Science). Concluding the workshop were an outbrief session where the leads presented a summary of the discussions in each working group to the full workshop. A summary of discussions and conclusions from each of the research areas follows and the outbrief slides are included as appendices.

99 GENERAL AND MISCELLANEOUS↗

Characterization of nanostructured photosensitive (NiS){sub x}(CdS){sub (1-x)} composite thin films grown by successive ionic layer adsorption and reaction (SILAR) route

Highlights: {yields} Thin films of (NiS){sub x}(CdS){sub (1-x)} with variable composition (x = 1 to 0) were deposited onto glass substrates by the successive ionic layer adsorption and reaction (SILAR) method. {yields} The structural, surface morphological and electrical characterizations of the as deposited and annealed films were studied. {yields} The bandgap and activation energy of annealed (NiS){sub x}(CdS){sub (1-x)} film decrease with improvement in photosensitive nature. -- Abstract: Recently ternary semiconductor nanostructured composite materials have attracted the interest of researchers because of their photovoltaic applications. Thin films of (NiS){sub x}(CdS){sub (1-x)} with variable composition (x = 1-0) had been deposited onto glass substrates by the successive ionic layer adsorption and reaction (SILAR) method. As grown and annealed films were characterised by X-ray diffraction, scanning electron microscopy and EDAX to investigate structural and morphological properties. The (NiS){sub x}(CdS){sub (1-x)} films were polycrystalline in nature having mixed phase of rhombohedral and hexagonal crystal structure due to NiS and CdS respectively. The optical and electrical properties of (NiS){sub x}(CdS){sub (1-x)} thin films were studied to determine compsition dependent bandgap, activation energy and photconductivity. The bandgap and activation energy of annealed (NiS){sub x}(CdS){sub (1-x)} film decrease with improvement in photosensitive nature.

36 MATERIALS SCIENCE↗

Interfacial Layer Growth Condition Dependent Carrier Transport Mechanisms in HfO2/SiO2 Gate Stacks

The temperature and field dependent leakage current in HfO{sub 2}/SiO{sub 2} gate stack for in situ steam grown and chemical interfacial layers (ILs) are studied in the temperature range of 20 C to 105 C. Poole-Frenkel mechanism in high field whereas Ohmic conduction in low field region are dominant for both devices. Leakage current decreases whereas both trap energy level ({phi}{sub t}) and activation energy (E{sub a}) increase for chemically grown IL devices. The trap level energy, ({phi}{sub t}) -0.2 eV, indicates that doubly charged oxygen vacancies (V{sup 2-}) are the active electron traps which contribute to the leakage current in these gate stacks.

14 SOLAR ENERGY↗